Structure of PDB 6cg1 Chain B Binding Site BS02

Receptor Information
>6cg1 Chain B (length=347) 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
LCSCRVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFL
Ligand information
Ligand IDQC1
InChIInChI=1S/C13H11FN2O2/c14-10-3-1-9(2-4-10)7-16-12-8-15-6-5-11(12)13(17)18/h1-6,8,16H,7H2,(H,17,18)
InChIKeyLEJXPLDUYCZSQX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1CNc2cnccc2C(=O)O)F
ACDLabs 12.01Fc1ccc(cc1)CNc2c(C(O)=O)ccnc2
CACTVS 3.385OC(=O)c1ccncc1NCc2ccc(F)cc2
FormulaC13 H11 F N2 O2
Name3-{[(4-fluorophenyl)methyl]amino}pyridine-4-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain6cg1 Chain B Residue 503 [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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PDB6cg1 Structure-based design and discovery of potent and selective KDM5 inhibitors.
Resolution2.16 Å
Binding residue
(original residue number in PDB)		Y132 A134 D135 F185 H188 K206 W208 H276
Binding residue
(residue number reindexed from 1)		Y128 A130 D131 F181 H184 K202 W204 H272
Annotation score1
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:6cg1, PDBe:6cg1, PDBj:6cg1
PDBsum6cg1
PubMed29627262
UniProtO75164|KDM4A_HUMAN Lysine-specific demethylase 4A (Gene Name=KDM4A)

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