7QW3

R396W mutant of the vanadium-dependent bromoperoxidase from Corallina pilulifera in complex with Br ion.

PDB DOI: https://doi.org/10.2210/pdb7QW3/pdb

Classification: OXIDOREDUCTASE
Organism(s): Corallina pilulifera
Expression System: Saccharomyces cerevisiae
Mutation(s): No

Deposited: 2022-01-24 Released: 2023-02-01
Deposition Author(s): Isupov, M.N., Mitchell, D., Littelchild, J.A., Garcia-Rodriguez, E.
Funding Organization(s): Biotechnology and Biological Sciences Research Council (BBSRC)

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.78 Å
R-Value Free: 0.171
R-Value Work: 0.143

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

This is version 1.1 of the entry. See complete history.

Literature

R396W mutant of the vanadium-dependent bromoperoxidase from Corallina pilulifera

Isupov, M.N., Mitchell, D., Littelchild, J.A., Garcia-Rodriguez, E.

To be published.

Macromolecule Content

Total Structure Weight: 268.12 kDa
Atom Count: 23,528
Modelled Residue Count: 2,388
Deposited Residue Count: 2,392
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Vanadium-dependent bromoperoxidase	A [auth AAA], B [auth BBB], C [auth CCC], D [auth DDD]	598	Corallina pilulifera	Mutation(s): 0 EC: 1.11.1.18
UniProt
Find proteins for O81959 (Corallina pilulifera) Explore O81959 Go to UniProtKB: O81959
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	O81959
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 5 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
PO4 Query on PO4 Download Ideal Coordinates CCD File SDF format, chain BA [auth BBB] SDF format, chain E [auth AAA] SDF format, chain G [auth AAA] SDF format, chain IB [auth DDD] SDF format, chain KB [auth DDD] SDF format, chain PA [auth CCC] SDF format, chain RA [auth CCC] SDF format, chain W [auth AAA] SDF format, chain Z [auth BBB] MOL2 format, chain BA [auth BBB] MOL2 format, chain E [auth AAA] MOL2 format, chain G [auth AAA] MOL2 format, chain IB [auth DDD] MOL2 format, chain KB [auth DDD] MOL2 format, chain PA [auth CCC] MOL2 format, chain RA [auth CCC] MOL2 format, chain W [auth AAA] MOL2 format, chain Z [auth BBB] mmCIF format, chain BA [auth BBB] mmCIF format, chain E [auth AAA] mmCIF format, chain G [auth AAA] mmCIF format, chain IB [auth DDD] mmCIF format, chain KB [auth DDD] mmCIF format, chain PA [auth CCC] mmCIF format, chain RA [auth CCC] mmCIF format, chain W [auth AAA] mmCIF format, chain Z [auth BBB]	BA [auth BBB] E [auth AAA] G [auth AAA] IB [auth DDD] KB [auth DDD] BA [auth BBB], E [auth AAA], G [auth AAA], IB [auth DDD], KB [auth DDD], PA [auth CCC], RA [auth CCC], W [auth AAA], Z [auth BBB]	PHOSPHATE ION O₄ P NBIIXXVUZAFLBC-UHFFFAOYSA-K		Interactions Focus chain BA [auth BBB] Focus chain E [auth AAA] Focus chain G [auth AAA] Focus chain IB [auth DDD] Focus chain KB [auth DDD] Focus chain PA [auth CCC] Focus chain RA [auth CCC] Focus chain W [auth AAA] Focus chain Z [auth BBB] Interactions & Density Focus chain BA [auth BBB] Focus chain E [auth AAA] Focus chain G [auth AAA] Focus chain IB [auth DDD] Focus chain KB [auth DDD] Focus chain PA [auth CCC] Focus chain RA [auth CCC] Focus chain W [auth AAA] Focus chain Z [auth BBB]
