Structure of PDB 2nxw Chain B Binding Site BS03

Receptor Information
>2nxw Chain B (length=529) Species: 192 (Azospirillum brasilense) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMKLAEALLRALKDRGAQAMFGIPGDFALPFFKVAEETQILPLHTLSH
EPAVGFAADAAARYSSTLGVAAVTYGAGAFNMVNAVAGAYAEKSPVVVIS
GAPGTTELLDTQFQVFKEITVAQARLDDPAKAPAEIARVLGAARAQSRPV
YLEIPRNMVNAEVEPVGDDPAWPVDRDALAACADEVLAAMRSATSPVLMV
CVEVRRYGLEAKVAELAQRLGVPVVTTFMGRGLLADAPTPPLGTYIGVAG
DAEITRLVEESDGLFLLGAILSDTNFAVSQRKIDLRKTIHAFDRAVTLGY
HTYADIPLAGLVDALLERLPPSDRTTRGKEPHAYPTGLQADGEPIAPMDI
ARAVNDRVRAGQEPLLIAADMGDCLFTAMDMIDAGLMAPGYYAGMGFGVP
AGIGAQCVSGGKRILTVVGDGAFQMTGWELGNCRRLGIDPIVILFNNASW
EMLRTFQPESAFNDLDDWRFADMAAGMGGDGVRVRTRAELKAALDKAFAT
RGRFQLIEAMIPRGVLSDTLARFVQGQKR
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 chain2nxw Chain B Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2nxw The crystal structure of phenylpyruvate decarboxylase from Azospirillum brasilense at 1.5 A resolution. Implications for its catalytic and regulatory mechanism.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		D382 M404 G428 D429 G430 A431 N456 S458 W459 E460 M461 L462
Binding residue
(residue number reindexed from 1)		D373 M395 G419 D420 G421 A422 N447 S449 W450 E451 M452 L453
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) I22 G24 D25 F26 A27 E48 T71 R165 V257 N284 M380 A402 M404 D429 N456 S458 W459 M461 L462 F465 R522
Catalytic site (residue number reindexed from 1) I25 G27 D28 F29 A30 E51 T74 R156 V248 N275 M371 A393 M395 D420 N447 S449 W450 M452 L453 F456 R513
Enzyme Commision number 4.1.1.74: indolepyruvate decarboxylase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0004737 pyruvate decarboxylase activity
GO:0016831 carboxy-lyase activity
GO:0030976 thiamine pyrophosphate binding
GO:0046872 metal ion binding
GO:0047434 indolepyruvate decarboxylase activity
Biological Process
GO:0000949 aromatic amino acid family catabolic process to alcohol via Ehrlich pathway
GO:0009851 auxin biosynthetic process
GO:0019752 carboxylic acid metabolic process
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:2nxw, PDBe:2nxw, PDBj:2nxw
PDBsum2nxw
PubMed17403037
UniProtP51852|DCIP_AZOBR Indole-3-pyruvate decarboxylase (Gene Name=ipdC)

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