6SC3

THERMOLYSIN IN COMPLEX WITH FRAGMENT J62

PDB DOI: https://doi.org/10.2210/pdb6SC3/pdb

Classification: HYDROLASE
Organism(s): Bacillus thermoproteolyticus
Mutation(s): No

Deposited: 2019-07-23 Released: 2020-08-26
Deposition Author(s): Magari, F., Heine, A., Klebe, G.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.82 Å
R-Value Free: 0.205
R-Value Work: 0.164
R-Value Observed: 0.166

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

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

Re-refinement Note

This entry reflects an alternative modeling of the original data in: 6SC1

Literature

THERMOLYSIN IN COMPLEX WITH FRAGMENT J62

Magari, F., Heine, A., Klebe, G.

To be published.

Macromolecule Content

Total Structure Weight: 34.9 kDa
Atom Count: 2,645
Modelled Residue Count: 316
Deposited Residue Count: 316
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Thermolysin	A [auth E]	316	Bacillus thermoproteolyticus	Mutation(s): 0 EC: 3.4.24.27
UniProt
Find proteins for P00800 (Bacillus thermoproteolyticus) Explore P00800 Go to UniProtKB: P00800
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P00800
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 5 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
0A9 (Subject of Investigation/LOI) Query on 0A9 Download Ideal Coordinates CCD File SDF format, chain H [auth E] MOL2 format, chain H [auth E] mmCIF format, chain H [auth E]	H [auth E]	methyl L-phenylalaninate C₁₀ H₁₃ N O₂ VSDUZFOSJDMAFZ-VIFPVBQESA-N		Interactions Focus chain H [auth E] Interactions & Density Focus chain H [auth E]
DMS Query on DMS Download Ideal Coordinates CCD File SDF format, chain I [auth E] MOL2 format, chain I [auth E] mmCIF format, chain I [auth E]	I [auth E]	DIMETHYL SULFOXIDE C₂ H₆ O S IAZDPXIOMUYVGZ-UHFFFAOYSA-N		Interactions Focus chain I [auth E] Interactions & Density Focus chain I [auth E]
ZN Query on ZN Download Ideal Coordinates CCD File SDF format, chain F [auth E] MOL2 format, chain F [auth E] mmCIF format, chain F [auth E]	F [auth E]	ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N		Interactions Focus chain F [auth E] Interactions & Density Focus chain F [auth E]
BCT Query on BCT Download Ideal Coordinates CCD File SDF format, chain G [auth E] MOL2 format, chain G [auth E] mmCIF format, chain G [auth E]	G [auth E]	BICARBONATE ION C H O₃ BVKZGUZCCUSVTD-UHFFFAOYSA-M		Interactions Focus chain G [auth E] Interactions & Density Focus chain G [auth E]
CA Query on CA Download Ideal Coordinates CCD File SDF format, chain B [auth E] SDF format, chain C [auth E] SDF format, chain D [auth E] SDF format, chain E MOL2 format, chain B [auth E] MOL2 format, chain C [auth E] MOL2 format, chain D [auth E] MOL2 format, chain E mmCIF format, chain B [auth E] mmCIF format, chain C [auth E] mmCIF format, chain D [auth E] mmCIF format, chain E	B [auth E], C [auth E], D [auth E], E	CALCIUM ION Ca BHPQYMZQTOCNFJ-UHFFFAOYSA-N		Interactions Focus chain B [auth E] Focus chain C [auth E] Focus chain D [auth E] Focus chain E Interactions & Density Focus chain B [auth E] Focus chain C [auth E] Focus chain D [auth E] Focus chain E