Structure of PDB 5a7q Chain B Binding Site BS03

Receptor Information
>5a7q Chain B (length=346) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRAS
YDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCT
PRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILD
LVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSW
YSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFD
KVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSC
RKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFL
Ligand information
Ligand IDKCH
InChIInChI=1S/C12H10N2O3/c13-8-1-2-11(15)9(6-8)10-5-7(12(16)17)3-4-14-10/h1-6,15H,13H2,(H,16,17)
InChIKeyBJCZMMOGTXVENP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ccc(O)c(c1)c2cc(ccn2)C(O)=O
OpenEye OEToolkits 1.7.6c1cc(c(cc1N)c2cc(ccn2)C(=O)O)O
FormulaC12 H10 N2 O3
Name2-(5-azanyl-2-oxidanyl-phenyl)pyridine-4-carboxylic acid
ChEMBLCHEMBL3775869
DrugBank
ZINCZINC000263620269
PDB chain5a7q Chain B Residue 1357 [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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PDB5a7q Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y132 F185 H188 E190 K206 W208 K241 H276
Binding residue
(residue number reindexed from 1)		Y124 F177 H180 E182 K198 W200 K233 H268
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G170 Y177 H188 E190 H276 S288
Catalytic site (residue number reindexed from 1) G162 Y169 H180 E182 H268 S280
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:5a7q, PDBe:5a7q, PDBj:5a7q
PDBsum5a7q
PubMed26699912
UniProtO75164|KDM4A_HUMAN Lysine-specific demethylase 4A (Gene Name=KDM4A)

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