Structure of PDB 5tx3 Chain B Binding Site BS01

Receptor Information
>5tx3 Chain B (length=300) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGSMKDYDELLKYYELHETIGKVKLACHILTGEMVAIKIMDKKTEIEALK
NLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQDRLSEEETRVV
FRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDGSLAYAAPELIQ
GLGSEADVWSMGILLYVLMCGFLPFDDDNVMALYKKIMRGKYDVPKWLSP
SSILLLQQMLQVDPKKRISMKNLLNHPWIMQDYNYPVEWQSKNPFIHLDD
DCVTELSVHHRNNRQTMEDLISLWQYDHLTATYLLLLAKKARGKPVRLRL
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 B Residue 1001 [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 L86 Y88 C89 G92 E93 I149
Binding residue
(residue number reindexed from 1)		V23 K38 L74 Y76 C77 G80 E81 I137
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D132 K134 E136 N137 D150 S171
Catalytic site (residue number reindexed from 1) D120 K122 E124 N125 D138 S140
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

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Molecular Function
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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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