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BioLiP

Structure of PDB 6h4y Chain D Binding Site BS03

Receptor Information
>6h4y Chain D (length=339) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASY
DDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTP
RYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDL
VEKESGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPE
HGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEA
GEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRDMVKI
SMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFL
Ligand information
Ligand IDFO8
InChIInChI=1S/C29H35N7O2/c37-29-26-5-10-30-28(27(26)31-21-32-29)36-20-23(19-33-36)7-12-34-13-8-25(9-14-34)24-3-1-22(2-4-24)6-11-35-15-17-38-18-16-35/h1-5,10,19-21,25H,6-9,11-18H2,(H,31,32,37)
InChIKeyNLYFSJWBMSCWSU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1CCN2CCOCC2)C3CCN(CC3)CCc4cnn(c4)c5c6c(ccn5)C(=O)NC=N6
CACTVS 3.385O=C1NC=Nc2c(nccc12)n3cc(CCN4CCC(CC4)c5ccc(CCN6CCOCC6)cc5)cn3
FormulaC29 H35 N7 O2
Name8-[4-[2-[4-[4-(2-morpholin-4-ylethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
ChEMBLCHEMBL4466130
DrugBank
ZINC
PDB chain6h4y Chain D Residue 403 [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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PDB6h4y C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Resolution2.38 Å
Binding residue
(original residue number in PDB)		Y132 Y175 Y177 F185 H188 E190 K206 W208 K241 H276
Binding residue
(residue number reindexed from 1)		Y123 Y161 Y163 F171 H174 E176 K192 W194 K227 H262
Annotation score1
Binding affinityMOAD: ic50=0.077uM
BindingDB: IC50=77nM
Enzymatic activity
Catalytic site (original residue number in PDB) G170 Y177 H188 E190 H276 S288
Catalytic site (residue number reindexed from 1) G156 Y163 H174 E176 H262 S274
Enzyme Commision number 1.14.11.66: [histone H3]-trimethyl-L-lysine(9) demethylase.
1.14.11.69: [histone H3]-trimethyl-L-lysine(36) demethylase.
External links
PDB RCSB:6h4y, PDBe:6h4y, PDBj:6h4y
PDBsum6h4y
PubMed31158747
UniProtO75164|KDM4A_HUMAN Lysine-specific demethylase 4A (Gene Name=KDM4A)

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