Structure of PDB 1a85 Chain A Binding Site BS02

Receptor Information

>1a85 Chain A (length=158) Species: 9606 (Homo sapiens)

NPKWERTNLTYRIRNYTPQLSEAEVERAIKDAFELWSVASPLIFTRISQG
EADINIAFYQRDHGDNSPFDGPNGILAHAFQPGQGIGGDAHFDAEETWTN
TSANYNLFLVAAHEFGHSLGLAHSSDPGALMYPNYAFRETSNYSLPQDDI
DGIQAIYG

Ligand information

• Ligand ID: CA
• InChI: InChI=1S/Ca/q+2
• InChIKey: BHPQYMZQTOCNFJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Ca++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Ca+2]
• Formula: Ca
• Name: CALCIUM ION
• DrugBank: DB14577
• PDB chain: 1a85 Chain A Residue 997

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1a85 Structure of malonic acid-based inhibitors bound to human neutrophil collagenase. A new binding mode explains apparently anomalous data.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): D154 G155 N157 I159 D177 E180
• Binding residue (residue number reindexed from 1): D70 G71 N73 I75 D93 E96
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): H197 E198 H201 H207
• Catalytic site (residue number reindexed from 1): H113 E114 H117 H123
• Enzyme Commision number: 3.4.24.34: neutrophil collagenase.

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:1a85, PDBe:1a85, PDBj:1a85
• PDBsum: 1a85
• PubMed: 9655333
• UniProt: P22894|MMP8_HUMAN Neutrophil collagenase (Gene Name=MMP8)