Structure of PDB 3omu Chain B Binding Site BS02

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 B 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)		A41 I82 G83 M84 D88 N92 L93 G121 F124
Binding residue
(residue number reindexed from 1)		A40 I79 G80 M81 D85 N89 L90 G118 F121
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

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

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