Structure of PDB 4d2w Chain D Binding Site BS01

Receptor Information
>4d2w Chain D (length=326) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKDYDELLKYYELHETIGTGGFAKVKLACHILTGEMVAIKIMDKNTLGSD
LPRIKTEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIIS
QDRLSEEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLID
FGLCAKPKGNKCGALAYAAPELIQGKSYLGSEADVWSMGILLYVLMCGFL
PFDDDTAAALVAKIMRGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNL
LNHPWIMQDYNYPVEWQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISL
WQYDHLTATYLLLLAKKARGKPVRLR
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 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

[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]
PDB4d2w Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase
Resolution1.92 Å
Binding residue
(original residue number in PDB)		T16 I17
Binding residue
(residue number reindexed from 1)		T16 I17
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.51,IC50=31uM
BindingDB: 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 A164
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:4d2w, PDBe:4d2w, PDBj:4d2w
PDBsum4d2w
PubMed25589925
UniProtQ14680|MELK_HUMAN Maternal embryonic leucine zipper kinase (Gene Name=MELK)

[Back to BioLiP]