Structure of PDB 1itz Chain B Binding Site BS01

Receptor Information
>1itz Chain B (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 chain1itz Chain A 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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PDB1itz Structure and properties of an engineered transketolase from maize
Resolution2.3 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
Catalytic site (original residue number in PDB) H38 I261 H275 E423 H486
Catalytic site (residue number reindexed from 1) H29 I252 H266 E414 H477
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
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Cellular Component
External links
PDB RCSB:1itz, PDBe:1itz, PDBj:1itz
PDBsum1itz
PubMed12913150
UniProtQ7SIC9|TKTC_MAIZE Transketolase, chloroplastic

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