Structure of PDB 3peh Chain A Binding Site BS01

Receptor Information
>3peh Chain A (length=261) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESMESHQYQTEVTRLMDIIVNSLYTQKEVFLRELISNAADALEKIRFLSL
SDESVLGEEKKLEIRISANKEKNILSITDTGIGMTKVDLINNLGTIAKSG
TSNFLEAISKSGGDMSLIGQFGVGFYSAFLVADKVIVYTKNNDDEQYIWE
STADAKFTIYKDPRGATLKRGTRISLHLKEDATNLLNDKKLMDLISKYSQ
FIQFPIYLLHENVYTEEVLADIAKDMVNDPNYDSVKVEETDDPNKKTRTV
EKKVKKWTLMN
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 chain3peh Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3peh Crystal Structure of the N-terminal domain of an HSP90 from Plasmodium Falciparum, PFL1070c in the presence of a thienopyrimidine derivative
Resolution2.75 Å
Binding residue
(original residue number in PDB)		A110 I151 G152 M153 D157 N161 I165 F194
Binding residue
(residue number reindexed from 1)		A41 I82 G83 M84 D88 N92 I96 F125
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:3peh, PDBe:3peh, PDBj:3peh
PDBsum3peh
PubMed
UniProtQ8I0V4

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