Structure of PDB 4pkl Chain A Binding Site BS01

Receptor Information

>4pkl Chain A (length=110) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GPHMSFNKNGCLVFVSRLWDLDKLGMFHHPVSAEELPDYHTVIKRPVDLS
SIRDGIEKGTYATDVDVQNDVARMITNALEYNAKGSTWYQEAMSFRKTYL
DLARQSGLVV

Ligand information

Ligand ID

1GH

InChI

InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1

InChIKey

VUVUVNZRUGEAHB-CYBMUJFWSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1c(c(on1)C)c2cc3c(cc2OC)c4c(cn3)NC(=O)N4C(C)c5ccccn5
OpenEye OEToolkits 1.9.2	Cc1c(c(on1)C)c2cc3c(cc2OC)c4c(cn3)NC(=O)N4[C@H](C)c5ccccn5
CACTVS 3.385	COc1cc2c(cc1c3c(C)onc3C)ncc4NC(=O)N([C@H](C)c5ccccn5)c24
CACTVS 3.385	COc1cc2c(cc1c3c(C)onc3C)ncc4NC(=O)N([CH](C)c5ccccn5)c24
ACDLabs 12.01	O=C3Nc2cnc1cc(c(OC)cc1c2N3C(c4ncccc4)C)c5c(onc5C)C

Formula

C23 H21 N5 O3

Name

7-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-8-METHOXY-1-[(1R)-1-(PYRIDIN-2-YL)ETHYL]-1H,2H,3H-IMIDAZO[4,5-C]QUINOLIN-2-ONE

PDB chain

4pkl Chain A Residue 201 [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	4pkl Bromodomain Proteins Contribute to Maintenance of Bloodstream Form Stage Identity in the African Trypanosome.
Resolution	1.251 Å
Binding residue (original residue number in PDB)	L28 M30 E39 L40 N86 W92
Binding residue (residue number reindexed from 1)	L24 M26 E35 L36 N82 W88
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4pkl, PDBe:4pkl, PDBj:4pkl
PDBsum	4pkl
PubMed	26646171
UniProt	Q38AM1

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