Structure of PDB 1c8t Chain B Binding Site BS06

Receptor Information
>1c8t Chain B (length=167) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTFSRL
YEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDDDEQ
WTKDTTGTNLFLVAAHQIGHSLGLFHSANTEALMYPLYHSLTDLTRFRLS
QDDINGIQSLYGPPPDP
Ligand information
Ligand IDTR1
InChIInChI=1S/C24H31N3O4S/c1-16(2)22(24(30)31-3)27-21(28)14-26-23(29)20(15-32)25-13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20,22,25,32H,13-15H2,1-3H3,(H,26,29)(H,27,28)/t20-,22-/m0/s1
InChIKeyQFAWBPLETHINFK-UNMCSNQZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(OC)C(NC(=O)CNC(=O)C(NCc1ccc(cc1)c2ccccc2)CS)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)OC)NC(=O)CNC(=O)C(CS)NCc1ccc(cc1)c2ccccc2
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)OC)NC(=O)CNC(=O)[C@H](CS)NCc1ccc(cc1)c2ccccc2
CACTVS 3.341COC(=O)[CH](NC(=O)CNC(=O)[CH](CS)NCc1ccc(cc1)c2ccccc2)C(C)C
CACTVS 3.341COC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CS)NCc1ccc(cc1)c2ccccc2)C(C)C
FormulaC24 H31 N3 O4 S
Name2-(2-{2-[(BIPHENYL-4-YLMETHYL)-AMINO]-3-MERCAPTO-PENTANOYLAMINO}-ACETYLAMINO)-3-METHYL-BUTYRIC ACID METHYL ESTER
ChEMBL
DrugBankDB08643
ZINCZINC000053683264
PDB chain1c8t Chain B Residue 265 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1c8t Expression, characterization and structure determination of an active site mutant (Glu202-Gln) of mini-stromelysin-1.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		N162 L164 V198 H201 H205 Y220 L222 Y223 H224
Binding residue
(residue number reindexed from 1)		N77 L79 V113 H116 H120 Y135 L137 Y138 H139
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H201 Q202 H205 H211
Catalytic site (residue number reindexed from 1) H116 Q117 H120 H126
Enzyme Commision number 3.4.24.17: stromelysin 1.
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:1c8t, PDBe:1c8t, PDBj:1c8t
PDBsum1c8t
PubMed10877850
UniProtP08254|MMP3_HUMAN Stromelysin-1 (Gene Name=MMP3)

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