Structure of PDB 3rim Chain B Binding Site BS02

Receptor Information
>3rim Chain B (length=694) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ISALTRPRHPDYWTEIDSAAVDTIRVLAADAVQKVGNGHPGTAMSLAPLA
YTLFQRTMRHDPSDTHWLGRDRFVLSAGHSSLTLYIQLYLGGFGLELSDI
ESLRTWGSKTPGHPEFRHTPGVEITTGPLGQGLASAVGMAMASRYERGLF
DPDAEPGASPFDHYIYVIASDGDIEEGVTSEASSLAAVQQLGNLIVFYDR
NQISIEDDTNIALCEDTAARYRAYGWHVQEVEGGENVVGIEEAIANAQAV
TDRPSFIALRTVIGYPAPNLMDTGKAHGAALGDDEVAAVKKIVGFDPDKT
FQVREDVLTHTRGLVARGKQAHERWQLEFDAWARREPERKALLDRLLAQK
LPDGWDADLPHWEPGSKALATRAASGAVLSALGPKLPELWGGSADLAGSN
NTTIKGADSFGPPSISTKEYTAHWYGRTLHFGVREHAMGAILSGIVLHGP
TRAYGGTFLQFSDYMRPAVRLAALMDIDTIYVWTHDSIGLGEDGPTHQPI
EHLSALRAIPRLSVVRPADANETAYAWRTILARRNGSGPVGLILTRQGVP
VLDGTDAEGVARGGYVLSDAGGLQPGEEPDVILIATGSEVQLAVAAQTLL
ADNDILARVVSMPCLEWFEAQPYEYRDAVLPPTVSARVAVEAGVAQCWHQ
LVGDTGEIVSIEHYGESADHKTLFREYGFTAEAVAAAAERALDN
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 chain3rim Chain B Residue 1002 [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]
PDB3rim Structure and function of the transketolase from Mycobacterium tuberculosis and comparison with the human enzyme.
Resolution2.49 Å
Binding residue
(original residue number in PDB)		T48 H85 L135 S176 D177 G178 E182 N207 I209 S210 I211 I269 H283
Binding residue
(residue number reindexed from 1)		T42 H79 L129 S170 D171 G172 E176 N201 I203 S204 I205 I263 H277
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H45 I269 H283 E441 H503
Catalytic site (residue number reindexed from 1) H39 I263 H277 E435 H497
Enzyme Commision number 2.2.1.1: transketolase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0004802 transketolase activity
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0006098 pentose-phosphate shunt
Cellular Component
GO:0005576 extracellular region
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3rim, PDBe:3rim, PDBj:3rim
PDBsum3rim
PubMed22645655
UniProtP9WG25|TKT_MYCTU Transketolase (Gene Name=tkt)

[Back to BioLiP]