GOL Query on GOL Download Ideal Coordinates CCD File SDF format, chain AB [auth CCC] SDF format, chain BB [auth CCC] SDF format, chain CB [auth CCC] SDF format, chain DB [auth CCC] SDF format, chain EB [auth CCC] SDF format, chain FA [auth BBB] SDF format, chain GA [auth BBB] SDF format, chain GB [auth CCC] SDF format, chain HA [auth BBB] SDF format, chain IA [auth BBB] SDF format, chain JA [auth BBB] SDF format, chain KA [auth BBB] SDF format, chain L [auth AAA] SDF format, chain LA [auth BBB] SDF format, chain M [auth AAA] SDF format, chain MA [auth BBB] SDF format, chain N [auth AAA] SDF format, chain O [auth AAA] SDF format, chain OB [auth DDD] SDF format, chain P [auth AAA] SDF format, chain PB [auth DDD] SDF format, chain Q [auth AAA] SDF format, chain QB [auth DDD] SDF format, chain R [auth AAA] SDF format, chain RB [auth DDD] SDF format, chain S [auth AAA] SDF format, chain SB [auth DDD] SDF format, chain T [auth AAA] SDF format, chain TB [auth DDD] SDF format, chain UB [auth DDD] SDF format, chain V [auth AAA] SDF format, chain VA [auth CCC] SDF format, chain VB [auth DDD] SDF format, chain WA [auth CCC] SDF format, chain WB [auth DDD] SDF format, chain XA [auth CCC] SDF format, chain XB [auth DDD] SDF format, chain YA [auth CCC] SDF format, chain ZA [auth CCC] MOL2 format, chain AB [auth CCC] MOL2 format, chain BB [auth CCC] MOL2 format, chain CB [auth CCC] MOL2 format, chain DB [auth CCC] MOL2 format, chain EB [auth CCC] MOL2 format, chain FA [auth BBB] MOL2 format, chain GA [auth BBB] MOL2 format, chain GB [auth CCC] MOL2 format, chain HA [auth BBB] MOL2 format, chain IA [auth BBB] MOL2 format, chain JA [auth BBB] MOL2 format, chain KA [auth BBB] MOL2 format, chain L [auth AAA] MOL2 format, chain LA [auth BBB] MOL2 format, chain M [auth AAA] MOL2 format, chain MA [auth BBB] MOL2 format, chain N [auth AAA] MOL2 format, chain O [auth AAA] MOL2 format, chain OB [auth DDD] MOL2 format, chain P [auth AAA] MOL2 format, chain PB [auth DDD] MOL2 format, chain Q [auth AAA] MOL2 format, chain QB [auth DDD] MOL2 format, chain R [auth AAA] MOL2 format, chain RB [auth DDD] MOL2 format, chain S [auth AAA] MOL2 format, chain SB [auth DDD] MOL2 format, chain T [auth AAA] MOL2 format, chain TB [auth DDD] MOL2 format, chain UB [auth DDD] MOL2 format, chain V [auth AAA] MOL2 format, chain VA [auth CCC] MOL2 format, chain VB [auth DDD] MOL2 format, chain WA [auth CCC] MOL2 format, chain WB [auth DDD] MOL2 format, chain XA [auth CCC] MOL2 format, chain XB [auth DDD] MOL2 format, chain YA [auth CCC] MOL2 format, chain ZA [auth CCC] mmCIF format, chain AB [auth CCC] mmCIF format, chain BB [auth CCC] mmCIF format, chain CB [auth CCC] mmCIF format, chain DB [auth CCC] mmCIF format, chain EB [auth CCC] mmCIF format, chain FA [auth BBB] mmCIF format, chain GA [auth BBB] mmCIF format, chain GB [auth CCC] mmCIF format, chain HA [auth BBB] mmCIF format, chain IA [auth BBB] mmCIF format, chain JA [auth BBB] mmCIF format, chain KA [auth BBB] mmCIF format, chain L [auth AAA] mmCIF format, chain LA [auth BBB] mmCIF format, chain M [auth AAA] mmCIF format, chain MA [auth BBB] mmCIF format, chain N [auth AAA] mmCIF format, chain O [auth AAA] mmCIF format, chain OB [auth DDD] mmCIF format, chain P [auth AAA] mmCIF format, chain PB [auth DDD] mmCIF format, chain Q [auth AAA] mmCIF format, chain QB [auth DDD] mmCIF format, chain R [auth AAA] mmCIF format, chain RB [auth DDD] mmCIF format, chain S [auth AAA] mmCIF format, chain SB [auth DDD] mmCIF format, chain T [auth AAA] mmCIF format, chain TB [auth DDD] mmCIF format, chain UB [auth DDD] mmCIF format, chain V [auth AAA] mmCIF format, chain VA [auth CCC] mmCIF format, chain VB [auth DDD] mmCIF format, chain WA [auth CCC] mmCIF format, chain WB [auth DDD] mmCIF format, chain XA [auth CCC] mmCIF format, chain XB [auth DDD] mmCIF format, chain YA [auth CCC] mmCIF format, chain ZA [auth CCC]	AB [auth CCC] BB [auth CCC] CB [auth CCC] DB [auth CCC] EB [auth CCC] AB [auth CCC], BB [auth CCC], CB [auth CCC], DB [auth CCC], EB [auth CCC], FA [auth BBB], GA [auth BBB], GB [auth CCC], HA [auth BBB], IA [auth BBB], JA [auth BBB], KA [auth BBB], L [auth AAA], LA [auth BBB], M [auth AAA], MA [auth BBB], N [auth AAA], O [auth AAA], OB [auth DDD], P [auth AAA], PB [auth DDD], Q [auth AAA], QB [auth DDD], R [auth AAA], RB [auth DDD], S [auth AAA], SB [auth DDD], T [auth AAA], TB [auth DDD], UB [auth DDD], V [auth AAA], VA [auth CCC], VB [auth DDD], WA [auth CCC], WB [auth DDD], XA [auth CCC], XB [auth DDD], YA [auth CCC], ZA [auth CCC]	GLYCEROL C₃ H₈ O₃ PEDCQBHIVMGVHV-UHFFFAOYSA-N		Interactions Focus chain AB [auth CCC] Focus chain BB [auth CCC] Focus chain CB [auth CCC] Focus chain DB [auth CCC] Focus chain EB [auth CCC] Focus chain FA [auth BBB] Focus chain GA [auth BBB] Focus chain GB [auth CCC] Focus chain HA [auth BBB] Focus chain IA [auth BBB] Focus chain JA [auth BBB] Focus chain KA [auth BBB] Focus chain L [auth AAA] Focus chain LA [auth BBB] Focus chain M [auth AAA] Focus chain MA [auth BBB] Focus chain N [auth AAA] Focus chain O [auth AAA] Focus chain OB [auth DDD] Focus chain P [auth AAA] Focus chain PB [auth DDD] Focus chain Q [auth AAA] Focus chain QB [auth DDD] Focus chain R [auth AAA] Focus chain RB [auth DDD] Focus chain S [auth AAA] Focus chain SB [auth DDD] Focus chain T [auth AAA] Focus chain TB [auth DDD] Focus chain UB [auth DDD] Focus chain V [auth AAA] Focus chain VA [auth CCC] Focus chain VB [auth DDD] Focus chain WA [auth CCC] Focus chain WB [auth DDD] Focus chain XA [auth CCC] Focus chain XB [auth DDD] Focus chain YA [auth CCC] Focus chain ZA [auth CCC] Interactions & Density Focus chain AB [auth CCC] Focus chain BB [auth CCC] Focus chain CB [auth CCC] Focus chain DB [auth CCC] Focus chain EB [auth CCC] Focus chain FA [auth BBB] Focus chain GA [auth BBB] Focus chain GB [auth CCC] Focus chain HA [auth BBB] Focus chain IA [auth BBB] Focus chain JA [auth BBB] Focus chain KA [auth BBB] Focus chain L [auth AAA] Focus chain LA [auth BBB] Focus chain M [auth AAA] Focus chain MA [auth BBB] Focus chain N [auth AAA] Focus chain O [auth AAA] Focus chain OB [auth DDD] Focus chain P [auth AAA] Focus chain PB [auth DDD] Focus chain Q [auth AAA] Focus chain QB [auth DDD] Focus chain R [auth AAA] Focus chain RB [auth DDD] Focus chain S [auth AAA] Focus chain SB [auth DDD] Focus chain T [auth AAA] Focus chain TB [auth DDD] Focus chain UB [auth DDD] Focus chain V [auth AAA] Focus chain VA [auth CCC] Focus chain VB [auth DDD] Focus chain WA [auth CCC] Focus chain WB [auth DDD] Focus chain XA [auth CCC] Focus chain XB [auth DDD] Focus chain YA [auth CCC] Focus chain ZA [auth CCC]
BR (Subject of Investigation/LOI) Query on BR Download Ideal Coordinates CCD File SDF format, chain CA [auth BBB] SDF format, chain DA [auth BBB] SDF format, chain EA [auth BBB] SDF format, chain FB [auth CCC] SDF format, chain H [auth AAA] SDF format, chain I [auth AAA] SDF format, chain J [auth AAA] SDF format, chain K [auth AAA] SDF format, chain LB [auth DDD] SDF format, chain MB [auth DDD] SDF format, chain NA [auth BBB] SDF format, chain SA [auth CCC] SDF format, chain TA [auth CCC] SDF format, chain U [auth AAA] SDF format, chain UA [auth CCC] SDF format, chain NB [auth DDD] MOL2 format, chain CA [auth BBB] MOL2 format, chain DA [auth BBB] MOL2 format, chain EA [auth BBB] MOL2 format, chain FB [auth CCC] MOL2 format, chain H [auth AAA] MOL2 format, chain I [auth AAA] MOL2 format, chain J [auth AAA] MOL2 format, chain K [auth AAA] MOL2 format, chain LB [auth DDD] MOL2 format, chain MB [auth DDD] MOL2 format, chain NA [auth BBB] MOL2 format, chain SA [auth CCC] MOL2 format, chain TA [auth CCC] MOL2 