Structure of PDB 4d2w Chain B Binding Site BS01

Receptor Information
>4d2w Chain B (length=323) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKDYDELLKYYELHETIGTGGFAKVKLACHILTGEMVAIKIMDKNTLGSD
LPRIKTEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIIS
QDRLSEEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLID
FGLCAKPKGNKDCGALAYAAPELIQGGSEADVWSMGILLYVLMCGFLPFD
DDTAAALVAKIMRGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNH
PWIMQDYNYPVEWQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQY
DHLTATYLLLLAKKARGKPVRLR
Ligand information
Ligand IDNF5
InChIInChI=1S/C17H17BrN2O/c18-15-4-1-13(2-5-15)17(21)20-16-6-3-12-7-9-19-10-8-14(12)11-16/h1-6,11,19H,7-10H2,(H,20,21)
InChIKeyYMOUEQZHQYODQT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Brc1ccc(cc1)C(=O)Nc2ccc3CCNCCc3c2
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)Nc2ccc3c(c2)CCNCC3)Br
ACDLabs 12.01Brc1ccc(cc1)C(=O)Nc2cc3c(cc2)CCNCC3
FormulaC17 H17 Br N2 O
Name4-bromo-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide
ChEMBLCHEMBL3355057
DrugBank
ZINCZINC000213028927
PDB chain4d2w Chain B Residue 1334 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4d2w Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase
Resolution1.92 Å
Binding residue
(original residue number in PDB)		I17 A38 Y88 C89 P90
Binding residue
(residue number reindexed from 1)		I17 A38 Y88 C89 P90
Annotation score1
Binding affinityBindingDB: IC50=31000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D132 K134 E136 N137 D150 A171
Catalytic site (residue number reindexed from 1) D132 K134 E136 N137 D150 A165
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4d2w, PDBe:4d2w, PDBj:4d2w
PDBsum4d2w
PubMed25589925
UniProtQ14680|MELK_HUMAN Maternal embryonic leucine zipper kinase (Gene Name=MELK)

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