Structure of PDB 5f32 Chain A Binding Site BS03

Receptor Information
>5f32 Chain A (length=342) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYD
DIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPR
YSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLV
EKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYS
VPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKV
TQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRM
VKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFL
Ligand information
Ligand ID5V7
InChIInChI=1S/C10H7N5OS/c11-10-15-6(3-17-10)8-7-5(1-2-12-8)9(16)14-4-13-7/h1-4H,(H2,11,15)(H,13,14,16)
InChIKeyJEHSMTZNFSEDBY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cnc(c2c1C(=O)NC=N2)c3csc(n3)N
CACTVS 3.385Nc1scc(n1)c2nccc3C(=O)NC=Nc23
FormulaC10 H7 N5 O S
Name8-(2-azanyl-1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one
ChEMBLCHEMBL3774798
DrugBank
ZINCZINC000263620595
PDB chain5f32 Chain A 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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PDB5f32 8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		Y132 Y177 F185 H188 E190 K206 W208 H276
Binding residue
(residue number reindexed from 1)		Y122 Y167 F175 H178 E180 K196 W198 H266
Annotation score1
Binding affinityMOAD: ic50=11.5uM
PDBbind-CN: -logKd/Ki=4.94,IC50=11.5uM
BindingDB: IC50=11500nM
Enzymatic activity
Catalytic site (original residue number in PDB) G170 Y177 H188 E190 H276 S288
Catalytic site (residue number reindexed from 1) G160 Y167 H178 E180 H266 S278
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:5f32, PDBe:5f32, PDBj:5f32
PDBsum5f32
PubMed26741168
UniProtO75164|KDM4A_HUMAN Lysine-specific demethylase 4A (Gene Name=KDM4A)

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