7MTU

Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Bacillus anthracis in the complex with IMP and the inhibitor P221

PDB DOI: https://doi.org/10.2210/pdb7MTU/pdb
Entry: 7MTU supersedes: 5UUW

Classification: OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR
Organism(s): Bacillus anthracis
Expression System: Escherichia coli BL21(DE3)
Mutation(s): No

Deposited: 2021-05-13 Released: 2021-06-09
Deposition Author(s): Kim, Y., Maltseva, N., Makowska-Grzyska, M., Gu, M., Gollapalli, D., Hedstrom, L., Anderson, W.F., Joachimiak, A., Center for Structural Genomics of Infectious Diseases (CSGID)
Funding Organization(s): National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.34 Å
R-Value Free: 0.275
R-Value Work: 0.231
R-Value Observed: 0.233

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

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

Literature

Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Bacillus anthracis in the complex with IMP and the inhibitor P221

Kim, Y., Maltseva, N., Makowska-Grzyska, M., Gu, M., Gollapalli, D., Hedstrom, L., Anderson, W.F., Joachimiak, A., Center for Structural Genomics of Infectious Diseases (CSGID)

To be published.

Macromolecule Content

Total Structure Weight: 333.24 kDa
Atom Count: 21,561
Modelled Residue Count: 2,794
Deposited Residue Count: 3,072
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Inosine-5'-monophosphate dehydrogenase	A, B, C, D, E A, B, C, D, E, F, G, H	384	Bacillus anthracis	Mutation(s): 0 Gene Names: guaB, BA_0008, A9486_01210, ABW01_29210, BVG01_30935, COL95_27530 EC: 1.1.1.205
UniProt
Find proteins for A0A6L8P2U9 (Bacillus anthracis) Explore A0A6L8P2U9 Go to UniProtKB: A0A6L8P2U9
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	A0A6L8P2U9
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 5 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
ZO7 (Subject of Investigation/LOI) Query on ZO7 Download Ideal Coordinates CCD File SDF format, chain CA [auth F] SDF format, chain HA [auth G] SDF format, chain L [auth A] SDF format, chain NA [auth H] SDF format, chain P [auth B] SDF format, chain U [auth C] SDF format, chain X [auth D] SDF format, chain Z [auth E] MOL2 format, chain CA [auth F] MOL2 format, chain HA [auth G] MOL2 format, chain L [auth A] MOL2 format, chain NA [auth H] MOL2 format, chain P [auth B] MOL2 format, chain U [auth C] MOL2 format, chain X [auth D] MOL2 format, chain Z [auth E] mmCIF format, chain CA [auth F] mmCIF format, chain HA [auth G] mmCIF format, chain L [auth A] mmCIF format, chain NA [auth H] mmCIF format, chain P [auth B] mmCIF format, chain U [auth C] mmCIF format, chain X [auth D] mmCIF format, chain Z [auth E]	CA [auth F] HA [auth G] L [auth A] NA [auth H] P [auth B] CA [auth F], HA [auth G], L [auth A], NA [auth H], P [auth B], U [auth C], X [auth D], Z [auth E]	N-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-beta-D-arabinopyranosylamine C₂₄ H₃₀ Cl N₃ O₅ AFRUCARRYXUVSH-YUMYIRISSA-N		Interactions Focus chain CA [auth F] Focus chain HA [auth G] Focus chain L [auth A] Focus chain NA [auth H] Focus chain P [auth B] Focus chain U [auth C] Focus chain X [auth D] Focus chain Z [auth E] Interactions & Density Focus chain CA [auth F] Focus chain HA [auth G] Focus chain L [auth A] Focus chain NA [auth H] Focus chain P [auth B] Focus chain U [auth C] Focus chain X [auth D] Focus chain Z [auth E]
