Structure of PDB 3u78 Chain A Binding Site BS02

Receptor Information
>3u78 Chain A (length=366) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVQAGTRTFIKELRSRVFPSADEIIIKMHGSQLTQRYLEKHGFDVPIMVP
KLDDLGLRLPSPTFSVMDVERYVGGDKVIDVIDVARQADSKMTLHNYVKY
FMNPNRPKVLNVISLEFSDTKMSELVEVPDIAKKLSWVENYWPDDSVFPK
PFVQKYCLMGVQDSYTDFHIDFGGTSVWYHVLWGEKIFYLIKPTDENLAR
YESWSSSVTQSEVFFGDKVDKCYKCVVKQGHTLFVPTGWIHAVLTSQDCM
AFGGNFLHNLNIGMQLRCYEMEKRLKTPDLFKFPFFEAICWFVAKNLLET
LKELREDGFQPQTYLVQGVKALHTALKLWMKKELVSEHAFEIPDNVRPGH
LIKELSKVIRAIEEEN
Ligand information
Ligand IDE67
InChIInChI=1S/C31H47N7O2/c1-37(2)17-10-16-33-31-35-27-22-29(40-20-9-5-8-15-32)28(39-3)21-26(27)30(36-31)34-25-13-18-38(19-14-25)23-24-11-6-4-7-12-24/h4,6-7,11-12,21-22,25H,5,8-10,13-20,23,32H2,1-3H3,(H2,33,34,35,36)
InChIKeyKJNBMUDJPFXUTG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1cc2c(NC3CCN(CC3)Cc4ccccc4)nc(NCCCN(C)C)nc2cc1OCCCCCN
ACDLabs 12.01O(c4cc1c(nc(nc1NC3CCN(Cc2ccccc2)CC3)NCCCN(C)C)cc4OCCCCCN)C
OpenEye OEToolkits 1.7.0CN(C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)Cc4ccccc4)OC)OCCCCCN
FormulaC31 H47 N7 O2
Name7-[(5-aminopentyl)oxy]-N~4~-(1-benzylpiperidin-4-yl)-N~2~-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine
ChEMBL
DrugBank
ZINCZINC000058633450
PDB chain3u78 Chain A Residue 707 [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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PDB3u78 An Analog of BIX-01294 Selectively Inhibits a Family of Histone H3 Lysine 9 Jumonji Demethylases.
Resolution2.689 Å
Binding residue
(original residue number in PDB)		Q200 T279 H282 D284 F285 P391 D392
Binding residue
(residue number reindexed from 1)		Q87 T166 H169 D171 F172 P278 D279
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.60,Ki=2.5uM
Enzymatic activity
Enzyme Commision number 1.14.11.65: [histone H3]-dimethyl-L-lysine(9) demethylase.
External links
PDB RCSB:3u78, PDBe:3u78, PDBj:3u78
PDBsum3u78
PubMed22227394
UniProtQ6ZMT4|KDM7A_HUMAN Lysine-specific demethylase 7A (Gene Name=KDM7A)

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