Structure of PDB 8fe9 Chain A Binding Site BS01

Receptor Information
>8fe9 Chain A (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTCLIGEKDLRLLEKLGDGSFGVVRRGEWDAPSGKTVSVAVKCLQPDVLS
QPEAMDDFIREVNAMHSLDHRNLIRLYGVVLTPPMKMVTELAPLGSLLDR
LRKHQGHFLLGTLSRYAVQVAEGMGYLESKRFIHRDLAARNLLLATRDLV
KIGDFGLMRALPQNDDHYVMQEHRKVPFAWCAPESLKTRTFSHASDTWMF
GVTLWEMFTYGQEPWIGLNGSQILHKIDKEGERLPRPEDCPQDIYNVMVQ
CWAHKPEDRPTFVALRDFLLEAQPT
Ligand information
Ligand IDR9B
InChIInChI=1S/C29H23ClN4O5/c30-19-7-9-22-20(13-19)18(12-26(36)32-22)15-31-29(39)24(10-16-4-2-1-3-5-16)34-28(38)17-6-8-23-21(11-17)25(35)14-27(37)33-23/h1-9,11-14,24H,10,15H2,(H,31,39)(H,32,36)(H,34,38)(H2,33,35,37)/t24-/m0/s1
InChIKeyDNDMLXSODUEUMP-DEOSSOPVSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1ccc2c(c1)C(=CC(=O)N2)CNC(=O)C(NC(=O)c4ccc3c(C(O)=CC(=O)N3)c4)Cc5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(C(=O)NCC2=CC(=O)Nc3c2cc(cc3)Cl)NC(=O)c4ccc5c(c4)C(=CC(=O)N5)O
CACTVS 3.385OC1=CC(=O)Nc2ccc(cc12)C(=O)N[CH](Cc3ccccc3)C(=O)NCC4=CC(=O)Nc5ccc(Cl)cc45
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@@H](C(=O)NCC2=CC(=O)Nc3c2cc(cc3)Cl)NC(=O)c4ccc5c(c4)C(=CC(=O)N5)O
CACTVS 3.385OC1=CC(=O)Nc2ccc(cc12)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC4=CC(=O)Nc5ccc(Cl)cc45
FormulaC29 H23 Cl N4 O5
NameN-[(1S)-1-benzyl-2-[(6-chloro-2-oxo-1H-quinolin-4-yl)methylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carbo
ChEMBLCHEMBL4216226
DrugBank
ZINCZINC000263620368
PDB chain8fe9 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8fe9 Biochemical Studies of Systemic Lupus Erythematosus-Associated Mutations in Nonreceptor Tyrosine Kinases Ack1 and Brk.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		L132 V140 A156 A208 P209 G211 S212 L259
Binding residue
(residue number reindexed from 1)		L16 V24 A40 A92 P93 G95 S96 L143
Annotation score1
Enzymatic activity
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

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Molecular Function
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Biological Process
External links
PDB RCSB:8fe9, PDBe:8fe9, PDBj:8fe9
PDBsum8fe9
PubMed36854171
UniProtQ07912|ACK1_HUMAN Activated CDC42 kinase 1 (Gene Name=TNK2)

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