Structure of PDB 5vee Chain A Binding Site BS01

Receptor Information
>5vee Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHEQFRAALQLVVDPGDPRSYLDNFIKIGEGSTGIVCIATVRSSGKLVAV
KKMDLRKQQRRELLFNEVVIMRDYQHENVVEMYNSYLVGDELWVVMEFLE
GGALTDIVTHTRMNEEQIAAVCLAVLQALSVLHAQGVIHRDIKSDSILLT
HDGRVKLSDFGFCAQVSKEVPRRKSLVGTPYWMAPELISRLPYGPEVDIW
SLGIMVIEMVDGEPPYFNEPPLKAMKMIRDNLPPRLKNLHKVSPSLKGFL
DRLLVRDPAQRATAAELLKHPFLAKAGPPASIVPLMRQNR
Ligand information
Ligand ID981
InChIInChI=1S/C25H23Cl2FN6O/c1-2-34-23-15(11-19(24(34)35)18-5-3-16(26)12-20(18)27)14-30-25(32-23)31-17-4-6-22(21(28)13-17)33-9-7-29-8-10-33/h3-6,11-14,29H,2,7-10H2,1H3,(H,30,31,32)
InChIKeyDHKFOIHIUYFSOF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN1C(=O)C(=Cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc12)c5ccc(Cl)cc5Cl
OpenEye OEToolkits 2.0.6CCN1c2c(cnc(n2)Nc3ccc(c(c3)F)N4CCNCC4)C=C(C1=O)c5ccc(cc5Cl)Cl
ACDLabs 12.01c1(ccc(c(c1)Cl)C=2C(=O)N(c3c(C=2)cnc(n3)Nc5cc(F)c(N4CCNCC4)cc5)CC)Cl
FormulaC25 H23 Cl2 F N6 O
Name6-(2,4-dichlorophenyl)-8-ethyl-2-{[3-fluoro-4-(piperazin-1-yl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
ChEMBLCHEMBL3609326
DrugBank
ZINCZINC000095930185
PDB chain5vee Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5vee PAK4 crystal structures suggest unusual kinase conformational movements.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		V335 A348 V349 K350 E366 M395 L398 G401 L447
Binding residue
(residue number reindexed from 1)		V36 A49 V50 K51 E67 M96 L99 G102 L148
Annotation score1
Binding affinityMOAD: ic50=779nM
PDBbind-CN: -logKd/Ki=6.11,IC50=779nM
BindingDB: IC50=779nM
Enzymatic activity
Catalytic site (original residue number in PDB) D440 K442 D444 S445 D458 K467 T478
Catalytic site (residue number reindexed from 1) D141 K143 D145 S146 D159 K168 T179
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:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5vee, PDBe:5vee, PDBj:5vee
PDBsum5vee
PubMed28993291
UniProtO96013|PAK4_HUMAN Serine/threonine-protein kinase PAK 4 (Gene Name=PAK4)

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