Structure of PDB 1biw Chain B Binding Site BS06

Receptor Information
>1biw 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 IDS80
InChIInChI=1S/C20H37N3O6/c1-14(2)13-16(15(7-6-11-24)19(26)22-28)18(25)21-17-8-4-5-9-23(20(17)27)10-12-29-3/h14-17,24,28H,4-13H2,1-3H3,(H,21,25)(H,22,26)/t15-,16+,17-/m0/s1
InChIKeyJLEGVELHGVWFGG-BBWFWOEESA-N
SMILES
SoftwareSMILES
CACTVS 3.341COCCN1CCCC[C@H](NC(=O)[C@H](CC(C)C)[C@H](CCCO)C(=O)NO)C1=O
OpenEye OEToolkits 1.5.0CC(C)CC(C(CCCO)C(=O)NO)C(=O)NC1CCCCN(C1=O)CCOC
CACTVS 3.341COCCN1CCCC[CH](NC(=O)[CH](CC(C)C)[CH](CCCO)C(=O)NO)C1=O
OpenEye OEToolkits 1.5.0CC(C)C[C@H](C(CCCO)C(=O)NO)C(=O)N[C@H]1CCCCN(C1=O)CCOC
ACDLabs 10.04O=C(NO)C(CCCO)C(C(=O)NC1C(=O)N(CCOC)CCCC1)CC(C)C
FormulaC20 H37 N3 O6
NameN1-HYDROXY-2-(3-HYDROXY-PROPYL)-3-ISOBUTYL-N4-[1-(2-METHOXY-ETHYL)-2-OXO-AZEPAN-3-YL]-SUCCINAMIDE;
A DISUBSTITUTED SUCCINYL CAPROLACTAM HYDROXYMATE MMP3 INHIBITOR
ChEMBL
DrugBankDB02090
ZINCZINC000033821511
PDB chain1biw 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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PDB1biw Design and synthesis of conformationally-constrained MMP inhibitors.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		N162 V163 L164 V198 H201 E202 H205 H211 P221 L222 Y223
Binding residue
(residue number reindexed from 1)		N80 V81 L82 V116 H119 E120 H123 H129 P139 L140 Y141
Annotation score1
Binding affinityMOAD: ic50=104nM
PDBbind-CN: -logKd/Ki=6.98,IC50=104nM
BindingDB: IC50=104nM
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:1biw, PDBe:1biw, PDBj:1biw
PDBsum1biw
PubMed9873489
UniProtP08254|MMP3_HUMAN Stromelysin-1 (Gene Name=MMP3)

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