Structure of PDB 1mmp Chain B Binding Site BS05

Receptor Information
>1mmp Chain B (length=166) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YSLFPNSPKWTSKVVTYRIVSYTRDLPHITVDRLVSKALNMWGKEIPLHF
RKVVWGTADIMIGFARGAHGDSYPFDGPGNTLAHAFAPGTGLGGDAHFDE
DERWTDGSSLGINFLYAATHELGHSLGMGHSSDPNAVMYPTYGNGDPQNF
KLSQDDIKGIQKLYGK
Ligand information
Ligand IDRSS
InChIInChI=1S/C25H35N3O4/c1-17(2)13-18(15-23(29)30)24(31)27-21-14-19-16-28(22-10-6-5-9-20(19)22)12-8-4-3-7-11-26-25(21)32/h5-6,9-10,16-18,21H,3-4,7-8,11-15H2,1-2H3,(H,26,32)(H,27,31)(H,29,30)/t18-,21+/m1/s1
InChIKeyAKWKBACKRMYPRV-NQIIRXRSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CC(CC(=O)O)C(=O)NC1Cc2cn(c3c2cccc3)CCCCCCNC1=O
OpenEye OEToolkits 1.5.0CC(C)C[C@H](CC(=O)O)C(=O)N[C@H]1Cc2cn(c3c2cccc3)CCCCCCNC1=O
CACTVS 3.341CC(C)C[C@H](CC(O)=O)C(=O)N[C@H]1Cc2cn(CCCCCCNC1=O)c3ccccc23
ACDLabs 10.04O=C(O)CC(C(=O)NC3C(=O)NCCCCCCn2c1ccccc1c(c2)C3)CC(C)C
CACTVS 3.341CC(C)C[CH](CC(O)=O)C(=O)N[CH]1Cc2cn(CCCCCCNC1=O)c3ccccc23
FormulaC25 H35 N3 O4
Name5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC ACID
ChEMBLCHEMBL282146
DrugBankDB08493
ZINCZINC000003811056
PDB chain1mmp Chain B Residue 269 [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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PDB1mmp Matrilysin-inhibitor complexes: common themes among metalloproteases.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		N179 L181 H218 E219 H228 P238 T239 Y240
Binding residue
(residue number reindexed from 1)		N80 L82 H120 E121 H130 P140 T141 Y142
Annotation score1
Binding affinityMOAD: Ki=0.85uM
PDBbind-CN: -logKd/Ki=6.07,Ki=0.85uM
BindingDB: Ki=850nM
Enzymatic activity
Catalytic site (original residue number in PDB) H218 E219 H222 H228
Catalytic site (residue number reindexed from 1) H120 E121 H124 H130
Enzyme Commision number 3.4.24.23: matrilysin.
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1mmp, PDBe:1mmp, PDBj:1mmp
PDBsum1mmp
PubMed7756291
UniProtP09237|MMP7_HUMAN Matrilysin (Gene Name=MMP7)

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