Structure of PDB 5twl Chain A Binding Site BS01

Receptor Information
>5twl Chain A (length=319) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSKDYDELLKYYELHETIGTGGFAKVKLACHILTGEMVAIKIMDKNTLGS
DLPRIKTEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYII
SQDRLSEEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLI
DFGLCGSLAYAAPELIQGKSYLGSEADVWSMGILLYVLMCGFLPFDDDNV
MALYKKIMRGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIM
QDYNYPVEWQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLT
ATYLLLLAKKARGKPVRLR
Ligand information
Ligand IDH91
InChIInChI=1S/C26H28Cl2N4O2/c1-31(2)14-15-3-6-19(7-4-15)32-24-18(13-30-26(32)34)12-29-23-8-5-16(9-20(23)24)17-10-21(27)25(33)22(28)11-17/h5,8-12,15,19,33H,3-4,6-7,13-14H2,1-2H3,(H,30,34)/t15-,19-
InChIKeyFUVRHGKKWNNBJX-RHDGDCLCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(C)CC1CCC(CC1)N2c3c4cc(ccc4ncc3CNC2=O)c5cc(c(c(c5)Cl)O)Cl
ACDLabs 12.01N(C)(CC5CCC(N1c3c(CNC1=O)cnc2ccc(cc23)c4cc(c(c(c4)Cl)O)Cl)CC5)C
CACTVS 3.385CN(C)C[C@H]1CC[C@@H](CC1)N2C(=O)NCc3cnc4ccc(cc4c23)c5cc(Cl)c(O)c(Cl)c5
CACTVS 3.385CN(C)C[CH]1CC[CH](CC1)N2C(=O)NCc3cnc4ccc(cc4c23)c5cc(Cl)c(O)c(Cl)c5
FormulaC26 H28 Cl2 N4 O2
Name9-(3,5-dichloro-4-hydroxyphenyl)-1-{trans-4-[(dimethylamino)methyl]cyclohexyl}-3,4-dihydropyrimido[5,4-c]quinolin-2(1H)-one
ChEMBL
DrugBank
ZINC
PDB chain5twl Chain A Residue 4000 [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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PDB5twl MELK is not necessary for the proliferation of basal-like breast cancer cells.
Resolution2.42 Å
Binding residue
(original residue number in PDB)		I17 K40 E57 C70 L86 E87 C89 E93 E136 L139 I149 D150
Binding residue
(residue number reindexed from 1)		I18 K41 E58 C71 L87 E88 C90 E94 E137 L140 I150 D151
Annotation score1
Binding affinityMOAD: ic50=10.5nM
PDBbind-CN: -logKd/Ki=7.98,IC50=10.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) D132 K134 E136 N137 D150 S171
Catalytic site (residue number reindexed from 1) D133 K135 E137 N138 D151 S157
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:5twl, PDBe:5twl, PDBj:5twl
PDBsum5twl
PubMed28926338
UniProtQ14680|MELK_HUMAN Maternal embryonic leucine zipper kinase (Gene Name=MELK)

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