format, chain U [auth AAA] MOL2 format, chain UA [auth CCC] MOL2 format, chain NB [auth DDD] mmCIF format, chain CA [auth BBB] mmCIF format, chain DA [auth BBB] mmCIF format, chain EA [auth BBB] mmCIF format, chain FB [auth CCC] mmCIF format, chain H [auth AAA] mmCIF format, chain I [auth AAA] mmCIF format, chain J [auth AAA] mmCIF format, chain K [auth AAA] mmCIF format, chain LB [auth DDD] mmCIF format, chain MB [auth DDD] mmCIF format, chain NA [auth BBB] mmCIF format, chain SA [auth CCC] mmCIF format, chain TA [auth CCC] mmCIF format, chain U [auth AAA] mmCIF format, chain UA [auth CCC] mmCIF format, chain NB [auth DDD]	CA [auth BBB] DA [auth BBB] EA [auth BBB] FB [auth CCC] H [auth AAA] CA [auth BBB], DA [auth BBB], EA [auth BBB], FB [auth CCC], H [auth AAA], I [auth AAA], J [auth AAA], K [auth AAA], LB [auth DDD], MB [auth DDD], NA [auth BBB], NB [auth DDD], SA [auth CCC], TA [auth CCC], U [auth AAA], UA [auth CCC]	BROMIDE ION Br CPELXLSAUQHCOX-UHFFFAOYSA-M		Interactions Focus chain CA [auth BBB] Focus chain DA [auth BBB] Focus chain EA [auth BBB] Focus chain FB [auth CCC] Focus chain H [auth AAA] Focus chain I [auth AAA] Focus chain J [auth AAA] Focus chain K [auth AAA] Focus chain LB [auth DDD] Focus chain MB [auth DDD] Focus chain NA [auth BBB] Focus chain NB [auth DDD] Focus chain SA [auth CCC] Focus chain TA [auth CCC] Focus chain U [auth AAA] Focus chain UA [auth CCC] Interactions & Density Focus chain CA [auth BBB] Focus chain DA [auth BBB] Focus chain EA [auth BBB] Focus chain FB [auth CCC] Focus chain H [auth AAA] Focus chain I [auth AAA] Focus chain J [auth AAA] Focus chain K [auth AAA] Focus chain LB [auth DDD] Focus chain MB [auth DDD] Focus chain NA [auth BBB] Focus chain NB [auth DDD] Focus chain SA [auth CCC] Focus chain TA [auth CCC] Focus chain U [auth AAA] Focus chain UA [auth CCC]
CA (Subject of Investigation/LOI) Query on CA Download Ideal Coordinates CCD File SDF format, chain AA [auth BBB] SDF format, chain F [auth AAA] SDF format, chain JB [auth DDD] SDF format, chain QA [auth CCC] MOL2 format, chain AA [auth BBB] MOL2 format, chain F [auth AAA] MOL2 format, chain JB [auth DDD] MOL2 format, chain QA [auth CCC] mmCIF format, chain AA [auth BBB] mmCIF format, chain F [auth AAA] mmCIF format, chain JB [auth DDD] mmCIF format, chain QA [auth CCC]	AA [auth BBB], F [auth AAA], JB [auth DDD], QA [auth CCC]	CALCIUM ION Ca BHPQYMZQTOCNFJ-UHFFFAOYSA-N		Interactions Focus chain AA [auth BBB] Focus chain F [auth AAA] Focus chain JB [auth DDD] Focus chain QA [auth CCC] Interactions & Density Focus chain AA [auth BBB] Focus chain F [auth AAA] Focus chain JB [auth DDD] Focus chain QA [auth CCC]
NA Query on NA Download Ideal Coordinates CCD File SDF format, chain HB [auth CCC] SDF format, chain OA [auth BBB] SDF format, chain X [auth AAA] SDF format, chain Y [auth AAA] SDF format, chain YB [auth DDD] MOL2 format, chain HB [auth CCC] MOL2 format, chain OA [auth BBB] MOL2 format, chain X [auth AAA] MOL2 format, chain Y [auth AAA] MOL2 format, chain YB [auth DDD] mmCIF format, chain HB [auth CCC] mmCIF format, chain OA [auth BBB] mmCIF format, chain X [auth AAA] mmCIF format, chain Y [auth AAA] mmCIF format, chain YB [auth DDD]	HB [auth CCC], OA [auth BBB], X [auth AAA], Y [auth AAA], YB [auth DDD]	SODIUM ION Na FKNQFGJONOIPTF-UHFFFAOYSA-N		Interactions Focus chain HB [auth CCC] Focus chain OA [auth BBB] Focus chain X [auth AAA] Focus chain Y [auth AAA] Focus chain YB [auth DDD] Interactions & Density Focus chain HB [auth CCC] Focus chain OA [auth BBB] Focus chain X [auth AAA] Focus chain Y [auth AAA] Focus chain YB [auth DDD]