Structure of PDB 4xct Chain A Binding Site BS07

Receptor Information

>4xct Chain A (length=157) Species: 9606 (Homo sapiens)

DLKWHHHNITYWIQNYSEDLPRAVIDDAFARAFALWSAVTPLTFTRVYSR
DADIVIQFGVAEHGDGYPFDGKDGLLAHAFPPGPGIQGDAHFDDDELWSL
GKGVGYSLFLVAAHEFGHALGLDHSSVPEALMYPMYRFTEGPPLHKDDVN
GIRHLYG

Ligand information

• Ligand ID: BUD
• InChI: InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m0/s1
• InChIKey: OWBTYPJTUOEWEK-IMJSIDKUSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: C[C@@H]([C@H](C)O)O
  CACTVS 3.370: C[C@H](O)[C@H](C)O
  ACDLabs 12.01: OC(C)C(O)C
  OpenEye OEToolkits 1.7.0: CC(C(C)O)O
  CACTVS 3.370: C[CH](O)[CH](C)O
• Formula: C4 H10 O2
• Name: (2S,3S)-butane-2,3-diol
• ZINC: ZINC000000901619
• PDB chain: 4xct Chain A Residue 316

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4xct N-O-Isopropyl Sulfonamido-Based Hydroxamates as Matrix Metalloproteinase Inhibitors: Hit Selection and in Vivo Antiangiogenic Activity.
• Resolution: 1.3 Å
• Binding residue (original residue number in PDB): E130 L132
• Binding residue (residue number reindexed from 1): E18 L20
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H226 E227 H230 H236
• Catalytic site (residue number reindexed from 1): H114 E115 H118 H124
• Enzyme Commision number: 3.4.24.35: gelatinase B.

Gene Ontology

Molecular Function

• GO:0004222 metalloendopeptidase activity
• GO:0008237 metallopeptidase activity
• GO:0008270 zinc ion binding

Biological Process

• GO:0006508 proteolysis

Cellular Component

• GO:0031012 extracellular matrix

External links

• PDB: RCSB:4xct, PDBe:4xct, PDBj:4xct
• PDBsum: 4xct
• PubMed: 26263024
• UniProt: P14780|MMP9_HUMAN Matrix metalloproteinase-9 (Gene Name=MMP9)