Structure of PDB 5zxb Chain B Binding Site BS01

Receptor Information
>5zxb Chain B (length=241) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTCLIGEKDLRLLEKLGDVVRRGEWDAPSGKTVSVAVKCLQPEAMDDFIR
EVNAMHSLDHRNLIRLYGVVLTPPMKMVTELAPLGSLLDRLRKHQGHFLG
TLSRYAVQVAEGMGYLESKRFIHRDLAARNLLLATRDLVKIGDFPFAWCA
PESLKTRTFSHASDTWMFGVTLWEMFTYGQEPWIGLNGSQILHKIDKEGE
RLPRPEDCPQDIYNVMVQCWAHKPEDRPTFVALRDFLLEAQ
Ligand information
Ligand ID9KO
InChIInChI=1S/C33H32F3N9O3/c1-20-7-8-25(39-30(47)22-5-4-6-24(15-22)33(34,35)36)16-27(20)45-19-23-17-38-31(41-29(23)42(3)32(45)48)40-26-9-10-28(37-18-26)44-13-11-43(12-14-44)21(2)46/h4-10,15-18H,11-14,19H2,1-3H3,(H,39,47)(H,38,40,41)
InChIKeyFCMNXGJPIJFWQV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(cc1N2Cc3cnc(nc3N(C2=O)C)Nc4ccc(nc4)N5CCN(CC5)C(=O)C)NC(=O)c6cccc(c6)C(F)(F)F
ACDLabs 12.01c6cc(C(F)(F)F)cc(C(=O)Nc1ccc(c(c1)N5C(N(C)c4nc(Nc2cnc(cc2)N3CCN(C(C)=O)CC3)ncc4C5)=O)C)c6
CACTVS 3.385CN1C(=O)N(Cc2cnc(Nc3ccc(nc3)N4CCN(CC4)C(C)=O)nc12)c5cc(NC(=O)c6cccc(c6)C(F)(F)F)ccc5C
FormulaC33 H32 F3 N9 O3
NameN-{3-[7-{[6-(4-acetylpiperazin-1-yl)pyridin-3-yl]amino}-1-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3(2H)-yl]-4-methylphenyl}-3-(trifluoromethyl)benzamide
ChEMBLCHEMBL4214342
DrugBank
ZINC
PDB chain5zxb Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5zxb First SAR Study for Overriding NRAS Mutant Driven Acute Myeloid Leukemia.
Resolution2.198 Å
Binding residue
(original residue number in PDB)		L132 V140 A156 K158 E177 M181 T205 L207 A208 G211 H250 L259 G269 D270 F271
Binding residue
(residue number reindexed from 1)		L16 V20 A36 K38 E51 M55 T79 L81 A82 G85 H123 L132 G142 D143 F144
Annotation score1
Binding affinityMOAD: ic50=8nM
BindingDB: IC50=8.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D252 R256 N257 D270
Catalytic site (residue number reindexed from 1) D125 R129 N130 D143
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine 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:5zxb, PDBe:5zxb, PDBj:5zxb
PDBsum5zxb
PubMed30153003
UniProtQ07912|ACK1_HUMAN Activated CDC42 kinase 1 (Gene Name=TNK2)

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