Structure of PDB 4c7x Chain A Binding Site BS02

Receptor Information
>4c7x Chain A (length=662) Species: 362948 (Ligilactobacillus salivarius UCC118) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PYDQVDQLGVNTLRTLSIDAIQRANSGHPGLPMGAAPMAYVLWTRHLKIN
PKTHMNWVNRDRFVLSAGHGSALLYSLAHLAGYDVSMDDLKNFREWKSNT
PGHPEYGCTDGVEATTGPLGQGISMAVGMAMAEAHLGKKFNREGYPVMDH
YTYALIGDGDLMEGVASEAASLAGHLKLGKLIALYDSNGISLDGKTSASF
TENVGARFEAYGWQYILVEDGFNLEEIDKAIVQAKAESDKPTIIEIKTTI
GYGSENQGTHKVHGSPLGEEGVAHAKEVYNWNYPPFTVPEEVSQRFKECL
QDKGVKAENKWNEMFEAYKKEYSDLAQKFSDGFSNKVPNTLGDILPQYGE
DDSIATRAASQKAINALAKEVSSLWGGAADLASSNKTVIAGEGDFQPESY
EGRNIWFGVREFGMACAMNGIMLHGGTRIFGSTFFVFSDYLKAAIRLSAI
QKLPVIYVLTHDSVAVGKDGPTHEPIEQLASLRTIPNVQVFRPADGNETS
AAWKVALETLDKPTILVLSRQNLDTLPISKEKVFDGVEKGGYVVQGAENE
ADGILIATGSEVGLALKAKEELQKKGKDVIVVSLPSWERFEAQSEEYKNT
VIPPELKKRMTIEAGTTYGWAKYAGDHGVMIGIDEFGMSAPSDIVLRELG
MSVENIVDKYLE
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 chain4c7x Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4c7x High Resolution Crystal Structures of Lactobacillus Salivarius Transketolase in the Presence and Absence of Thiamine Pyrophosphate
Resolution2.29 Å
Binding residue
(original residue number in PDB)		H69 L119 D158 G159 N188 I190 I250 H263
Binding residue
(residue number reindexed from 1)		H69 L119 D158 G159 N188 I190 I250 H263
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H28 I250 H263 E411 H473
Catalytic site (residue number reindexed from 1) H28 I250 H263 E411 H473
Enzyme Commision number 2.2.1.1: transketolase.
Gene Ontology
Molecular Function
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:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4c7x, PDBe:4c7x, PDBj:4c7x
PDBsum4c7x
PubMed26457526
UniProtQ1WQU8

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