Structure of PDB 4b9d Chain B Binding Site BS01

Receptor Information
>4b9d Chain B (length=295) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHVDLGTENLYFQSMEKYVRLQKIGKAILVKSTEDGRQYVIKEINISR
MSSKEREESRREVAVLANMKHPNIVQYRESFEENGSLYIVMDYCEGGDLF
KRINAQKGVLFQEDQILDWFVQICLALKHVHDRKILHRDIKSQNIFLTKD
GTVQLGDFGIARVLNSTVELARACIGTPYYLSPEICENKPYNNKSDIWAL
GCVLYELCTLKHAFEAGSMKNLVLKIISGSFPPVSLHYSYDLRSLVSQLF
KRNPRDRPSVNSILEKGFIAKRIEKFLSPQLIAEEFCLKTFSKFG
Ligand information
Ligand IDCK7
InChIInChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)
InChIKeyDYTKVFHLKPDNRW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1nc(N)sc1c2ccnc(Nc3cccc(c3)[N+]([O-])=O)n2
OpenEye OEToolkits 1.5.0Cc1c(sc(n1)N)c2ccnc(n2)Nc3cccc(c3)[N+](=O)[O-]
ACDLabs 10.04[O-][N+](=O)c1cccc(c1)Nc3nc(c2sc(nc2C)N)ccn3
FormulaC14 H12 N6 O2 S
Name[4-(2-AMINO-4-METHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(3-NITRO-PHENYL)-AMINE
ChEMBLCHEMBL298445
DrugBankDB02833
ZINC
PDB chain4b9d Chain B Residue 1285 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4b9d NEK1 kinase domain structure and its dynamic protein interactome after exposure to Cisplatin.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A18 V31 K33 Y82 C83 G86 D87 F135
Binding residue
(residue number reindexed from 1)		A29 V42 K44 Y93 C94 G97 D98 F146
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D128 K130 Q132 N133 D146 S155 T166
Catalytic site (residue number reindexed from 1) D139 K141 Q143 N144 D157 S166 T177
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4b9d, PDBe:4b9d, PDBj:4b9d
PDBsum4b9d
PubMed28710492
UniProtQ96PY6|NEK1_HUMAN Serine/threonine-protein kinase Nek1 (Gene Name=NEK1)

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