Structure of PDB 8ci0 Chain BBB Binding Site BS01

Receptor Information
>8ci0 Chain BBB (length=666) Species: 4577 (Zea mays) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AATGELLEKSVNTIRFLAIDAVEKANSGHPGLPMGCAPMGHVLYDEVMRY
NPKNPYWFNRDRFVLSAGHGCMLQYALLHLAGYDSVKEEDLKQFRQWGSR
TPGHPENFETPGVEVTTGPLGQGIANAVGLALAEKHLAARFNKPDSEIVD
HYTYVILGDGCQMEGIANEACSLAGHWGLGKLIAFYDDNHISIDGDTEIA
FTEDVSTRFEALGWHTIWVKNGNTGYDDIRAAIKEAKAVTDKPTLIKVTT
TIGFGSPNKANSYSVHGSALGAKEVEATRQNLGWPYDTFFVPEDVKSHWS
RHTPEGAALEADWNAKFAEYEKKYADDAATLKSIITGELPTGWVDALPKY
TPESPGDATRNLSQQCLNALANVVPGLIGGSADLASSNMTLLKMFGDFQK
DTAEERNVRFGVREHGMGAICNGIALHSPGFVPYCATFFVFTDYMRGAMR
ISALSEAGVIYVMTHDSIGLGEDGPTHQPIEHLVSFRAMPNILMLRPADG
NETAGAYKVAVLNRKRPSILALSRQKLPHLPGTSIEGVEKGGYTISDNST
GNKPDLIVMGTGSELEIAAKAADELRKEGKTVRVVSFVSWELFDEQSDEY
KESVLPAAVTARISIEAGSTLGWQKYVGAQGKAIGIDKFGASAPAGTIYK
EYGITVESIIAAAKSF
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 chain8ci0 Chain AAA Residue 1002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8ci0 Investigations into Simplified Analogues of the Herbicidal Natural Product (+)-Cornexistin.
Resolution1.902 Å
Binding residue
(original residue number in PDB)		D392 E423 F450 Y453
Binding residue
(residue number reindexed from 1)		D383 E414 F441 Y444
Annotation score1
Enzymatic activity
Enzyme Commision number 2.2.1.1: transketolase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004802 transketolase activity
GO:0005509 calcium ion binding
GO:0016740 transferase activity
GO:0030145 manganese ion binding
GO:0046872 metal ion binding
GO:0050897 cobalt ion binding
Biological Process
GO:0006098 pentose-phosphate shunt
GO:0019253 reductive pentose-phosphate cycle
Cellular Component
GO:0005829 cytosol
GO:0009507 chloroplast
GO:0009535 chloroplast thylakoid membrane
GO:0009579 thylakoid
GO:0016020 membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8ci0, PDBe:8ci0, PDBj:8ci0
PDBsum8ci0
PubMed36807428
UniProtQ7SIC9|TKTC_MAIZE Transketolase, chloroplastic

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