Structure of PDB 5twz Chain A Binding Site BS01

Receptor Information
>5twz 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]
SKDYDELLKYYELHETIGTAKVKLACHILTGEMVAIKIMDKNTLGSDLPR
IKTEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQDR
LSEEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDFGG
SLAYAAPELIQGKSYLGSEADVWSMGILLYVLMCGFLPFDDDNVMALYKK
IMRGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDYNYP
VEWQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTATYLLL
LAKKARGKPVRLR
Ligand information
Ligand ID45R
InChIInChI=1S/C21H22N4O2/c1-27-20-11-15(17-12-23-24-13-17)3-5-19(20)21(26)25-18-4-2-14-6-8-22-9-7-16(14)10-18/h2-5,10-13,22H,6-9H2,1H3,(H,23,24)(H,25,26)/p+1
InChIKeyGMZCYCKIXQZORP-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc(ccc1C(=O)Nc2ccc3c(c2)CC[NH2+]CC3)c4c[nH]nc4
CACTVS 3.385COc1cc(ccc1C(=O)Nc2ccc3CC[NH2+]CCc3c2)c4c[nH]nc4
ACDLabs 12.01O=C(c2c(OC)cc(c1cnnc1)cc2)Nc3cc4c(cc3)CC[NH2+]CC4
FormulaC21 H23 N4 O2
Name7-{[2-methoxy-4-(1H-pyrazol-4-yl)benzoyl]amino}-2,3,4,5-tetrahydro-1H-3-benzazepinium
ChEMBL
DrugBank
ZINC
PDB chain5twz 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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PDB5twz MELK is not necessary for the proliferation of basal-like breast cancer cells.
Resolution2.631 Å
Binding residue
(original residue number in PDB)		I17 L27 A38 C70 L86 E87 C89 P90 L139 I149
Binding residue
(residue number reindexed from 1)		I17 L24 A35 C67 L83 E84 C86 P87 L136 I146
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D132 K134 E136 N137 D150 S171
Catalytic site (residue number reindexed from 1) D129 K131 E133 N134 D147 S151
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
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Biological Process
External links
PDB RCSB:5twz, PDBe:5twz, PDBj:5twz
PDBsum5twz
PubMed28926338
UniProtQ14680|MELK_HUMAN Maternal embryonic leucine zipper kinase (Gene Name=MELK)

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