2Y6D

The Discovery of MMP7 Inhibitors Exploiting a Novel Selectivity Trigger

PDB DOI: https://doi.org/10.2210/pdb2Y6D/pdb

Classification: HYDROLASE
Organism(s): Homo sapiens
Expression System: Escherichia coli
Mutation(s): No

Deposited: 2011-01-20 Released: 2011-05-04
Deposition Author(s): Edman, K., Furber, M., Hemsley, P., Johansson, C., Pairaudeau, G., Petersen, J., Stocks, M., Tervo, A., Ward, A., Wells, E., Wissler, L.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.60 Å
R-Value Free: 0.216
R-Value Work: 0.196
R-Value Observed: 0.197

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.2 of the entry. See complete history.

Literature

The Discovery of Mmp7 Inhibitors Exploiting a Novel Selectivity Trigger.

Edman, K., Furber, M., Hemsley, P., Johansson, C., Pairaudeau, G., Petersen, J., Stocks, M., Tervo, A., Ward, A., Wells, E., Wissler, L.

(2011) ChemMedChem 6: 769

PubMed: 21520417 Search on PubMed
DOI: https://doi.org/10.1002/cmdc.201000550
Primary Citation of Related Structures:
2Y6C, 2Y6D

Organizational Affiliation

Global Structural Chemistry, AstraZeneca Mölndal, Mölndal, Sweden. Karl.Edman@astrazeneca.com

Macromolecule Content

Total Structure Weight: 20.13 kDa
Atom Count: 1,389
Modelled Residue Count: 160
Deposited Residue Count: 174
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
MATRILYSIN	A	174	Homo sapiens	Mutation(s): 0 EC: 3.4.24.23
UniProt & NIH Common Fund Data Resources
Find proteins for P09237 (Homo sapiens) Explore P09237 Go to UniProtKB: P09237
PHAROS: P09237 GTEx: ENSG00000137673
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P09237
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 4 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
TQJ Query on TQJ Download Ideal Coordinates CCD File SDF format, chain H [auth A] MOL2 format, chain H [auth A]	H [auth A]	N-[(2S)-1-[4-(5-BROMOPYRIDIN-2-YL)PIPERAZIN-1-YL]SULFONYL-5-PYRIMIDIN-2-YL-PENTAN-2-YL]-N-HYDROXY-METHANAMIDE C₁₉ H₂₅ Br N₆ O₄ S KOKUKBSLFSEGAT-KRWDZBQOSA-N		Interactions Focus chain H [auth A] Interactions & Density Focus chain H [auth A]
SO4 Query on SO4 Download Ideal Coordinates CCD File SDF format, chain F [auth A] SDF format, chain G [auth A] MOL2 format, chain F [auth A] MOL2 format, chain G [auth A]	F [auth A], G [auth A]	SULFATE ION O₄ S QAOWNCQODCNURD-UHFFFAOYSA-L		Interactions Focus chain F [auth A] Focus chain G [auth A] Interactions & Density Focus chain F [auth A] Focus chain G [auth A]
ZN Query on ZN Download Ideal Coordinates CCD File SDF format, chain D [auth A] SDF format, chain E [auth A] MOL2 format, chain D [auth A] MOL2 format, chain E [auth A]	D [auth A], E [auth A]	ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N		Interactions Focus chain D [auth A] Focus chain E [auth A] Interactions & Density Focus chain D [auth A] Focus chain E [auth A]
CA Query on CA Download Ideal Coordinates CCD File SDF format, chain B [auth A] SDF format, chain C [auth A] MOL2 format, chain B [auth A] MOL2 format, chain C [auth A]	B [auth A], C [auth A]	CALCIUM ION Ca BHPQYMZQTOCNFJ-UHFFFAOYSA-N		Interactions Focus chain B [auth A] Focus chain C [auth A] Interactions & Density Focus chain B [auth A] Focus chain C [auth A]