Structure of PDB 4ump Chain C Binding Site BS01

Receptor Information
>4ump Chain C (length=311) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKDYDELLKYYELHETIGTAKVKLACHILTGEMVAIKIMDKNSDLPRIKT
EIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQDRLSE
EETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDFGLCAK
GALAYAAPELIQGKGSEADVWSMGILLYVLMCGFLPFDDDTAAALVAKIM
RGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDYNYPVE
WQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTATYLLLLA
KKARGKPVRLR
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 C Residue 1334 [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]
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 V25 E57 L86 C89 L139 I149
Binding residue
(residue number reindexed from 1)		I17 V22 E51 L80 C83 L133 I143
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) D126 K128 E130 N131 D144 A152
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)

[Back to BioLiP]