Structure of PDB 4gd4 Chain A Binding Site BS02

Receptor Information
>4gd4 Chain A (length=350) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SETLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWK
PRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSD
KYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLR
TILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGE
PKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYG
IPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAV
LCSCRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFL
Ligand information
Ligand ID0WS
InChIInChI=1S/C9H7N3O2/c13-9(14)6-1-3-10-8(5-6)7-2-4-11-12-7/h1-5H,(H,11,12)(H,13,14)
InChIKeyNTNYOLXCVCDWFY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c[nH]nc1c2cc(ccn2)C(=O)O
CACTVS 3.370OC(=O)c1ccnc(c1)c2cc[nH]n2
ACDLabs 12.01O=C(O)c2ccnc(c1nncc1)c2
FormulaC9 H7 N3 O2
Name2-(1H-pyrazol-3-yl)pyridine-4-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000082391106
PDB chain4gd4 Chain A Residue 504 [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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PDB4gd4 Crystal Structure of JMJD2A Complexed with Inhibitor
Resolution2.33 Å
Binding residue
(original residue number in PDB)		Y132 Y177 F185 H188 E190 K206 W208 K241
Binding residue
(residue number reindexed from 1)		Y128 Y173 F181 H184 E186 K202 W204 K237
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G170 Y177 H188 E190 H276 S288
Catalytic site (residue number reindexed from 1) G166 Y173 H184 E186 H272 S284
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:4gd4, PDBe:4gd4, PDBj:4gd4
PDBsum4gd4
PubMed
UniProtO75164|KDM4A_HUMAN Lysine-specific demethylase 4A (Gene Name=KDM4A)

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