Structure of PDB 1mmr Chain A Binding Site BS05

Receptor Information
>1mmr Chain A (length=167) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YSLFPNSPKWTSKVVTYRIVSYTRDLPHITVDRLVSKALNMWGKEIPLHF
RKVVWGTADIMIGFARGAHGDSYPFDGPGNTLAHAFAPGTGLGGDAHFDE
DERWTDGSSLGINFLYAATHELGHSLGMGHSSDPNAVMYPTYGNGDPQNF
KLSQDDIKGIQKLYGKR
Ligand information
Ligand IDSRS
InChIInChI=1S/C25H39N5O2S/c1-18(2)14-20(17-33(3,26)27)24(31)29-22-15-19-16-30(23-11-7-6-10-21(19)23)13-9-5-4-8-12-28-25(22)32/h6-7,10-11,16,18,20,22,26-27H,4-5,8-9,12-15,17H2,1-3H3,(H,28,32)(H,29,31)/t20-,22+/m1/s1
InChIKeyMQEMTMGYPYUQLH-IRLDBZIGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CC(CS(=N)(=N)C)C(=O)NC1Cc2cn(c3c2cccc3)CCCCCCNC1=O
ACDLabs 10.04O=C(NC3C(=O)NCCCCCCn2c1ccccc1c(c2)C3)C(CS(=N)(=N)C)CC(C)C
OpenEye OEToolkits 1.5.0CC(C)C[C@H](CS(=N)(=N)C)C(=O)N[C@H]1Cc2cn(c3c2cccc3)CCCCCCNC1=O
CACTVS 3.341CC(C)C[CH](C[S](C)(=N)=N)C(=O)N[CH]1Cc2cn(CCCCCCNC1=O)c3ccccc23
CACTVS 3.341CC(C)C[C@H](C[S](C)(=N)=N)C(=O)N[C@H]1Cc2cn(CCCCCCNC1=O)c3ccccc23
FormulaC25 H39 N5 O2 S
Name4-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.0(13,18)]NONADECA-12(19),13(18),15,17-TETRAENE-10-CARBAMOYL)PENTA-METHYLSULFONEDIIMINE
ChEMBL
DrugBank
ZINCZINC000003871027
PDB chain1mmr 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

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PDB1mmr Matrilysin-inhibitor complexes: common themes among metalloproteases.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		N179 T180 L181 A182 H218 E219 H222 H228 P238 T239 Y240
Binding residue
(residue number reindexed from 1)		N80 T81 L82 A83 H120 E121 H124 H130 P140 T141 Y142
Annotation score1
Binding affinityMOAD: Ki=4uM
PDBbind-CN: -logKd/Ki=5.40,Ki=4.0uM
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
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1mmr, PDBe:1mmr, PDBj:1mmr
PDBsum1mmr
PubMed7756291
UniProtP09237|MMP7_HUMAN Matrilysin (Gene Name=MMP7)

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