Structure of PDB 2vc2 Chain B Binding Site BS01

Receptor Information
>2vc2 Chain B (length=457) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPNICTTRGVSSCQQCLAVSPMCAWCSDEALPLGSPRCDLKENLLKDNCA
PESIEFPVSEARVLEDRPLSDKSSQVTQVSPQRIALRLRPDDSKNFSIQV
RQVEDYPVDIYYLMDLSYSMKDDLWSIQNLGTKLATQMRKLTSNLRIGFG
AFVDKPVSPYMYISPPEALENPCYDMKTTCLPMFGYKHVLTLTDQVTRFN
EEVKKQSVSRNRDAPEGGFDAIMQATVCDEKIGWRNDASHLLVFTTDAKT
HIALDGRLAGIVQPNDGQCHVGSDNHYSASTTMDYPSLGLMTEKLSQKNI
NLIFAVTENVVNLYQNYSELIPGTTVGVLSMDSSNVLQLIVDAYGKIRSK
VELEVRDLPEELSLSFNATCLNNEVIPGLKSCMGLKIGDTVSFSIEAKVR
GCPQEKEKSFTIKPVGFKDSLIVQVTFDCDCACQAQAEPNSHRCNNGNGT
FECGVCR
Ligand information
Ligand ID180
InChIInChI=1S/C22H26N4O5S3/c27-20(25-13-18(21(28)29)26-34(30,31)17-2-1-7-24-12-17)19-11-15-10-16(32-22(15)33-19)4-3-14-5-8-23-9-6-14/h1-2,7,10-12,14,18,23,26H,3-6,8-9,13H2,(H,25,27)(H,28,29)/t18-/m1/s1
InChIKeyQDIFCBMBPLLNGR-GOSISDBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cnc1)S(=O)(=O)N[C@H](CNC(=O)c2cc3cc(sc3s2)CCC4CCNCC4)C(=O)O
CACTVS 3.341OC(=O)[CH](CNC(=O)c1sc2sc(CCC3CCNCC3)cc2c1)N[S](=O)(=O)c4cccnc4
ACDLabs 10.04O=S(=O)(c1cccnc1)NC(C(=O)O)CNC(=O)c2sc3sc(cc3c2)CCC4CCNCC4
OpenEye OEToolkits 1.5.0c1cc(cnc1)S(=O)(=O)NC(CNC(=O)c2cc3cc(sc3s2)CCC4CCNCC4)C(=O)O
CACTVS 3.341OC(=O)[C@@H](CNC(=O)c1sc2sc(CCC3CCNCC3)cc2c1)N[S](=O)(=O)c4cccnc4
FormulaC22 H26 N4 O5 S3
Name2-(S)-[N-(3-PYRIDYLSULFONYL)AMINO]-3-[[2-CARBONYL-5-[2-(PIPERIDIN-4-YL)ETHYL]-THIENO[2,3-B]THIOPHENEYL]AMINO]-PROPIONIC ACID;
MERCK L739758
ChEMBLCHEMBL1229688
DrugBank
ZINCZINC000013798416
PDB chain2vc2 Chain B Residue 1477 [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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PDB2vc2 Structural Basis for Distinctive Recognition of Fibrinogen Gammac Peptide by the Platelet Integrin Alphaiibbeta3.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		S121 Y122 S123 R214 N215 R216 D217 A218
Binding residue
(residue number reindexed from 1)		S117 Y118 S119 R210 N211 R212 D213 A214
Annotation score1
Binding affinityBindingDB: IC50=8.0nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2vc2, PDBe:2vc2, PDBj:2vc2
PDBsum2vc2
PubMed18710925
UniProtP05106|ITB3_HUMAN Integrin beta-3 (Gene Name=ITGB3)

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