Structure of PDB 5mah Chain A Binding Site BS01

Receptor Information
>5mah Chain A (length=316) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDYDELLKYYELHETIGTGGFAKVKLACHILTGEMVAIKIMDKNTLGSDL
PRIKTEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQ
DRLSEEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDF
GLCAKSLAYAAPELIQGKLGSEADVWSMGILLYVLMCGFLPFDDDNVMAL
YKKIMRGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDY
NYPVEWQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTATY
LLLLAKKARGKPVRLR
Ligand information
Ligand ID7KD
InChIInChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30)
InChIKeyFWLMVFUGMHIOAA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(=O)c1ccc(Nc2ncc(c(NCc3nccnc3N(C)[S](C)(=O)=O)n2)C(F)(F)F)cc1
OpenEye OEToolkits 2.0.6CNC(=O)c1ccc(cc1)Nc2ncc(c(n2)NCc3c(nccn3)N(C)S(=O)(=O)C)C(F)(F)F
FormulaC20 H21 F3 N8 O3 S
Name~{N}-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
ChEMBLCHEMBL3137331
DrugBankDB12282
ZINCZINC000103297739
PDB chain5mah Chain A Residue 401 [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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PDB5mah The target landscape of clinical kinase drugs.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I17 G20 V25 A38 K40 L86 E87 Y88 C89 G92 E93 E136 L139 I149
Binding residue
(residue number reindexed from 1)		I16 G19 V24 A37 K39 L85 E86 Y87 C88 G91 E92 E135 L138 I148
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D132 K134 E136 N137 D150 S171
Catalytic site (residue number reindexed from 1) D131 K133 E135 N136 D149 S156
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:0004674 protein serine/threonine 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:5mah, PDBe:5mah, PDBj:5mah
PDBsum5mah
PubMed29191878
UniProtQ14680|MELK_HUMAN Maternal embryonic leucine zipper kinase (Gene Name=MELK)

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