Structure of PDB 1a86 Chain A Binding Site BS01

Receptor Information
>1a86 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 ID0ZB
InChIInChI=1S/C18H25N3O6/c1-11(2)8-13(17(25)21-27)16(24)20-14(9-15(22)23)18(26)19-10-12-6-4-3-5-7-12/h3-7,11,13-14,27H,8-10H2,1-2H3,(H,19,26)(H,20,24)(H,21,25)(H,22,23)/t13-,14-/m0/s1
InChIKeyJXOYCIWPPBHZCO-KBPBESRZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NO)C(C(=O)NC(C(=O)NCc1ccccc1)CC(=O)O)CC(C)C
CACTVS 3.352CC(C)C[CH](C(=O)NO)C(=O)N[CH](CC(O)=O)C(=O)NCc1ccccc1
CACTVS 3.352CC(C)C[C@@H](C(=O)NO)C(=O)N[C@H](CC(O)=O)C(=O)NCc1ccccc1
FormulaC18 H25 N3 O6
NameN-benzyl-N~2~-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alpha-asparagine
ChEMBL
DrugBank
ZINCZINC000013528370
PDB chain1a86 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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PDB1a86 Structure of malonic acid-based inhibitors bound to human neutrophil collagenase. A new binding mode explains apparently anomalous data.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I159 L160 A161 H197 E198 H201 H207 L214 Y216 N218 Y219
Binding residue
(residue number reindexed from 1)		I75 L76 A77 H113 E114 H117 H123 L130 Y132 N134 Y135
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.00,IC50=101uM
BindingDB: Ki=88000nM
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:1a86, PDBe:1a86, PDBj:1a86
PDBsum1a86
PubMed9655333
UniProtP22894|MMP8_HUMAN Neutrophil collagenase (Gene Name=MMP8)

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