Structure of PDB 7tpd Chain D Binding Site BS04

Receptor Information
>7tpd 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 IDIR7
InChIInChI=1S/C19H25N3O5/c23-17(14-1-3-16(4-2-14)27-13-19(25)26)11-22-10-9-21(12-18(22)24)15-5-7-20-8-6-15/h1-4,15,20H,5-13H2,(H,25,26)
InChIKeyMUAXNFFODHNENM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)CN2CCN(CC2=O)C3CCNCC3)OCC(=O)O
ACDLabs 12.01O=C(O)COc1ccc(cc1)C(=O)CN1CCN(CC1=O)C1CCNCC1
CACTVS 3.385OC(=O)COc1ccc(cc1)C(=O)CN2CCN(CC2=O)C3CCNCC3
FormulaC19 H25 N3 O5
Name(4-{[2-oxo-4-(piperidin-4-yl)piperazin-1-yl]acetyl}phenoxy)acetic acid
ChEMBL
DrugBank
ZINC
PDB chain7tpd Chain D Residue 2005 [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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PDB7tpd A general chemical principle for creating closure-stabilizing integrin inhibitors.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		S121 Y122 R214 N215 R216 A218 E220
Binding residue
(residue number reindexed from 1)		S121 Y122 R214 N215 R216 A218 E220
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7tpd, PDBe:7tpd, PDBj:7tpd
PDBsum7tpd
PubMed36113427
UniProtP05106|ITB3_HUMAN Integrin beta-3 (Gene Name=ITGB3)

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