Structure of PDB 1jh1 Chain A Binding Site BS01

Receptor Information

>1jh1 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: 1jh1 Chain A Residue 996

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1jh1 Structure-based design and synthesis of potent matrix metalloproteinase inhibitors derived from a 6H-1,3,4-thiadiazine scaffold.
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): D137 G169 I170 G171 D173
• Binding residue (residue number reindexed from 1): D53 G85 I86 G87 D89
• 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:1jh1, PDBe:1jh1, PDBj:1jh1
• PDBsum: 1jh1
• PubMed: 11563922
• UniProt: P22894|MMP8_HUMAN Neutrophil collagenase (Gene Name=MMP8)