Structure of PDB 4fzf Chain B Binding Site BS01

Receptor Information
>4fzf Chain B (length=279) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MADPEELFTKLERIGKGGEVFKGIDNRTQQVVAIKIIDLEEAEDEIEDIQ
QEITVLSQCDSSYVTKYYGSYLKGSKLWIIMEYLGGGSALDLLRAGPFDE
FQIATMLKEILKGLDYLHSEKKIHRDIKAANVLLSEQGDVKLAAFGVAGQ
LTDTQIKRNTFVGTPFWMAPEVIQQSAYDSKADIWSLGITAIELAKGEPP
NSDMHPMRVLFLIPKNNPPTLVGDFTKSFKEFIDACLNKDPSFRPTAKEL
LKHKFIVKNSKKTSYLTELIDRFKRWKAE
Ligand information
Ligand IDDKI
InChIInChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23)
InChIKeyARIOBGGRZJITQX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=S)Nc3c(F)cccc3F
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)F)NC(=S)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F
ACDLabs 10.04S=C(n1nc(nc1N)Nc2ccc(cc2)S(=O)(=O)N)Nc3c(F)cccc3F
FormulaC15 H13 F2 N7 O2 S2
Name5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE;
CDK 1/2 INHIBITOR
ChEMBLCHEMBL261720
DrugBankDB07664
ZINCZINC000012355112
PDB chain4fzf Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4fzf Structure of the MST4 in Complex with MO25 Provides Insights into Its Activation Mechanism
Resolution3.64 Å
Binding residue
(original residue number in PDB)		I30 G31 G33 Y101 L102 D109 L151 F163
Binding residue
(residue number reindexed from 1)		I14 G15 G17 Y83 L84 D91 L133 F145
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D144 K146 A148 N149 A162 D171 T182
Catalytic site (residue number reindexed from 1) D126 K128 A130 N131 A144 D153 T164
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:4fzf, PDBe:4fzf, PDBj:4fzf
PDBsum4fzf
PubMed23434407
UniProtQ9P289|STK26_HUMAN Serine/threonine-protein kinase 26 (Gene Name=STK26)

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