Structure of PDB 7uko Chain B Binding Site BS04

Receptor Information

>7uko Chain B (length=466) Species: 9606 (Homo sapiens)

GPNICTTRGVSSCQQCLAVSPMCAWCSDEALPLGSPRCDLKENLLKDNCA
PESIEFPVSEARVLEDRPLSDKGSGDSSQVTQVSPQRIALRLRPDDSKNF
SIQVRQVEDYPVDIYYLMDLSYSMKDDLWSIQNLGTKLATQMRKLTSNLR
IGFGAFVDKPVSPYMYISPPEALENPCYDMKTTCLPMFGYKHVLTLTDQV
TRFNEEVKKQSVSRNRDAPEGGFDAIMQATVCDEKIGWRNDASHLLVFTT
DAKTHIALDGRLAGIVQPNDGQCHVGSDNHYSASTTMDYPSLGLMTEKLS
QKNINLIFAVTENVVNLYQNYSELIPGTTVGVLSMDSSNVLQLIVDAYGK
IRSKVELEVRDLPEELSLSFNATCLNNEVIPGLKSCMGLKIGDTVSFSIE
AKVRGCPQEKEKSFTIKPVGFKDSLIVQVTFDCDCACQAQAEPNSHRCNN
GNGTFECGVCRCGPGW

Ligand information

• Ligand ID: XQS
• InChI: InChI=1S/C18H24N4O5/c1-11(21-17(25)13-4-2-12(3-5-13)16(19)20)18(26)22-8-6-14(7-9-22)27-10-15(23)24/h2-5,11,14H,6-10H2,1H3,(H3,19,20)(H,21,25)(H,23,24)/t11-/m0/s1
• InChIKey: BHOGTSLQMNCJHA-NSHDSACASA-N
• SMILES:
  ACDLabs 12.01: C1(OCC(O)=O)CCN(CC1)C(=O)C(NC(c2ccc(/C(N)=N)cc2)=O)C
  CACTVS 3.385: C[C@H](NC(=O)c1ccc(cc1)C(N)=N)C(=O)N2CCC(CC2)OCC(O)=O
  OpenEye OEToolkits 2.0.7: [H]/N=C(/c1ccc(cc1)C(=O)N[C@@H](C)C(=O)N2CCC(CC2)OCC(=O)O)\N
  CACTVS 3.385: C[CH](NC(=O)c1ccc(cc1)C(N)=N)C(=O)N2CCC(CC2)OCC(O)=O
  OpenEye OEToolkits 2.0.7: CC(C(=O)N1CCC(CC1)OCC(=O)O)NC(=O)c2ccc(cc2)C(=N)N
• Formula: C18 H24 N4 O5
• Name: sibrafiban (active form);
  ({1-[N-(4-carbamimidoylbenzene-1-carbonyl)-L-alanyl]piperidin-4-yl}oxy)acetic acid;
  Ro-44-3888
• ChEMBL: CHEMBL65267
• PDB chain: 7uko Chain B Residue 2005

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7uko A general chemical principle for creating closure-stabilizing integrin inhibitors.
• Resolution: 2.604 Å
• Binding residue (original residue number in PDB): S121 Y122 R214 N215 R216 E220
• Binding residue (residue number reindexed from 1): S121 Y122 R214 N215 R216 E220
• Annotation score: 1

External links

• PDB: RCSB:7uko, PDBe:7uko, PDBj:7uko
• PDBsum: 7uko
• PubMed: 36113427
• UniProt: P05106|ITB3_HUMAN Integrin beta-3 (Gene Name=ITGB3)