Structure of PDB 4uf0 Chain A Binding Site BS02

Receptor Information

>4uf0 Chain A (length=442) Species: 9606 (Homo sapiens)

KDKLNPPTPSIYLENKRDAFFPPLHQFCTNPKNPVTVIRGLAGALKLDLG
LFSTKTLVEANNEHMVEVRTQLLQPADENWDPTGTKKIWRCESNRSHTTI
AKYAQYQASSFQESLREENEKGPFKTIKFGTNIDLSDNKKWKLQLHELTK
LPAFARVVSAGNLLTHVGHTILGMNTVQLYMKVPGSRTPGHQENNNFCSV
NINIGPGDCEWFVVPEDYWGVLNDFCEKNNLNFLMSSWWPNLEDLYEANV
PVYRFIQRPGDLVWINAGTVHWVQAVGWCNNIAWNVGPLTACQYKLAVER
YEWNKLKSVKSPVPMVHLSWNMARNIKVSDPKLFEMIKYCLLKILKQYQT
LREALVAAGKEVIWHGRTNEEPAHYCSICEVEVFNLLFVTNESNTQKTYI
VHCHDCARKTSKSLENFVVLEQYKMEDLIQVYDQFTLALSLS

Ligand information

• Ligand ID: MMK
• InChI: InChI=1S/C15H22N4O3/c1-4-19(8-7-18(2)3)14(20)11-16-10-13-9-12(15(21)22)5-6-17-13/h5-9,16H,4,10-11H2,1-3H3,(H,21,22)/b8-7+
• InChIKey: RTKGUAPXWDCFNW-BQYQJAHWSA-N
• SMILES:
  CACTVS 3.385: CCN(C=CN(C)C)C(=O)CNCc1cc(ccn1)C(O)=O
  CACTVS 3.385: CCN(\C=C\N(C)C)C(=O)CNCc1cc(ccn1)C(O)=O
  OpenEye OEToolkits 1.7.6: CCN(/C=C/N(C)C)C(=O)CNCc1cc(ccn1)C(=O)O
  OpenEye OEToolkits 1.7.6: CCN(C=CN(C)C)C(=O)CNCc1cc(ccn1)C(=O)O
  ACDLabs 12.01: O=C(O)c1ccnc(c1)CNCC(=O)N(\C=C\N(C)C)CC
• Formula: C15 H22 N4 O3
• Name: 2-{[(2-{[(E)-2-(dimethylamino)ethenyl](ethyl)amino}-2-oxoethyl)amino]methyl}pyridine-4-carboxylic acid
• ZINC: ZINC000263620993
• PDB chain: 4uf0 Chain A Residue 2268

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4uf0 Structural Analysis of Human Kdm5B Guides Histone Demethylase Inhibitor Development.
• Resolution: 1.78 Å
• Binding residue (original residue number in PDB): K1084 T1090 H1093 E1095 N1103 W1113 V1175
• Binding residue (residue number reindexed from 1): K182 T188 H191 E193 N201 W211 V273
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.14.11.68: [histone H3]-trimethyl-L-lysine(27) demethylase.

External links

• PDB: RCSB:4uf0, PDBe:4uf0, PDBj:4uf0
• PDBsum: 4uf0
• PubMed: 27214403
• UniProt: O14607|UTY_HUMAN Histone demethylase UTY (Gene Name=UTY)