Structure of PDB 5a1l Chain B Binding Site BS02

Receptor Information

>5a1l Chain B (length=439) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DKLNPPTPSIYLENKRDAFFPPLHQFCTNPKNPVTVIRGLAGALKLDLGL
FSTKTLVEANNEHMVEVRTQLLQPADENWDPTGTKKIWRCESNRSHTTIA
KYAQYQASSFQESLREENEFKTIKFGTNIDLSDNKKWKLQLHELTKLPAF
ARVVSAGNLLTHVGHTILGMNTVQLYMKVPGSRTPGHQENNNFCSVNINI
GPGDCEWFVVPEDYWGVLNDFCEKNNLNFLMSSWWPNLEDLYEANVPVYR
FIQRPGDLVWINAGTVHWVQAVGWCNNIAWNVGPLTACQYKLAVERYEWN
KLKSVKSPVPMVHLSWNMARNIKVSDPKLFEMIKYCLLKILKQYQTLREA
LVAAGKEVIWHGRTNDEPAHYCSICEVEVFNLLFVTNESNTQKTYIVHCH
DCARKTSKSLENFVVLEQYKMEDLIQVYDQFTLALSLSS

Ligand information

Ligand ID

S2I

InChI

InChI=1S/C22H25N5O/c28-15-5-12-24-20-16-21(26-22(25-20)19-8-3-4-11-23-19)27-13-9-17-6-1-2-7-18(17)10-14-27/h1-4,6-8,11,16,28H,5,9-10,12-15H2,(H,24,25,26)

InChIKey

XLIJLZCIQJERJQ-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	OCCCNc1cc(nc(n1)c2ccccn2)N3CCc4ccccc4CC3
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)CCN(CC2)c3cc(nc(n3)c4ccccn4)NCCCO

Formula

C22 H25 N5 O

Name

3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propan-1-ol

PDB chain

5a1l Chain B Residue 2267 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	5a1l Crystal Structure of Jmjc Domain of Human Histone Demethylase Uty with S21056A
Resolution	2.0 Å
Binding residue (original residue number in PDB)	R869 S893 T954 Y1003 K1005 T1011 P1012 H1014 E1016 N1017 N1024 N1104
Binding residue (residue number reindexed from 1)	R68 S92 T127 Y176 K178 T184 P185 H187 E189 N190 N197 N277
Annotation score	1

Enzymatic activity

Enzyme Commision number

1.14.11.68: [histone H3]-trimethyl-L-lysine(27) demethylase.

External links

PDB	RCSB:5a1l, PDBe:5a1l, PDBj:5a1l
PDBsum	5a1l
PubMed
UniProt	O14607\|UTY_HUMAN Histone demethylase UTY (Gene Name=UTY)

[Back to BioLiP]