Structure of PDB 4ump Chain A Binding Site BS01

Receptor Information
>4ump 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]
MKDYDELLKYYELHETIGTGGFAKVKLACHILTGEMVAIKIMDKNTDLPR
IKTEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQDR
LSEEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDFGL
CAGALAYAAPELIQGKGSEADVWSMGILLYVLMCGFLPFDDDTAAALVAK
IMRGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDYNYP
VEWQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTATYLLL
LAKKARGKPVRLR
Ligand information
Ligand ID5QM
InChIInChI=1S/C12H9NO/c14-7-1-2-10-3-4-11-5-6-13-9-12(11)8-10/h3-6,8-9,14H,7H2
InChIKeyWXHANIFKRWTEBS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OCC#Cc1ccc2ccncc2c1
OpenEye OEToolkits 1.7.6c1cc(cc2c1ccnc2)C#CCO
ACDLabs 12.01OCC#Cc1cc2c(cc1)ccnc2
FormulaC12 H9 N O
Name3-(isoquinolin-7-yl)prop-2-yn-1-ol
ChEMBLCHEMBL3355067
DrugBank
ZINCZINC000213030717
PDB chain4ump Chain A Residue 1334 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ump Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I17 A38 E57 L86 C89 L139 I149
Binding residue
(residue number reindexed from 1)		I17 A38 E54 L83 C86 L136 I146
Annotation score1
Binding affinityBindingDB: IC50=3100nM
Enzymatic activity
Catalytic site (original residue number in PDB) D132 K134 E136 N137 D150 A171
Catalytic site (residue number reindexed from 1) D129 K131 E133 N134 D147 A154
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:4ump, PDBe:4ump, PDBj:4ump
PDBsum4ump
PubMed25589925
UniProtQ14680|MELK_HUMAN Maternal embryonic leucine zipper kinase (Gene Name=MELK)

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