Structure of PDB 4lys Chain A Binding Site BS01

Receptor Information

>4lys Chain A (length=124) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKL
NLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKP
GDDIVLMAEALEKLFLQKINELPT

Ligand information

Ligand ID

2SJ

InChI

InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13-6-8-16(24)17(25)10-14(13)15/h6,8-10,15H,5,7H2,1-4H3,(H,22,23)(H,24,25)/t15-/m0/s1

InChIKey

PRGILOMAMBLWNG-HNNXBMFYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(=O)N[C@H]1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)O)OC)OC)OC
CACTVS 3.385	COc1cc2CC[CH](NC(C)=O)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)O
OpenEye OEToolkits 1.7.6	CC(=O)NC1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)O)OC)OC)OC
ACDLabs 12.01	O=C3C=C2C(c1c(cc(OC)c(OC)c1OC)CCC2NC(=O)C)=CC=C3O
CACTVS 3.385	COc1cc2CC[C@H](NC(C)=O)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)O

Formula

C21 H23 N O6

Name

N-[(7S)-10-hydroxy-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide;
Colchiceine

PDB chain

4lys Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4lys 4-Acyl pyrroles: mimicking acetylated lysines in histone code reading.
Resolution	1.83 Å
Binding residue (original residue number in PDB)	W81 P82 F83 L92 N140 I146
Binding residue (residue number reindexed from 1)	W39 P40 F41 L50 N98 I104
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=4.34,Kd=46uM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4lys, PDBe:4lys, PDBj:4lys
PDBsum	4lys
PubMed	24272870
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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