Structure of PDB 5hdb Chain C Binding Site BS05

Receptor Information
>5hdb 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 ID5YB
InChIInChI=1S/C24H27N5O7/c25-21(26)15-6-8-16(9-7-15)22(33)27-11-10-19(30)28-17(13-20(31)32)23(34)29-18(24(35)36)12-14-4-2-1-3-5-14/h1-9,17-18H,10-13H2,(H3,25,26)(H,27,33)(H,28,30)(H,29,34)(H,31,32)(H,35,36)/t17-,18-/m0/s1
InChIKeyXPXOBWWMCFKOKQ-ROUUACIJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=N)c1ccc(cc1)C(=O)NCCC(=O)N[CH](CC(O)=O)C(=O)N[CH](Cc2ccccc2)C(O)=O
ACDLabs 12.01C(c1ccc(\C(=N)N)cc1)(=O)NCCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)O
OpenEye OEToolkits 1.7.6[H]/N=C(/c1ccc(cc1)C(=O)NCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)\N
CACTVS 3.385NC(=N)c1ccc(cc1)C(=O)NCCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CCNC(=O)c2ccc(cc2)C(=N)N
FormulaC24 H27 N5 O7
NameN-(4-carbamimidoylbenzoyl)-beta-alanyl-L-alpha-aspartyl-L-phenylalanine;
Ro-435054
ChEMBLCHEMBL138429
DrugBank
ZINCZINC000003930378
PDB chain5hdb Chain D Residue 501 [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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PDB5hdb beta-Subunit Binding Is Sufficient for Ligands to Open the Integrin alpha IIb beta 3 Headpiece.
Resolution2.7012 Å
Binding residue
(original residue number in PDB)		F160 Y189 Y190 L192 D224 F231
Binding residue
(residue number reindexed from 1)		F160 Y189 Y190 L192 D224 F231
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:5hdb, PDBe:5hdb, PDBj:5hdb
PDBsum5hdb
PubMed26631735
UniProtP08514|ITA2B_HUMAN Integrin alpha-IIb (Gene Name=ITGA2B)

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