Structure of PDB 5tx3 Chain A Binding Site BS01

Receptor Information
>5tx3 Chain A (length=306) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGSMKDYDELLKYYELHETIGTAKVKLACHILTGEMVAIKIMDKNIKTEI
EALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQDRLSEEE
TRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDFGLGSLAY
AAPELIQGKGSEADVWSMGILLYVLMCGFLPFDDDNVMALYKKIMRGKYD
VPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDYNYPVEWQSKN
PFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTATYLLLLAKKARG
KPVRLR
Ligand information
Ligand ID7MY
InChIInChI=1S/C28H31N5O2/c1-28(2)22-16-29-27(30-19-8-5-7-18(15-19)17-32-13-3-4-14-32)31-25(22)33(26(28)35)23-12-11-21-20(23)9-6-10-24(21)34/h5-10,15-16,23,34H,3-4,11-14,17H2,1-2H3,(H,29,30,31)/t23-/m0/s1
InChIKeyOFIFLUFVENTCNZ-QHCPKHFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(c2cnc(nc2N(C1=O)C3CCc4c3cccc4O)Nc5cccc(c5)CN6CCCC6)C
ACDLabs 12.01c21nc(ncc1C(C)(C(N2C3CCc4c3cccc4O)=O)C)Nc6cc(CN5CCCC5)ccc6
CACTVS 3.385CC1(C)C(=O)N([CH]2CCc3c(O)cccc23)c4nc(Nc5cccc(CN6CCCC6)c5)ncc14
CACTVS 3.385CC1(C)C(=O)N([C@H]2CCc3c(O)cccc23)c4nc(Nc5cccc(CN6CCCC6)c5)ncc14
OpenEye OEToolkits 2.0.6CC1(c2cnc(nc2N(C1=O)[C@H]3CCc4c3cccc4O)Nc5cccc(c5)CN6CCCC6)C
FormulaC28 H31 N5 O2
Name7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-2-({3-[(pyrrolidin-1-yl)methyl]phenyl}amino)-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one
ChEMBLCHEMBL5305160
DrugBank
ZINC
PDB chain5tx3 Chain A Residue 1000 [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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PDB5tx3 MELK is not necessary for the proliferation of basal-like breast cancer cells.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		V25 K40 Y88 C89 E93 L139 I149
Binding residue
(residue number reindexed from 1)		V25 K40 Y80 C81 E85 L131 I141
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.85,IC50~1.4nM
Enzymatic activity
Catalytic site (original residue number in PDB) D132 K134 E136 N137 D150 S171
Catalytic site (residue number reindexed from 1) D124 K126 E128 N129 D142 S147
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:5tx3, PDBe:5tx3, PDBj:5tx3
PDBsum5tx3
PubMed28926338
UniProtQ14680|MELK_HUMAN Maternal embryonic leucine zipper kinase (Gene Name=MELK)

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