Structure of PDB 7ubr Chain D Binding Site BS04

Receptor Information
>7ubr Chain D (length=471) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPNICTTRGVSSCQQCLAVSPMCAWCSDEALPLGSPRCDLKENLLKDNCA
PESIEFPVSEARVLEDRPLSDKGSGDSSQVTQVSPQRIALRLRPDDSKNF
SIQVRQVEDYPVDIYYLMDLSYSMKDDLWSIQNLGTKLATQMRKLTSNLR
IGFGAFVDKPVSPYMYISPPEALENPCYDMKTTCLPMFGYKHVLTLTDQV
TRFNEEVKKQSVSRNRDAPEGGFDAIMQATVCDEKIGWRNDASHLLVFTT
DAKTHIALDGRLAGIVQPNDGQCHVGSDNHYSASTTMDYPSLGLMTEKLS
QKNINLIFAVTENVVNLYQNYSELIPGTTVGVLSMDSSNVLQLIVDAYGK
IRSKVELEVRDLPEELSLSFNATCLNNEVIPGLKSCMGLKIGDTVSFSIE
AKVRGCPQEKEKSFTIKPVGFKDSLIVQVTFDCDCACQAQAEPNSHRCNN
GNGTFECGVCRCGPGWLGSQC
Ligand information
Ligand IDMJX
InChIInChI=1S/C18H27N5O2/c19-18(20)14-1-3-15(4-2-14)22-9-11-23(12-10-22)16-5-7-21(8-6-16)13-17(24)25/h1-4,16H,5-13H2,(H3,19,20)(H,24,25)
InChIKeyQGEGSJUSWLLZLH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=N)c1ccc(cc1)N2CCN(CC2)C3CCN(CC3)CC(O)=O
ACDLabs 12.01N=C(N)c1ccc(cc1)N1CCN(CC1)C1CCN(CC(=O)O)CC1
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=N)N)N2CCN(CC2)C3CCN(CC3)CC(=O)O
OpenEye OEToolkits 2.0.7[H]/N=C(\c1ccc(cc1)N2CCN(CC2)C3CCN(CC3)CC(=O)O)/N
FormulaC18 H27 N5 O2
Name{4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl}acetic acid
ChEMBLCHEMBL36326
DrugBank
ZINCZINC000000005719
PDB chain7ubr 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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PDB7ubr A general chemical principle for creating closure-stabilizing integrin inhibitors.
Resolution2.04993 Å
Binding residue
(original residue number in PDB)		S121 Y122 N215 R216 A218
Binding residue
(residue number reindexed from 1)		S121 Y122 N215 R216 A218
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7ubr, PDBe:7ubr, PDBj:7ubr
PDBsum7ubr
PubMed36113427
UniProtP05106|ITB3_HUMAN Integrin beta-3 (Gene Name=ITGB3)

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