Structure of PDB 4ask Chain A Binding Site BS02

Receptor Information
>4ask Chain A (length=428) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PREKLNPPTPSIYLESKRDAFSPVLLQFCTDPRNPITVIRGLAGSLRLNL
GLFSTKTLVEASGEHTVEVRTQVQQPSDENWDLTGTRQIWPCESSRSHTT
IAKYAQYQASSFQESLHHIIKFGTNIDLSDAKRWKPQLQELLKLPAFMRV
TSTGNMLSHVGHTILGMNTVQLYMKVPGSRTPGHQENNNFCSVNINIGPG
DCEWFAVHEHYWETISAFCDRHGVDYLTGSWWPILDDLYASNIPVYRFVQ
RPGDLVWINAGTVHWVQATGWCNNIAWNVGPLTAYQYQLALERYEWNEVK
NVKSIVPMIHVSWNVARTVKISDPDLFKMIKFCLLQSMKHCQVQRESLVR
AGKKIAYQGRVKDEPAYYCNECDVEVFNILFVTSENTYLVHCEGCARRRS
AGLQGVVVLEQYRTEELAQAYDAFTLAP
Ligand information
Ligand IDK0I
InChIInChI=1S/C22H23N5O2/c28-21(29)8-12-24-19-15-20(26-22(25-19)18-7-3-4-11-23-18)27-13-9-16-5-1-2-6-17(16)10-14-27/h1-7,11,15H,8-10,12-14H2,(H,28,29)(H,24,25,26)
InChIKeyAVZCPICCWKMZDT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)CCNc1cc(nc(n1)c2ccccn2)N3CCc4ccccc4CC3
OpenEye OEToolkits 1.7.6c1ccc2c(c1)CCN(CC2)c3cc(nc(n3)c4ccccn4)NCCC(=O)O
ACDLabs 12.01O=C(O)CCNc2nc(c1ncccc1)nc(c2)N3CCc4c(CC3)cccc4
FormulaC22 H23 N5 O2
Name3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid;
3-((6-(4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic acid
ChEMBLCHEMBL3188597
DrugBank
ZINCZINC000095616592
PDB chain4ask Chain A Residue 2639 [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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PDB4ask A Selective Jumonji H3K27 Demethylase Inhibitor Modulates the Proinflammatory Macrophage Response
Resolution1.86 Å
Binding residue
(original residue number in PDB)		R1246 T1330 N1331 Y1379 K1381 T1387 P1388 H1390 E1392 N1393 N1400 N1480
Binding residue
(residue number reindexed from 1)		R70 T124 N125 Y173 K175 T181 P182 H184 E186 N187 N194 N274
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.22,IC50=60nM
BindingDB: IC50=16nM
Enzymatic activity
Enzyme Commision number 1.14.11.68: [histone H3]-trimethyl-L-lysine(27) demethylase.
External links
PDB RCSB:4ask, PDBe:4ask, PDBj:4ask
PDBsum4ask
PubMed22842901
UniProtO15054|KDM6B_HUMAN Lysine-specific demethylase 6B (Gene Name=KDM6B)

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