Structure of PDB 7td8 Chain C Binding Site BS05

Receptor Information
>7td8 Chain C (length=453) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LNLDPVQLTFYAGPNGSQFGFSLDFHKDSHGRVAIVVGAPRTLGPSQEET
GGVFLCPWRAEGGQCPSLLFDLRDETRNVGSQTLQTFKARQGLGASVVSW
SDVIVACAPWQHWNVLEKTEEAEKTPVGSCFLAQPESGRRAEYSPCRGNT
LSRIYVENDFSWDKRYCEAGFSSVVTQAGELVLGAPGGYYFLGLLAQAPV
ADIFSSYRPGILLWHVSSQSLSFDSSNPEYFDGYWGYSVAVGEFDGDLNT
TEYVVGAPTWSWTLGAVEILDSYYQRLHRLRGEQMASYFGHSVAVTDVNG
DGRHDLLVGAPLYMESRADRKLAEVGRVYLFLQPRGPHALGAPSLLLTGT
QLYGRFGSAIAPLGDLDRDGYNDIAVAAPYGGPSGRGQVLVFLGQSEGLR
SRPSQVLDSPFPTGSAFGFSLRGAVDIDDNGYPDLIVGAYGANQVAVYRA
QPV
Ligand information
Ligand IDAGG
InChIInChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyCOKMIXFXJJXBQG-NRFANRHFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCC[S](=O)(=O)N[CH](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
ACDLabs 10.04O=S(=O)(NC(C(=O)O)Cc2ccc(OCCCCC1CCNCC1)cc2)CCCC
OpenEye OEToolkits 1.5.0CCCCS(=O)(=O)NC(Cc1ccc(cc1)OCCCCC2CCNCC2)C(=O)O
OpenEye OEToolkits 1.5.0CCCCS(=O)(=O)N[C@@H](Cc1ccc(cc1)OCCCCC2CCNCC2)C(=O)O
CACTVS 3.341CCCC[S](=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
FormulaC22 H36 N2 O5 S
NameTIROFIBAN;
N-(BUTYLSULFONYL)-O-[4-(4-PIPERIDINYL)BUTYL]-L-TYROSINE
ChEMBLCHEMBL916
DrugBankDB00775
ZINCZINC000003806104
PDB chain7td8 Chain D Residue 2005 [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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PDB7td8 A general chemical principle for creating closure-stabilizing integrin inhibitors.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		F160 Y190 L192 D224
Binding residue
(residue number reindexed from 1)		F160 Y190 L192 D224
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Cellular Component
GO:0008305 integrin complex

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7td8, PDBe:7td8, PDBj:7td8
PDBsum7td8
PubMed36113427
UniProtP08514|ITA2B_HUMAN Integrin alpha-IIb (Gene Name=ITGA2B)

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