6SC0

THERMOLYSIN IN COMPLEX WITH FRAGMENT J22

PDB DOI: https://doi.org/10.2210/pdb6SC0/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: 1.53 Å
R-Value Free: 0.166
R-Value Work: 0.145
R-Value Observed: 0.146

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

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

Literature

THERMOLYSIN IN COMPLEX WITH FRAGMENT J22

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

To be published.

Macromolecule Content

Total Structure Weight: 35.12 kDa
Atom Count: 2,777
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 7 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
L5Q (Subject of Investigation/LOI) Query on L5Q Download Ideal Coordinates CCD File SDF format, chain J [auth E] MOL2 format, chain J [auth E] mmCIF format, chain J [auth E]	J [auth E]	5-methyl-~{N}-[2,2,2-tris(fluoranyl)ethyl]-1,2-oxazole-3-carboxamide C₇ H₇ F₃ N₂ O₂ XCSPVFNSKGQNKR-UHFFFAOYSA-N		Interactions Focus chain J [auth E] Interactions & Density Focus chain J [auth E]
TRS Query on TRS 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]	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL C₄ H₁₂ N O₃ LENZDBCJOHFCAS-UHFFFAOYSA-O		Interactions Focus chain G [auth E] Interactions & Density Focus chain G [auth E]
DMS Query on DMS 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]	DIMETHYL SULFOXIDE C₂ H₆ O S IAZDPXIOMUYVGZ-UHFFFAOYSA-N		Interactions Focus chain H [auth E] Interactions & Density Focus chain H [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 K [auth E] MOL2 format, chain K [auth E] mmCIF format, chain K [auth E]	K [auth E]	BICARBONATE ION C H O₃ BVKZGUZCCUSVTD-UHFFFAOYSA-M		Interactions Focus chain K [auth E] Interactions & Density Focus chain K [auth E]
IPA Query on IPA 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]	ISOPROPYL ALCOHOL C₃ H₈ O KFZMGEQAYNKOFK-UHFFFAOYSA-N		Interactions Focus chain I [auth E] Interactions & Density Focus chain I [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