Structure of PDB 8r3o Chain D Binding Site BS02

Receptor Information
>8r3o Chain D (length=665) Species: 727 (Haemophilus influenzae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATRRQLANAIRVLAMDSVQKAKSGHPGAPMGMADIAEVLWRDFLKHNPTN
PKWADRDRFVLSNGHGSMLIYSLLHLTGYDLSIEDLKQFRQLHSKTPGHP
EYGYAPGVETTTGPLGQGITNAVGMAIAEKTLAGQFNREGHEIVDHHTYV
FLGDGCLMEGISHEACSLAGTLGLGKLIAFYDDNNISIDGHVDGWFSDDT
AERFEAYGWQVIRNVDGHDAEQIRAATILAQAEKGKPTLIICKTIIGFGS
PNKSGSHDSHGAPLGDEEIDLTRKALGWEYAPFEIPAEYYAEWSAKEKGA
AAEKSWEEKFAAYAKAYPELAAEFKRRVSGELPTNWAAESKAFIEKLQAN
PASIASRKASQNAIEAYAHVLPEFLGGSADLASSNLTLWSGSKPIRAHEN
VGGNYINYGVREFGMSAIMNGIALHGGFIPYGATFLMFYEYAHNAVRMAA
LMKQRTLFVYTHDSIGLGEDGPTHQPVEQTASLRLIPNLETWRPCDQVES
AIAWQQAVERQDGPSALIFTRQNLAQMDRTSAQLDAVKRGAYVLKDCDGT
PELIFIATGSEVELAVQAAEALSAEGKKVRVVSMPSTNRFDKQDAAYRES
VLPAAVTKRVAIEAGIADFWYKYVGFNGRVIGMNSFGESAPADQLFKLFG
FTVENVVAKAKEILE
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 chain8r3o Chain D Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8r3o Are Transketolases relevant Targets fighting Human Pathogens? A comparative Biochemical, Bioinformatic and Structural Study
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H66 G114 L116 D155 G156 N185 I187 I189 I247 H261
Binding residue
(residue number reindexed from 1)		H65 G113 L115 D154 G155 N184 I186 I188 I246 H260
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:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8r3o, PDBe:8r3o, PDBj:8r3o
PDBsum8r3o
PubMed
UniProtP43757|TKT_HAEIN Transketolase (Gene Name=tktA)

[Back to BioLiP]