Structure of PDB 3omu Chain B Binding Site BS01

Receptor Information
>3omu Chain B (length=199) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTETFAFQAEINQLMSLIINTFYSNKEIFLRELISNSSDACDKIRYQSLT
NQSVLGDHLRIRVIPDRVNKTLTVEDSGIGMTKADLVNNLGTIARSGTKS
FMEALEAGGDMSMIGQFGVGFYSAYLVADRVTVVSKNNEDDAYTWESGTF
TVTSTPDCDLKRGTRIVLHLKEDQQEYLEERRLKDLIKKHSIGYDIELM
Ligand information
Ligand IDIBD
InChIInChI=1S/C21H25Cl2N5O2S/c1-4-25-19(29)17-10-13-18(26-21(24)27-20(13)31-17)12-9-16(15(23)11-14(12)22)30-8-7-28(5-2)6-3/h9-11H,4-8H2,1-3H3,(H,25,29)(H2,24,26,27)
InChIKeyKQRDVNUCOWRFLN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc3c(OCCN(CC)CC)cc(c1nc(nc2sc(cc12)C(=O)NCC)N)c(Cl)c3
OpenEye OEToolkits 1.7.0CCNC(=O)c1cc2c(nc(nc2s1)N)c3cc(c(cc3Cl)Cl)OCCN(CC)CC
CACTVS 3.370CCNC(=O)c1sc2nc(N)nc(c3cc(OCCN(CC)CC)c(Cl)cc3Cl)c2c1
FormulaC21 H25 Cl2 N5 O2 S
Name2-amino-4-{2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl}-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
ChEMBLCHEMBL549749
DrugBank
ZINCZINC000037246111
PDB chain3omu Chain A Residue 215 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3omu Exploring the Trypanosoma brucei Hsp83 potential as a target for structure guided drug design.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		Q119 F120 G121
Binding residue
(residue number reindexed from 1)		Q116 F117 G118
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0051082 unfolded protein binding
GO:0140662 ATP-dependent protein folding chaperone
Biological Process
GO:0006457 protein folding

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Molecular Function
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Biological Process
External links
PDB RCSB:3omu, PDBe:3omu, PDBj:3omu
PDBsum3omu
PubMed24147171
UniProtQ389P1

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