Structure of PDB 1c3i Chain B Binding Site BS06

Receptor Information
>1c3i Chain B (length=173) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTF
SRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDD
DEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRF
RLSQDDINGIQSLYGPPPDSPET
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 chain1c3i Chain B Residue 1 [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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PDB1c3i Expression, characterization and structure determination of an active site mutant (Glu202-Gln) of mini-stromelysin-1.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		N162 V163 L164 A165 V198 H201 E202 H205 H211 L218 Y220 P221 L222 Y223
Binding residue
(residue number reindexed from 1)		N80 V81 L82 A83 V116 H119 E120 H123 H129 L136 Y138 P139 L140 Y141
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.80,IC50=1.6uM
Enzymatic activity
Catalytic site (original residue number in PDB) H201 E202 H205 H211
Catalytic site (residue number reindexed from 1) H119 E120 H123 H129
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:1c3i, PDBe:1c3i, PDBj:1c3i
PDBsum1c3i
PubMed10877850
UniProtP08254|MMP3_HUMAN Stromelysin-1 (Gene Name=MMP3)

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