Structure of PDB 1jao Chain A Binding Site BS01

Receptor Information
>1jao Chain A (length=158) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPKWERTNLTYRIRNYTPQLSEAEVERAIKDAFELWSVASPLIFTRISQG
EADINIAFYQRDHGDNSPFDGPNGILAHAFQPGQGIGGDAHFDAEETWTN
TSANYNLFLVAAHEFGHSLGLAHSSDPGALMYPNYAFRETSNYSLPQDDI
DGIQAIYG
Ligand information
Ligand ID0D3
InChIInChI=1S/C15H21N3O3S/c1-10(14(20)17-8-13(16)19)18-15(21)12(9-22)7-11-5-3-2-4-6-11/h2-6,10,12,22H,7-9H2,1H3,(H2,16,19)(H,17,20)(H,18,21)/t10-,12+/m0/s1
InChIKeyAUJQAKJLNYFOHT-CMPLNLGQSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(N)CNC(=O)C(NC(=O)C(CS)Cc1ccccc1)C
CACTVS 3.352C[CH](NC(=O)[CH](CS)Cc1ccccc1)C(=O)NCC(N)=O
CACTVS 3.352C[C@@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)NCC(N)=O
FormulaC15 H21 N3 O3 S
NameN-[(2S)-2-benzyl-3-sulfanylpropanoyl]-L-alanylglycinamide
ChEMBLCHEMBL2372446
DrugBank
ZINC
PDB chain1jao Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1jao X-ray structures of human neutrophil collagenase complexed with peptide hydroxamate and peptide thiol inhibitors. Implications for substrate binding and rational drug design.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I159 L160 Y189 V194 H197 E198 H201 P217 N218 Y219
Binding residue
(residue number reindexed from 1)		I75 L76 Y105 V110 H113 E114 H117 P133 N134 Y135
Annotation score1
Binding affinityMOAD: Ki=1.2uM
PDBbind-CN: -logKd/Ki=5.92,Ki=1.2uM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1jao, PDBe:1jao, PDBj:1jao
PDBsum1jao
PubMed7737183
UniProtP22894|MMP8_HUMAN Neutrophil collagenase (Gene Name=MMP8)

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