Structure of PDB 1mmq Chain A Binding Site BS05

Receptor Information
>1mmq Chain A (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 IDRRS
InChIInChI=1S/C25H36N4O4/c1-17(2)13-18(15-23(30)28-33)24(31)27-21-14-19-16-29(22-10-6-5-9-20(19)22)12-8-4-3-7-11-26-25(21)32/h5-6,9-10,16-18,21,33H,3-4,7-8,11-15H2,1-2H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21+/m1/s1
InChIKeyGCBPAPVOMPJQHK-NQIIRXRSSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NO)CC(C(=O)NC3C(=O)NCCCCCCn2c1ccccc1c(c2)C3)CC(C)C
OpenEye OEToolkits 1.5.0CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1Cc2cn(c3c2cccc3)CCCCCCNC1=O
CACTVS 3.341CC(C)C[CH](CC(=O)NO)C(=O)N[CH]1Cc2cn(CCCCCCNC1=O)c3ccccc23
CACTVS 3.341CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1Cc2cn(CCCCCCNC1=O)c3ccccc23
OpenEye OEToolkits 1.5.0CC(C)CC(CC(=O)NO)C(=O)NC1Cc2cn(c3c2cccc3)CCCCCCNC1=O
FormulaC25 H36 N4 O4
NameN4-HYDROXY-2-ISOBUTYL-N1-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YL)-SUCCINAMIDE
ChEMBLCHEMBL281795
DrugBankDB08489
ZINCZINC000003811057
PDB chain1mmq Chain A Residue 269 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1mmq Matrilysin-inhibitor complexes: common themes among metalloproteases.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N179 L181 A182 H218 E219 H222 H228 P238 T239 Y240
Binding residue
(residue number reindexed from 1)		N80 L82 A83 H120 E121 H124 H130 P140 T141 Y142
Annotation score1
Binding affinityMOAD: Ki=0.03uM
PDBbind-CN: -logKd/Ki=7.52,Ki=0.03uM
BindingDB: Ki=3nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1mmq, PDBe:1mmq, PDBj:1mmq
PDBsum1mmq
PubMed7756291
UniProtP09237|MMP7_HUMAN Matrilysin (Gene Name=MMP7)

[Back to BioLiP]