Structure of PDB 5a83 Chain A Binding Site BS01

Receptor Information
>5a83 Chain A (length=130) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYVTVIKQP
MDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRA
CALRDTAYAIIKEELDEDFEQLCEEIQESR
Ligand information
Ligand IDYD3
InChIInChI=1S/C27H34N4O4S/c1-17-11-20(14-29-13-17)21-3-4-24(26-22(21)12-18(2)27(32)31-26)30-23-5-8-28-15-25(23)35-16-19-6-9-36(33,34)10-7-19/h3-4,11-14,19,23,25,28,30H,5-10,15-16H2,1-2H3,(H,31,32)/t23-,25-/m1/s1
InChIKeyKXXIBIBXJMYWNL-ILBGXUMGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(cnc1)c2ccc(c3c2C=C(C(=O)N3)C)N[C@@H]4CCNC[C@H]4OCC5CCS(=O)(=O)CC5
CACTVS 3.385Cc1cncc(c1)c2ccc(N[C@@H]3CCNC[C@H]3OCC4CC[S](=O)(=O)CC4)c5NC(=O)C(=Cc25)C
OpenEye OEToolkits 1.7.6Cc1cc(cnc1)c2ccc(c3c2C=C(C(=O)N3)C)NC4CCNCC4OCC5CCS(=O)(=O)CC5
CACTVS 3.385Cc1cncc(c1)c2ccc(N[CH]3CCNC[CH]3OCC4CC[S](=O)(=O)CC4)c5NC(=O)C(=Cc25)C
FormulaC27 H34 N4 O4 S
Name8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1H-quinolin-2-one
ChEMBLCHEMBL3590405
DrugBank
ZINCZINC000263620682
PDB chain5a83 Chain A Residue 1112 [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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PDB5a83 Structure-Based Optimization of Naphthyridones Into Potent Atad2 Bromodomain Inhibitors.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		V1008 V1013 D1014 E1017 V1018 N1064 G1070 D1071 I1074 R1077
Binding residue
(residue number reindexed from 1)		V30 V35 D36 E39 V40 N86 G92 D93 I96 R99
Annotation score1
Binding affinityMOAD: ic50=0.158uM
PDBbind-CN: -logKd/Ki=6.80,IC50=0.158uM
BindingDB: IC50=158nM,Kd=60nM
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:5a83, PDBe:5a83, PDBj:5a83
PDBsum5a83
PubMed26230603
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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