Structure of PDB 1mnc Chain A Binding Site BS04

Receptor Information
>1mnc 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]
GPKWERTNLTYRIRNYTPQLSEAEVERAIKDAFELWSVASPLIFTGISQG
EADINIAFYQRDHGDGSPFDGPNGILAHAFQPGQGIGGDAHFDAEETWTN
TSANYNLFLVAAHEFGHSLGLAHSSDPGALMYPNYAFRETSNYSLPQDDI
DGIQAIYG
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 chain1mnc Chain A Residue 280 [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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PDB1mnc Structure of human neutrophil collagenase reveals large S1' specificity pocket.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G179 I180 L181 A182 H218 E219 H222 H228 P238 N239 Y240
Binding residue
(residue number reindexed from 1)		G74 I75 L76 A77 H113 E114 H117 H123 P133 N134 Y135
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=10.34,IC50=0.046nM
Enzymatic activity
Catalytic site (original residue number in PDB) H218 E219 H222 H228
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
View graph for
Cellular Component
External links
PDB RCSB:1mnc, PDBe:1mnc, PDBj:1mnc
PDBsum1mnc
PubMed7656015
UniProtP22894|MMP8_HUMAN Neutrophil collagenase (Gene Name=MMP8)

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