Structure of PDB 6cg2 Chain A Binding Site BS02

Receptor Information
>6cg2 Chain A (length=345) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPR
ASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKY
CTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTI
LDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPK
SWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIP
FDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLC
SCRVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFL
Ligand information
Ligand IDQC2
InChIInChI=1S/C15H11N3O3/c19-12-3-1-2-10(8-12)13-5-7-17-18(13)14-9-11(15(20)21)4-6-16-14/h1-9,19H,(H,20,21)
InChIKeyQVSDPEWGBYKEDU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1cccc(c1)c2ccnn2c3cc(ccn3)C(O)=O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)O)c2ccnn2c3cc(ccn3)C(=O)O
ACDLabs 12.01O=C(O)c1ccnc(c1)n2nccc2c3cc(O)ccc3
FormulaC15 H11 N3 O3
Name2-[5-(3-hydroxyphenyl)-1H-pyrazol-1-yl]pyridine-4-carboxylic acid
ChEMBLCHEMBL4228384
DrugBank
ZINC
PDB chain6cg2 Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6cg2 Structure-based design and discovery of potent and selective KDM5 inhibitors.
Resolution2.34 Å
Binding residue
(original residue number in PDB)		Y132 D135 Y177 F185 H188 E190 K206 W208 K241 H276
Binding residue
(residue number reindexed from 1)		Y126 D129 Y171 F179 H182 E184 K200 W202 K235 H270
Annotation score1
Binding affinityBindingDB: IC50=550nM
Enzymatic activity
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:6cg2, PDBe:6cg2, PDBj:6cg2
PDBsum6cg2
PubMed29627262
UniProtO75164|KDM4A_HUMAN Lysine-specific demethylase 4A (Gene Name=KDM4A)

[Back to BioLiP]