Structure of PDB 4umq Chain A Binding Site BS01

Receptor Information
>4umq Chain A (length=314) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DELLKYYELHETIGTGGFAKVKLACHILTGEMVAIKIMDKNTLGSDLPRI
KTEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQDRL
SEEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDFGLC
GSLAYAAPELIQGKSYLGSEADVWSMGILLYVLMCGFLPFDDDTAAALVA
KIMRGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDYNY
PVEWQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTATYLL
LLAKKARGKPVRLR
Ligand information
Ligand IDB5S
InChIInChI=1S/C23H25N3O4/c1-29-20-13-18(12-19(27)15-20)25-17-8-9-21(22(14-17)30-11-5-10-24)23(28)26-16-6-3-2-4-7-16/h2-4,6-9,12-15,25,27H,5,10-11,24H2,1H3,(H,26,28)/p+1
InChIKeyTUABKEMVLJKHPG-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc(cc(c1)O)Nc2ccc(c(c2)OCCC[NH3+])C(=O)Nc3ccccc3
CACTVS 3.385COc1cc(O)cc(Nc2ccc(C(=O)Nc3ccccc3)c(OCCC[NH3+])c2)c1
ACDLabs 12.01O=C(Nc1ccccc1)c2ccc(cc2OCCC[NH3+])Nc3cc(O)cc(OC)c3
FormulaC23 H26 N3 O4
Name3-{5-[(3-hydroxy-5-methoxyphenyl)amino]-2-(phenylcarbamoyl)phenoxy}propan-1-aminium
ChEMBL
DrugBank
ZINC
PDB chain4umq Chain A Residue 1334 [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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PDB4umq Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase
Resolution2.6 Å
Binding residue
(original residue number in PDB)		I17 A38 K40 E57 L61 C70 L86 E87 Y88 C89 P90 L139 I149 D150
Binding residue
(residue number reindexed from 1)		I13 A34 K36 E53 L57 C66 L82 E83 Y84 C85 P86 L135 I145 D146
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.38,IC50=4.2uM
Enzymatic activity
Catalytic site (original residue number in PDB) D132 K134 E136 N137 D150 S171
Catalytic site (residue number reindexed from 1) D128 K130 E132 N133 D146 S152
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:4umq, PDBe:4umq, PDBj:4umq
PDBsum4umq
PubMed25589925
UniProtQ14680|MELK_HUMAN Maternal embryonic leucine zipper kinase (Gene Name=MELK)

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