Structure of PDB 4d2t Chain C Binding Site BS01

Receptor Information
>4d2t Chain C (length=313) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKDYDELLKYYELHETIGTGGFAKVKLACHILTGEMVAIKIMDKSDLPRI
KTEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQDRL
SEEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDFGLC
AKGALAYAAPELIQGKGSEADVWSMGILLYVLMCGFLPFDDDTAAALVAK
IMRGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDYNYP
VEWQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTATYLLL
LAKKARGKPVRLR
Ligand information
Ligand ID3I7
InChIInChI=1S/C19H20N4O2/c20-9-4-10-25-18-11-14(15-12-21-22-13-15)7-8-17(18)19(24)23-16-5-2-1-3-6-16/h1-3,5-8,11-13H,4,9-10,20H2,(H,21,22)(H,23,24)/p+1
InChIKeyKLMWPYHIMXLJIE-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c2c(OCCC[NH3+])cc(c1cnnc1)cc2)Nc3ccccc3
CACTVS 3.385[NH3+]CCCOc1cc(ccc1C(=O)Nc2ccccc2)c3c[nH]nc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)NC(=O)c2ccc(cc2OCCC[NH3+])c3c[nH]nc3
FormulaC19 H21 N4 O2
Name3-[2-(phenylcarbamoyl)-5-(1H-pyrazol-4-yl)phenoxy]propan-1-aminium
ChEMBL
DrugBank
ZINC
PDB chain4d2t Chain C Residue 1334 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4d2t Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase
Resolution2.7 Å
Binding residue
(original residue number in PDB)		I17 K40 Y88 C89 P90 I149
Binding residue
(residue number reindexed from 1)		I17 K40 Y84 C85 P86 I145
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D132 K134 E136 N137 D150 A171
Catalytic site (residue number reindexed from 1) D128 K130 E132 N133 D146 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
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Biological Process
External links
PDB RCSB:4d2t, PDBe:4d2t, PDBj:4d2t
PDBsum4d2t
PubMed25589925
UniProtQ14680|MELK_HUMAN Maternal embryonic leucine zipper kinase (Gene Name=MELK)

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