Structure of PDB 6q3z Chain A Binding Site BS01

Receptor Information
>6q3z 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]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELP
Ligand information
Ligand IDHG8
InChIInChI=1S/C29H38N6O2S/c1-6-24-28(36)34(5)25-16-30-29(32-27(25)35(24)17-22-14-19(3)18-38-22)31-23-9-8-21(15-26(23)37-7-2)20-10-12-33(4)13-11-20/h8-9,14-16,18,20,24H,6-7,10-13,17H2,1-5H3,(H,30,31,32)/t24-/m1/s1
InChIKeyRKWOVOVDWBRGQO-XMMPIXPASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC1C(=O)N(c2cnc(nc2N1Cc3cc(cs3)C)Nc4ccc(cc4OCC)C5CCN(CC5)C)C
CACTVS 3.385CCOc1cc(ccc1Nc2ncc3N(C)C(=O)[C@@H](CC)N(Cc4scc(C)c4)c3n2)C5CCN(C)CC5
OpenEye OEToolkits 2.0.6CC[C@@H]1C(=O)N(c2cnc(nc2N1Cc3cc(cs3)C)Nc4ccc(cc4OCC)C5CCN(CC5)C)C
CACTVS 3.385CCOc1cc(ccc1Nc2ncc3N(C)C(=O)[CH](CC)N(Cc4scc(C)c4)c3n2)C5CCN(C)CC5
FormulaC29 H38 N6 O2 S
Name(7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7~{H}-pteridin-6-one
ChEMBLCHEMBL4449858
DrugBank
ZINC
PDB chain6q3z Chain A Residue 201 [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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PDB6q3z Designing Dual Inhibitors of Anaplastic Lymphoma Kinase (ALK) and Bromodomain-4 (BRD4) by Tuning Kinase Selectivity.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		W81 P82 Q85 V87 L92 Y97 D145 I146
Binding residue
(residue number reindexed from 1)		W40 P41 Q44 V46 L51 Y56 D104 I105
Annotation score1
Binding affinityMOAD: Kd=44nM
PDBbind-CN: -logKd/Ki=7.36,Kd=44nM
BindingDB: Kd=44nM,IC50=260nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6q3z, PDBe:6q3z, PDBj:6q3z
PDBsum6q3z
PubMed30789735
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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