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Structure of PDB 1hy7 Chain B Binding Site BS06

Receptor Information
>1hy7 Chain B (length=171) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTF
SRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDD
DEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYLTDLTRFRL
SQDDINGIQSLYGPPPDSPET
Ligand information
Ligand IDMBS
InChIInChI=1S/C20H21NO6S/c1-26-14-4-3-5-19(20(22)23)21-28(24,25)18-12-8-16(9-13-18)15-6-10-17(27-2)11-7-15/h6-13,19,21H,5,14H2,1-2H3,(H,22,23)/t19-/m1/s1
InChIKeyQJKGJGURDPRKGW-LJQANCHMSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COCC#CC[C@@H](N[S](=O)(=O)c1ccc(cc1)c2ccc(OC)cc2)C(O)=O
CACTVS 3.341COCC#CC[CH](N[S](=O)(=O)c1ccc(cc1)c2ccc(OC)cc2)C(O)=O
OpenEye OEToolkits 1.5.0COCC#CC[C@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)OC
OpenEye OEToolkits 1.5.0COCC#CCC(C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)OC
ACDLabs 10.04O=C(O)C(NS(=O)(=O)c2ccc(c1ccc(OC)cc1)cc2)CC#CCOC
FormulaC20 H21 N O6 S
NameR-2-{[4'-METHOXY-(1,1'-BIPHENYL)-4-YL]-SULFONYL}-AMINO-6-METHOXY-HEX-4-YNOIC ACID
ChEMBL
DrugBankDB04416
ZINCZINC000003581255
PDB chain1hy7 Chain B Residue 901 [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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PDB1hy7 Development of new carboxylic acid-based MMP inhibitors derived from functionalized propargylglycines.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		V663 L664 A665 H666 H701 E702 H711 L718 Y720 P721 L722 Y723
Binding residue
(residue number reindexed from 1)		V81 L82 A83 H84 H119 E120 H129 L136 Y138 P139 L140 Y141
Annotation score1
Binding affinityMOAD: ic50=4090nM
PDBbind-CN: -logKd/Ki=5.39,IC50=4.09uM
BindingDB: IC50=4090nM
Enzymatic activity
Catalytic site (original residue number in PDB) H701 E702 H705 H711
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:1hy7, PDBe:1hy7, PDBj:1hy7
PDBsum1hy7
PubMed11297453
UniProtP08254|MMP3_HUMAN Stromelysin-1 (Gene Name=MMP3)

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