Structure of PDB 4umt Chain A Binding Site BS01

Receptor Information
>4umt Chain A (length=316) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DYDELLKYYELHETIGTGGFAKVKLACHILTGEMVAIKIMDKNTLGSDLP
RIKTEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQD
RLSEEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDFG
LCGSLAYAAPELIQGKSYLGSEADVWSMGILLYVLMCGFLPFDDDTAAAL
VAKIMRGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDY
NYPVEWQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTATY
LLLLAKKARGKPVRLR
Ligand information
Ligand ID47W
InChIInChI=1S/C24H25N3O2/c1-28-24-16-23(7-6-21(24)18-27-12-10-25-11-13-27)29-14-2-3-19-4-5-20-8-9-26-17-22(20)15-19/h4-9,15-17,25H,10-14,18H2,1H3/p+2
InChIKeySSBLXEABMBMHKV-UHFFFAOYSA-P
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc(ccc1C[NH+]2CC[NH2+]CC2)OCC#Cc3ccc4ccncc4c3
CACTVS 3.385COc1cc(OCC#Cc2ccc3ccncc3c2)ccc1C[NH+]4CC[NH2+]CC4
ACDLabs 12.01O(c3c(ccc(OCC#Cc1cc2c(cc1)ccnc2)c3)C[NH+]4CC[NH2+]CC4)C
FormulaC24 H27 N3 O2
Name1-(4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}-2-methoxybenzyl)piperazinediium
ChEMBL
DrugBank
ZINC
PDB chain4umt Chain A Residue 1335 [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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PDB4umt Structure-Based Design of Type II Inhibitors Applied to Maternal Embryonic Leucine Zipper Kinase.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		A38 E57 L61 A129 H130 L139 I149 D150 F151
Binding residue
(residue number reindexed from 1)		A36 E55 L59 A127 H128 L137 I147 D148 F149
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.14,IC50=0.72uM
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:4umt, PDBe:4umt, PDBj:4umt
PDBsum4umt
PubMed25589926
UniProtQ14680|MELK_HUMAN Maternal embryonic leucine zipper kinase (Gene Name=MELK)

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