Structure of PDB 3rim Chain D Binding Site BS02

Receptor Information
>3rim Chain D (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 IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain3rim Chain D Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		D177 N207 I209
Binding residue
(residue number reindexed from 1)		D171 N201 I203
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

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Molecular Function
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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)

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