Structure of PDB 8r3r Chain C Binding Site BS01

Receptor Information
>8r3r Chain C (length=657) Species: 1313 (Streptococcus pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNLSVNAIRFLGIDAINKANSGHPGVVMGAAPMAYSLFTKQLHINPAQPN
WINRDRFILSAGHGSMLLYALLHLSGFEDVSMDEIKSFRQWGSKTPGHPE
FGHTAGIDATTGPLGQGISTATGFAQAERFLAAKYNREGYNIFDHYTYVI
CGDGDLMEGVSSEAASYAGLQKLDKLVVLYDSNDINLDGETKDSFTESVR
DRYNAYGWHTALVENGTDLEAIHAAIETAKASGKPSLIEVKTVIGYGSPN
KQGTNAVHGAPLGADETASTRQALGWDYEPFEIPEQVYADFKEHVADRGA
SAYQAWTKLVADYKEAHPELAAEVEAIIDGRDPVEVTPADFPALENGFSQ
ATRNSSQDALNVVAAKLPTFLGGSADLAHSNMTYIKTDGLQDDANRLNRN
IQFGVREFAMGTILNGMALHGGLRVYGGTFFVFSDYVKAAVRLSALQGLP
VTYVFTHDSIAVGEDGPTHEPVEHLAGLRAMPNLNVFRPADARETQAAWY
LAVTSEKTPTALVLTRQNLTVEDGTDFDKVAKGAYVVYENAADFDTILIA
TGSEVNLAVSAAKELASQGEKIRVVSMPSTDVFDKQDAAYKEEILPNAVR
RRVAVEMGASQNWYKYVGLDGAVLGIDTFGASAPAPKVLAEYGFTVENLV
KVVRNLK
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 chain8r3r Chain C Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8r3r Are Transketolases relevant Targets fighting Human Pathogens? A comparative Biochemical, Bioinformatic and Structural Study
Resolution2.35 Å
Binding residue
(original residue number in PDB)		H64 L115 D154 G155 N184 I186 H259
Binding residue
(residue number reindexed from 1)		H63 L114 D153 G154 N183 I185 H258
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
GO:0006310 DNA recombination
Cellular Component
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:8r3r, PDBe:8r3r, PDBj:8r3r
PDBsum8r3r
PubMed
UniProtP22976|TKT_STRPN Probable transketolase (Gene Name=tkt)

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