Structure of PDB 1b3d Chain B Binding Site BS06

Receptor Information
>1b3d 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 IDS27
InChIInChI=1S/C20H27N2O3P/c1-16(2)14-19(20(23)21-24)22(15-17-10-6-4-7-11-17)26(3,25)18-12-8-5-9-13-18/h4-13,16,19,24H,14-15H2,1-3H3,(H,21,23)/t19-,26-/m1/s1
InChIKeyKGUVBHLPMGERAT-NIYFSFCBSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)C[C@@H](N(Cc1ccccc1)[P@](C)(=O)c2ccccc2)C(=O)NO
CACTVS 3.341CC(C)C[CH](N(Cc1ccccc1)[P](C)(=O)c2ccccc2)C(=O)NO
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NO)N(Cc1ccccc1)P(=O)(C)c2ccccc2
OpenEye OEToolkits 1.5.0CC(C)C[C@H](C(=O)NO)[N@@](Cc1ccccc1)[P@@](=O)(C)c2ccccc2
ACDLabs 10.04O=C(NO)C(N(P(=O)(c1ccccc1)C)Cc2ccccc2)CC(C)C
FormulaC20 H27 N2 O3 P
NameN-[[2-METHYL-4-HYDROXYCARBAMOYL]BUT-4-YL-N]-BENZYL-P-[PHENYL]-P-[METHYL]PHOSPHINAMID
ChEMBLCHEMBL176602
DrugBankDB08507
ZINCZINC000001489206
PDB chain1b3d Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1b3d Crystal structure of the stromelysin catalytic domain at 2.0 A resolution: inhibitor-induced conformational changes.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V163 L164 A165 H201 E202 H205 H211 P221
Binding residue
(residue number reindexed from 1)		V81 L82 A83 H119 E120 H123 H129 P139
Annotation score1
Binding affinityBindingDB: IC50=24nM
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:1b3d, PDBe:1b3d, PDBj:1b3d
PDBsum1b3d
PubMed10543949
UniProtP08254|MMP3_HUMAN Stromelysin-1 (Gene Name=MMP3)

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