IMP Query on IMP Download Ideal Coordinates CCD File SDF format, chain BA [auth F] SDF format, chain GA [auth G] SDF format, chain I [auth A] SDF format, chain JA [auth H] SDF format, chain O [auth B] SDF format, chain S [auth C] SDF format, chain W [auth D] SDF format, chain Y [auth E] MOL2 format, chain BA [auth F] MOL2 format, chain GA [auth G] MOL2 format, chain I [auth A] MOL2 format, chain JA [auth H] MOL2 format, chain O [auth B] MOL2 format, chain S [auth C] MOL2 format, chain W [auth D] MOL2 format, chain Y [auth E] mmCIF format, chain BA [auth F] mmCIF format, chain GA [auth G] mmCIF format, chain I [auth A] mmCIF format, chain JA [auth H] mmCIF format, chain O [auth B] mmCIF format, chain S [auth C] mmCIF format, chain W [auth D] mmCIF format, chain Y [auth E]	BA [auth F] GA [auth G] I [auth A] JA [auth H] O [auth B] BA [auth F], GA [auth G], I [auth A], JA [auth H], O [auth B], S [auth C], W [auth D], Y [auth E]	INOSINIC ACID C₁₀ H₁₃ N₄ O₈ P GRSZFWQUAKGDAV-KQYNXXCUSA-N		Interactions Focus chain BA [auth F] Focus chain GA [auth G] Focus chain I [auth A] Focus chain JA [auth H] Focus chain O [auth B] Focus chain S [auth C] Focus chain W [auth D] Focus chain Y [auth E] Interactions & Density Focus chain BA [auth F] Focus chain GA [auth G] Focus chain I [auth A] Focus chain JA [auth H] Focus chain O [auth B] Focus chain S [auth C] Focus chain W [auth D] Focus chain Y [auth E]
GOL Query on GOL Download Ideal Coordinates CCD File SDF format, chain J [auth A] SDF format, chain K [auth A] SDF format, chain KA [auth H] SDF format, chain LA [auth H] SDF format, chain N [auth A] SDF format, chain T [auth C] MOL2 format, chain J [auth A] MOL2 format, chain K [auth A] MOL2 format, chain KA [auth H] MOL2 format, chain LA [auth H] MOL2 format, chain N [auth A] MOL2 format, chain T [auth C] mmCIF format, chain J [auth A] mmCIF format, chain K [auth A] mmCIF format, chain KA [auth H] mmCIF format, chain LA [auth H] mmCIF format, chain N [auth A] mmCIF format, chain T [auth C]	J [auth A] K [auth A] KA [auth H] LA [auth H] N [auth A] J [auth A], K [auth A], KA [auth H], LA [auth H], N [auth A], T [auth C]	GLYCEROL C₃ H₈ O₃ PEDCQBHIVMGVHV-UHFFFAOYSA-N		Interactions Focus chain J [auth A] Focus chain K [auth A] Focus chain KA [auth H] Focus chain LA [auth H] Focus chain N [auth A] Focus chain T [auth C] Interactions & Density Focus chain J [auth A] Focus chain K [auth A] Focus chain KA [auth H] Focus chain LA [auth H] Focus chain N [auth A] Focus chain T [auth C]
EDO Query on EDO Download Ideal Coordinates CCD File SDF format, chain EA [auth F] MOL2 format, chain EA [auth F] mmCIF format, chain EA [auth F]	EA [auth F]	1,2-ETHANEDIOL C₂ H₆ O₂ LYCAIKOWRPUZTN-UHFFFAOYSA-N		Interactions Focus chain EA [auth F] Interactions & Density Focus chain EA [auth F]
K Query on K Download Ideal Coordinates CCD File SDF format, chain AA [auth E] SDF format, chain DA [auth F] SDF format, chain FA [auth G] SDF format, chain IA [auth H] SDF format, chain M [auth A] SDF format, chain MA [auth H] SDF format, chain Q [auth B] SDF format, chain R [auth C] SDF format, chain V [auth D] MOL2 format, chain AA [auth E] MOL2 format, chain DA [auth F] MOL2 format, chain FA [auth G] MOL2 format, chain IA [auth H] MOL2 format, chain M [auth A] MOL2 format, chain MA [auth H] MOL2 format, chain Q [auth B] MOL2 format, chain R [auth C] MOL2 format, chain V [auth D] mmCIF format, chain AA [auth E] mmCIF format, chain DA [auth F] mmCIF format, chain FA [auth G] mmCIF format, chain IA [auth H] mmCIF format, chain M [auth A] mmCIF format, chain MA [auth H] mmCIF format, chain Q [auth B] mmCIF format, chain R [auth C] mmCIF format, chain V [auth D]	AA [auth E] DA [auth F] FA [auth G] IA [auth H] M [auth A] AA [auth E], DA [auth F], FA [auth G], IA [auth H], M [auth A], MA [auth H], Q [auth B], R [auth C], V [auth D]	POTASSIUM ION K NPYPAHLBTDXSSS-UHFFFAOYSA-N		Interactions Focus chain AA [auth E] Focus chain DA [auth F] Focus chain FA [auth G] Focus chain IA [auth H] Focus chain M [auth A] Focus chain MA [auth H] Focus chain Q [auth B] Focus chain R [auth C] Focus chain V [auth D] Interactions & Density Focus chain AA [auth E] Focus chain DA [auth F] Focus chain FA [auth G] Focus chain IA [auth H] Focus chain M [auth A] Focus chain MA [auth H] Focus chain Q [auth B] Focus chain R [auth C] Focus chain V [auth D]