Structure of PDB 7udg Chain D Binding Site BS03

Receptor Information
>7udg 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 IDMWI
InChIInChI=1S/C23H32N4O4/c1-26-14-18-12-17(2-3-19(18)25-20(23(26)31)13-21(28)29)22(30)27-10-6-16(7-11-27)15-4-8-24-9-5-15/h2-3,12,15-16,20,24-25H,4-11,13-14H2,1H3,(H,28,29)/t20-/m0/s1
InChIKeyPYZOVVQJTLOHDG-FQEVSTJZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1Cc2cc(ccc2N[CH](CC(O)=O)C1=O)C(=O)N3CCC(CC3)C4CCNCC4
OpenEye OEToolkits 2.0.7CN1Cc2cc(ccc2NC(C1=O)CC(=O)O)C(=O)N3CCC(CC3)C4CCNCC4
CACTVS 3.385CN1Cc2cc(ccc2N[C@@H](CC(O)=O)C1=O)C(=O)N3CCC(CC3)C4CCNCC4
ACDLabs 12.01O=C(c1ccc2NC(CC(=O)O)C(=O)N(C)Cc2c1)N1CCC(CC1)C1CCNCC1
OpenEye OEToolkits 2.0.7CN1Cc2cc(ccc2N[C@H](C1=O)CC(=O)O)C(=O)N3CCC(CC3)C4CCNCC4
FormulaC23 H32 N4 O4
NameLotrafiban;
[(2S)-7-([4,4'-bipiperidine]-1-carbonyl)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid
ChEMBLCHEMBL356301
DrugBank
ZINCZINC000003812598
PDB chain7udg 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7udg A general chemical principle for creating closure-stabilizing integrin inhibitors.
Resolution2.80007 Å
Binding residue
(original residue number in PDB)		S121 Y122 S123 N215 R216 A218 E220
Binding residue
(residue number reindexed from 1)		S121 Y122 S123 N215 R216 A218 E220
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7udg, PDBe:7udg, PDBj:7udg
PDBsum7udg
PubMed36113427
UniProtP05106|ITB3_HUMAN Integrin beta-3 (Gene Name=ITGB3)

[Back to BioLiP]