Structure of PDB 6vpl Chain B Binding Site BS05

Receptor Information
>6vpl Chain B (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSYSYDAPSDFINFSSKRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFI
LALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYL
ILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIK
PENLLLGSAGELKIADFGWSVHAPTTLCGTLDYLPPEMIEGRMHDEKVDL
WSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISR
LLKHNPSQRPMLREVLEHPWITANSSK
Ligand information
Ligand IDR7D
InChIInChI=1S/C18H18F3N3O3S/c19-18(20,21)12-6-4-11(5-7-12)15(25)17(27)24-14(10-28)16(26)23-9-13-3-1-2-8-22-13/h1-8,14-15,25,28H,9-10H2,(H,23,26)(H,24,27)/t14-,15+/m0/s1
InChIKeyMMSMEDXVHMERGZ-LSDHHAIUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccnc(c1)CNC(=O)C(CS)NC(=O)C(c2ccc(cc2)C(F)(F)F)O
CACTVS 3.385O[C@@H](C(=O)N[C@@H](CS)C(=O)NCc1ccccn1)c2ccc(cc2)C(F)(F)F
OpenEye OEToolkits 2.0.7c1ccnc(c1)CNC(=O)[C@H](CS)NC(=O)[C@@H](c2ccc(cc2)C(F)(F)F)O
ACDLabs 12.01SCC(C(NCc1ncccc1)=O)NC(C(c2ccc(cc2)C(F)(F)F)O)=O
CACTVS 3.385O[CH](C(=O)N[CH](CS)C(=O)NCc1ccccn1)c2ccc(cc2)C(F)(F)F
FormulaC18 H18 F3 N3 O3 S
NameN~2~-{(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-N-[(pyridin-2-yl)methyl]-L-cysteinamide
ChEMBL
DrugBank
ZINC
PDB chain6vpl Chain B Residue 605 [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]
PDB6vpl Redox priming promotes Aurora A activation during mitosis.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		L289 C290 M300 I301
Binding residue
(residue number reindexed from 1)		L177 C178 M188 I189
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D256 K258 E260 N261 D274 T292
Catalytic site (residue number reindexed from 1) D148 K150 E152 N153 D166 T180
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0000212 meiotic spindle organization
GO:0000226 microtubule cytoskeleton organization
GO:0000278 mitotic cell cycle
GO:0006468 protein phosphorylation
GO:0007052 mitotic spindle organization
GO:0007098 centrosome cycle
GO:0007100 mitotic centrosome separation
GO:0051321 meiotic cell cycle

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6vpl, PDBe:6vpl, PDBj:6vpl
PDBsum6vpl
PubMed32694171
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA);
Q9ULW0

[Back to BioLiP]