Structure of PDB 7u9f Chain C Binding Site BS05

Receptor Information
>7u9f 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 IDI7R
InChIInChI=1S/C22H32N6O3/c1-25-6-12-28(13-7-25)22(23)18-4-2-17(3-5-18)20-14-19(31-24-20)15-26-8-10-27(11-9-26)16-21(29)30/h2-5,19,23H,6-16H2,1H3,(H,29,30)/b23-22+/t19-/m0/s1
InChIKeyLKQJVTBJCLEORX-CWJYSFMFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)C(=N)c2ccc(cc2)C3=NO[C@H](CN4CCN(CC4)CC(O)=O)C3
OpenEye OEToolkits 2.0.7CN1CCN(CC1)C(=N)c2ccc(cc2)C3=NOC(C3)CN4CCN(CC4)CC(=O)O
OpenEye OEToolkits 2.0.7[H]/N=C(\c1ccc(cc1)C2=NO[C@@H](C2)CN3CCN(CC3)CC(=O)O)/N4CCN(CC4)C
CACTVS 3.385CN1CCN(CC1)C(=N)c2ccc(cc2)C3=NO[CH](CN4CCN(CC4)CC(O)=O)C3
ACDLabs 12.01O=C(O)CN1CCN(CC1)CC1CC(=NO1)c1ccc(cc1)C(=N)N1CCN(C)CC1
FormulaC22 H32 N6 O3
Name(4-{[(5S)-3-{4-[(E)-imino(4-methylpiperazin-1-yl)methyl]phenyl}-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid
ChEMBL
DrugBank
ZINC
PDB chain7u9f Chain D Residue 2006 [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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PDB7u9f A general chemical principle for creating closure-stabilizing integrin inhibitors.
Resolution2.70001 Å
Binding residue
(original residue number in PDB)		F160 Y189 Y190 L192 D224 S225 F231
Binding residue
(residue number reindexed from 1)		F160 Y189 Y190 L192 D224 S225 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:7u9f, PDBe:7u9f, PDBj:7u9f
PDBsum7u9f
PubMed36113427
UniProtP08514|ITA2B_HUMAN Integrin alpha-IIb (Gene Name=ITGA2B)

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