Structure of PDB 6q3y Chain A Binding Site BS02

Receptor Information
>6q3y Chain A (length=124) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKL
NLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKP
GDDIVLMAEALEKLFLQKINELPT
Ligand information
Ligand IDHG5
InChIInChI=1S/C30H38N6O2/c1-5-25-29(37)35(4)26-19-31-30(33-28(26)36(25)20-21-10-8-7-9-11-21)32-24-13-12-23(18-27(24)38-6-2)22-14-16-34(3)17-15-22/h7-13,18-19,22,25H,5-6,14-17,20H2,1-4H3,(H,31,32,33)/t25-/m1/s1
InChIKeyTWABWUVZWXSPTC-RUZDIDTESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC1C(=O)N(c2cnc(nc2N1Cc3ccccc3)Nc4ccc(cc4OCC)C5CCN(CC5)C)C
CACTVS 3.385CCOc1cc(ccc1Nc2ncc3N(C)C(=O)[CH](CC)N(Cc4ccccc4)c3n2)C5CCN(C)CC5
CACTVS 3.385CCOc1cc(ccc1Nc2ncc3N(C)C(=O)[C@@H](CC)N(Cc4ccccc4)c3n2)C5CCN(C)CC5
OpenEye OEToolkits 2.0.6CC[C@@H]1C(=O)N(c2cnc(nc2N1Cc3ccccc3)Nc4ccc(cc4OCC)C5CCN(CC5)C)C
FormulaC30 H38 N6 O2
Name(7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-(phenylmethyl)-7~{H}-pteridin-6-one
ChEMBLCHEMBL4469087
DrugBank
ZINC
PDB chain6q3y Chain B Residue 204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6q3y Designing Dual Inhibitors of Anaplastic Lymphoma Kinase (ALK) and Bromodomain-4 (BRD4) by Tuning Kinase Selectivity.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		H77 Q78 F79 L148 M149
Binding residue
(residue number reindexed from 1)		H35 Q36 F37 L106 M107
Annotation score1
Binding affinityMOAD: Kd=54nM
PDBbind-CN: -logKd/Ki=7.27,Kd=54nM
BindingDB: IC50=540nM,Kd=54nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6q3y, PDBe:6q3y, PDBj:6q3y
PDBsum6q3y
PubMed30789735
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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