Structure of PDB 4umr Chain A Binding Site BS01

Receptor Information
>4umr 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]
ELLKYYELHETIGTGGFAKVKLACHILTGEMVAIKIMDKNTLGSDLPRIK
TEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQDRLS
EEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDFGLCG
SLAYAAPELIQGKSYLGSEADVWSMGILLYVLMCGFLPFDDDTAAALVAK
IMRGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDYNYP
VEWQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTATYLLL
LAKKARGKPVRLR
Ligand information
Ligand IDQBB
InChIInChI=1S/C16H15FN2O/c17-14-4-1-12(2-5-14)16(20)19-15-6-3-11-7-8-18-10-13(11)9-15/h1-6,9,18H,7-8,10H2,(H,19,20)
InChIKeyPGZJYUJKVGSJFI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc1ccc(cc1)C(=O)Nc2ccc3c(c2)CNCC3
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)Nc2ccc3c(c2)CNCC3)F
CACTVS 3.385Fc1ccc(cc1)C(=O)Nc2ccc3CCNCc3c2
FormulaC16 H15 F N2 O
Name4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
ChEMBLCHEMBL3355053
DrugBank
ZINC
PDB chain4umr 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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PDB4umr Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase
Resolution3.0 Å
Binding residue
(original residue number in PDB)		I17 V25 L27 A38 Y88 C89 P90 L139
Binding residue
(residue number reindexed from 1)		I12 V20 L22 A33 Y83 C84 P85 L134
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.80,IC50=160uM
BindingDB: IC50=160000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D132 K134 E136 N137 D150 S171
Catalytic site (residue number reindexed from 1) D127 K129 E131 N132 D145 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
View graph for
Biological Process
External links
PDB RCSB:4umr, PDBe:4umr, PDBj:4umr
PDBsum4umr
PubMed25589925
UniProtQ14680|MELK_HUMAN Maternal embryonic leucine zipper kinase (Gene Name=MELK)

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