Structure of PDB 8r3q Chain D Binding Site BS02

Receptor Information
>8r3q Chain D (length=676) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNIMDNEIDTKCINEIRMLSAELPLEAKSGHQGAPIGCAPIAHILWSYVM
NYYNEDTKWINRDRFILSNGHASALLYTMLYLTEQGLSMEDLKSFRQFGS
LTPGHPENHITKGVEVTTGPLGQGASNAVGMAIAAHNLADKYNTEEHKIF
DNYVYAICGDGCMQEGVFCEAASLAGHLGLGRLILLYDDNKITIDGNTDL
SFTENIEKKFEALNWEVRRVEDGNKDYKKILHEIEQGKKNLQQPTLIIVR
TACGFGTKVEGTCKSHGLALNDEDLKNAKSFFGLDPQKKFHISDEVKEFY
KNVIQKKKENYIKWKNMFDDFSLKYPQVSQEIIRRFQNDLPNNWKDALPK
YTPKDAPGATRNLSGIVLNSINKIFPELIGGSADLSESNCTSLKEENDIK
KNSYGNKYIRFGVREHGMVAITNGLYAYGGFKPYCGTFLNFYTYAFGALR
LAALSNHHILCIATHDSVELGEDGPTHQPIEVLSLLRSTPNLNIIRPADG
NEVSGAYLSHFSNPHTPTVIALCRNKVPHLNNTQPEQVLKGAYILEDFDT
SNNPKVILTGSGSELHLCFEAKEILKNQHQLNVRIVSFPSWTLFKKQPED
YQYSVMMHNHPNLPRFYIEPASTHGFDTYFNVYIGINQFGYSAPKNKIWE
HLGFTPENIVQKVLAFMKNKLKENLY
Ligand information
Ligand IDTPP
InChIInChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1
InChIKeyAYEKOFBPNLCAJY-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
FormulaC12 H19 N4 O7 P2 S
NameTHIAMINE DIPHOSPHATE
ChEMBLCHEMBL1236376
DrugBank
ZINCZINC000008215517
PDB chain8r3q Chain D Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8r3q Are Transketolases relevant Targets fighting Human Pathogens? A comparative Biochemical, Bioinformatic and Structural Study
Resolution1.88 Å
Binding residue
(original residue number in PDB)		H71 G119 L121 D160 G161 N190 I192 T193 I194 H266
Binding residue
(residue number reindexed from 1)		H71 G119 L121 D160 G161 N190 I192 T193 I194 H266
Annotation score1
Enzymatic activity
Enzyme Commision number 2.2.1.1: transketolase.
Gene Ontology
Molecular Function
GO:0004802 transketolase activity
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0006098 pentose-phosphate shunt
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8r3q, PDBe:8r3q, PDBj:8r3q
PDBsum8r3q
PubMed
UniProtC6KSV3

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