Structure of PDB 1kbc Chain B Binding Site BS05

Receptor Information
>1kbc Chain B (length=164) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FMLTPGNPKWERTNLTYRIRNYTPQLSEAEVERAIKDAFELWSVASPLIF
TRISQGEADINIAFYQRDHGDNSPFDGPNGILAHAFQPGQGIGGDAHFDA
EETWTNTSANYNLFLVAAHEFGHSLGLAHSSDPGALMYPNYAFRETSNYS
LPQDDIDGIQAIYG
Ligand information
Ligand IDHLE
InChIInChI=1S/C8H15NO4/c1-5(2)3-6(4-10)7(11)8(12)9-13/h4-7,11,13H,3H2,1-2H3,(H,9,12)/t6-,7-/m0/s1
InChIKeyYVDHZNIQWHUORH-BQBZGAKWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CC(C=O)C(C(=O)NO)O
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C=O)[C@@H](C(=O)NO)O
ACDLabs 10.04O=C(NO)C(O)C(C=O)CC(C)C
CACTVS 3.341CC(C)C[CH](C=O)[CH](O)C(=O)NO
CACTVS 3.341CC(C)C[C@@H](C=O)[C@H](O)C(=O)NO
FormulaC8 H15 N O4
Name3-FORMYL-2-HYDROXY-5-METHYL-HEXANOIC ACID HYDROXYAMIDE
ChEMBL
DrugBankDB07900
ZINCZINC000006706634
PDB chain1kbc Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1kbc 1.8-A crystal structure of the catalytic domain of human neutrophil collagenase (matrix metalloproteinase-8) complexed with a peptidomimetic hydroxamate primed-side inhibitor with a distinct selectivity profile.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		I159 L160 A161 H197 E198 H201 H207 P217
Binding residue
(residue number reindexed from 1)		I81 L82 A83 H119 E120 H123 H129 P139
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H197 E198 H201 H207
Catalytic site (residue number reindexed from 1) H119 E120 H123 H129
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1kbc, PDBe:1kbc, PDBj:1kbc
PDBsum1kbc
PubMed9249047
UniProtP22894|MMP8_HUMAN Neutrophil collagenase (Gene Name=MMP8)

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