Structure of PDB 1jaq Chain A Binding Site BS02

Receptor Information
>1jaq 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 ID01S
InChIInChI=1S/C12H22N4O5/c1-6(2)4-8(12(20)16-21)11(19)15-7(3)10(18)14-5-9(13)17/h6-8,21H,4-5H2,1-3H3,(H2,13,17)(H,14,18)(H,15,19)(H,16,20)/t7-,8-/m0/s1
InChIKeyFGSNBBSHVNLDMX-YUMQZZPRSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(C)C[C@@H](C(=O)NO)C(=O)N[C@H](C)C(=O)NCC(N)=O
CACTVS 3.352CC(C)C[CH](C(=O)NO)C(=O)N[CH](C)C(=O)NCC(N)=O
ACDLabs 10.04O=C(N)CNC(=O)C(NC(=O)C(C(=O)NO)CC(C)C)C
FormulaC12 H22 N4 O5
NameN-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alanylglycinamide
ChEMBLCHEMBL2372437
DrugBank
ZINC
PDB chain1jaq Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1jaq 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 A161 H197 E198 H201 H207 P217 N218 Y219
Binding residue
(residue number reindexed from 1)		I75 L76 A77 H113 E114 H117 H123 P133 N134 Y135
Annotation score1
Binding affinityMOAD: Ki=33uM
PDBbind-CN: -logKd/Ki=4.48,Ki=33uM
BindingDB: Ki=121000nM
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:1jaq, PDBe:1jaq, PDBj:1jaq
PDBsum1jaq
PubMed7737183
UniProtP22894|MMP8_HUMAN Neutrophil collagenase (Gene Name=MMP8)

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