Structure of PDB 4d2v Chain B Binding Site BS01

Receptor Information
>4d2v Chain B (length=322) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDYDELLKYYELHETIGTGGFAKVKLACHILTGEMVAIKIMDKNTLGSDL
PRIKTEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQ
DRLSEEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDF
GLCAKPKGNKDCGALAYAAPELIQGGSEADVWSMGILLYVLMCGFLPFDD
DTAAALVAKIMRGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHP
WIMQDYNYPVEWQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYD
HLTATYLLLLAKKARGKPVRLR
Ligand information
Ligand ID45R
InChIInChI=1S/C21H22N4O2/c1-27-20-11-15(17-12-23-24-13-17)3-5-19(20)21(26)25-18-4-2-14-6-8-22-9-7-16(14)10-18/h2-5,10-13,22H,6-9H2,1H3,(H,23,24)(H,25,26)/p+1
InChIKeyGMZCYCKIXQZORP-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc(ccc1C(=O)Nc2ccc3c(c2)CC[NH2+]CC3)c4c[nH]nc4
CACTVS 3.385COc1cc(ccc1C(=O)Nc2ccc3CC[NH2+]CCc3c2)c4c[nH]nc4
ACDLabs 12.01O=C(c2c(OC)cc(c1cnnc1)cc2)Nc3cc4c(cc3)CC[NH2+]CC4
FormulaC21 H23 N4 O2
Name7-{[2-methoxy-4-(1H-pyrazol-4-yl)benzoyl]amino}-2,3,4,5-tetrahydro-1H-3-benzazepinium
ChEMBL
DrugBank
ZINC
PDB chain4d2v Chain B 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]
PDB4d2v Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase
Resolution2.45 Å
Binding residue
(original residue number in PDB)		I17 L27 K40 E57 L86 C89 P90 I149 D150
Binding residue
(residue number reindexed from 1)		I16 L26 K39 E56 L85 C88 P89 I148 D149
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.43,IC50=0.037uM
Enzymatic activity
Catalytic site (original residue number in PDB) D132 K134 E136 N137 D150 A171
Catalytic site (residue number reindexed from 1) D131 K133 E135 N136 D149 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:4d2v, PDBe:4d2v, PDBj:4d2v
PDBsum4d2v
PubMed25589925
UniProtQ14680|MELK_HUMAN Maternal embryonic leucine zipper kinase (Gene Name=MELK)

[Back to BioLiP]