Structure of PDB 1hfc Chain A Binding Site BS04

Receptor Information
>1hfc Chain A (length=157) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRWEQTHLTYRIENYTPDLPRADVDHAIEKAFQLWSNVTPLTFTKVSEGQ
ADIMISFVRGDHRDNSPFDGPGGNLAHAFQPGPGIGGDAHFDEDERWTNN
FREYNLHRVAAHELGHSLGLSHSTDIGALMYPSYTFSGDVQLAQDDIDGI
QAIYGRS
Ligand information
Ligand IDPLH
InChIInChI=1S/C18H27N3O4/c1-12(2)9-14(11-16(22)21-25)17(23)20-15(18(24)19-3)10-13-7-5-4-6-8-13/h4-8,12,14-15,25H,9-11H2,1-3H3,(H,19,24)(H,20,23)(H,21,22)/t14-,15+/m1/s1
InChIKeyMOPRTFSMCQNUCT-CABCVRRESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CC(CC(=O)NO)C(=O)NC(Cc1ccccc1)C(=O)NC
CACTVS 3.341CNC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(C)C)CC(=O)NO
ACDLabs 10.04O=C(NO)CC(C(=O)NC(C(=O)NC)Cc1ccccc1)CC(C)C
CACTVS 3.341CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)CC(=O)NO
OpenEye OEToolkits 1.5.0CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
FormulaC18 H27 N3 O4
NameMETHYLAMINO-PHENYLALANYL-LEUCYL-HYDROXAMIC ACID
ChEMBLCHEMBL11306
DrugBankDB08403
ZINC
PDB chain1hfc Chain A Residue 280 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1hfc 1.56 A structure of mature truncated human fibroblast collagenase.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		G179 N180 L181 A182 H218 E219 H222 H228 P238 S239 Y240
Binding residue
(residue number reindexed from 1)		G73 N74 L75 A76 H112 E113 H116 H122 P132 S133 Y134
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H218 E219 H222 H228
Catalytic site (residue number reindexed from 1) H112 E113 H116 H122
Enzyme Commision number 3.4.24.7: interstitial 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1hfc, PDBe:1hfc, PDBj:1hfc
PDBsum1hfc
PubMed8090713
UniProtP03956|MMP1_HUMAN Interstitial collagenase (Gene Name=MMP1)

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