Structure of PDB 5twy Chain A Binding Site BS01

Receptor Information
>5twy Chain A (length=313) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSKDYDELLKYYELHETIGTGGFAKVKLACHILTGEMVAIKIMDKNTDLP
RIKTEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQD
RLSEEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDFG
LCGSLAYAAPELIQGKGSEADVWSMGILLYVLMCGFLPFDDDNVMALYKK
IMRGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDYNYP
VEWQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTATYLLL
LAKKARGKPVRLR
Ligand information
Ligand ID7LY
InChIInChI=1S/C27H26N4O2/c32-27(31-24-8-6-20-10-12-28-13-11-22(20)14-24)25-9-7-21(23-16-29-30-17-23)15-26(25)33-18-19-4-2-1-3-5-19/h1-9,14-17,28H,10-13,18H2,(H,29,30)(H,31,32)
InChIKeyCZXJXUACNMVIHE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c5(NC(c3ccc(c1cnnc1)cc3OCc2ccccc2)=O)ccc4c(CCNCC4)c5
CACTVS 3.385O=C(Nc1ccc2CCNCCc2c1)c3ccc(cc3OCc4ccccc4)c5c[nH]nc5
OpenEye OEToolkits 2.0.6c1ccc(cc1)COc2cc(ccc2C(=O)Nc3ccc4c(c3)CCNCC4)c5c[nH]nc5
FormulaC27 H26 N4 O2
Name2-(benzyloxy)-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide
ChEMBL
DrugBank
ZINC
PDB chain5twy 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5twy MELK is not necessary for the proliferation of basal-like breast cancer cells.
Resolution2.91 Å
Binding residue
(original residue number in PDB)		V25 L27 A38 L86 E87 C89 P90 I149
Binding residue
(residue number reindexed from 1)		V26 L28 A39 L84 E85 C87 P88 I147
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D132 K134 E136 N137 D150 S171
Catalytic site (residue number reindexed from 1) D130 K132 E134 N135 D148 S154
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:5twy, PDBe:5twy, PDBj:5twy
PDBsum5twy
PubMed28926338
UniProtQ14680|MELK_HUMAN Maternal embryonic leucine zipper kinase (Gene Name=MELK)

[Back to BioLiP]