Structure of PDB 6hmp Chain B Binding Site BS01

Receptor Information
>6hmp Chain B (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELRVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVHPQLHIES
KIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLK
TVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLA
KKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVL
MYFNLGSLPWQRISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPD
YSYLRQLFRNLFHRQGFSYDYVFDWNML
Ligand information
Ligand IDGEW
InChIInChI=1S/C32H28F2N6O3/c1-40-31(30(20-4-7-23(33)8-5-20)37-32(40)39-38-25-11-9-24(34)10-12-25)22-16-17-35-28(19-22)36-29(41)15-6-21-18-26(42-2)13-14-27(21)43-3/h4-5,7-14,16-19H,6,15H2,1-3H3,(H,35,36,41)/b39-38+
InChIKeyBBDJOFZXYVEURD-YMZYAJTMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3n(C)c(N=Nc4ccc(F)cc4)nc3c5ccc(F)cc5)c1
OpenEye OEToolkits 2.0.6Cn1c(c(nc1/N=N/c2ccc(cc2)F)c3ccc(cc3)F)c4ccnc(c4)NC(=O)CCc5cc(ccc5OC)OC
OpenEye OEToolkits 2.0.6Cn1c(c(nc1N=Nc2ccc(cc2)F)c3ccc(cc3)F)c4ccnc(c4)NC(=O)CCc5cc(ccc5OC)OC
FormulaC32 H28 F2 N6 O3
Name3-(2,5-dimethoxyphenyl)-~{N}-[4-[5-(4-fluorophenyl)-2-[(~{E})-(4-fluorophenyl)diazenyl]-3-methyl-imidazol-4-yl]pyridin-2-yl]propanamide
ChEMBL
DrugBank
ZINC
PDB chain6hmp Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hmp 2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach.
Resolution2.039 Å
Binding residue
(original residue number in PDB)		R13 S17 G18 I23 A36 K38 M80 M82 L85 G86 P87 K130 D132 L135 I148
Binding residue
(residue number reindexed from 1)		R13 S17 G18 I23 A36 K38 M77 M79 L82 G83 P84 K127 D129 L132 I145
Annotation score1
Binding affinityMOAD: ic50=218nM
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
2.7.11.26: [tau protein] kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:6hmp, PDBe:6hmp, PDBj:6hmp
PDBsum6hmp
PubMed30924488
UniProtP48730|KC1D_HUMAN Casein kinase I isoform delta (Gene Name=CSNK1D)

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