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BioLiP

Structure of PDB 7ukp Chain A Binding Site BS05

Receptor Information
>7ukp Chain A (length=454) 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
QPVV
Ligand information
Ligand IDNJ9
InChIInChI=1S/C18H25N5O4/c19-17(20)13-1-3-14(4-2-13)23-12-15(27-18(23)26)11-22-9-7-21(8-10-22)6-5-16(24)25/h1-4,15H,5-12H2,(H3,19,20)(H,24,25)/t15-/m0/s1
InChIKeyBILBLZKBVDSYSZ-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(\c1ccc(cc1)N2C[C@@H](OC2=O)CN3CCN(CC3)CCC(=O)O)/N
ACDLabs 12.01N=C(N)c1ccc(cc1)N1CC(CN2CCN(CCC(=O)O)CC2)OC1=O
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=N)N)N2CC(OC2=O)CN3CCN(CC3)CCC(=O)O
CACTVS 3.385NC(=N)c1ccc(cc1)N2C[CH](CN3CCN(CC3)CCC(O)=O)OC2=O
CACTVS 3.385NC(=N)c1ccc(cc1)N2C[C@H](CN3CCN(CC3)CCC(O)=O)OC2=O
FormulaC18 H25 N5 O4
Name3-(4-{[(5S)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain7ukp Chain B Residue 2004 [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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PDB7ukp A general chemical principle for creating closure-stabilizing integrin inhibitors.
Resolution2.80113 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:7ukp, PDBe:7ukp, PDBj:7ukp
PDBsum7ukp
PubMed36113427
UniProtP08514|ITA2B_HUMAN Integrin alpha-IIb (Gene Name=ITGA2B)

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