Structure of PDB 2q5l Chain B Binding Site BS01

Receptor Information
>2q5l Chain B (length=535) Species: 192 (Azospirillum brasilense) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRGSHMKLAEALLRALKDRGAQAMFGIPGDFALPFFKVAEETQILPLHTL
SHEPAVGFAADAAARYSSTLGVAAVTYGAGAFNMVNAVAGAYAEKSPVVV
ISGAPGTTEGNAGLLLDTQFQVFKEITVAQARLDDPAKAPAEIARVLGAA
RAQSRPVYLEIPRNMVNAEVEPVGDDPAWPVDRDALAACADEVLAAMRSA
TSPVLMVCVEVRRYGLEAKVAELAQRLGVPVVTTFMGRGLLADAPTPPLG
TYIGVAGDAEITRLVEESDGLFLLGAILSDTNFAVSQRKIDLRKTIHAFD
RAVTLGYHTYADIPLAGLVDALLERLPPSDRTTRGKEPHAYPTGLQADGE
PIAPMDIARAVNDRVRAGQEPLLIAADMGDCLFTAMDMIDAGLMAPGYYA
GMGFGVPAGIGAQCVSGGKRILTVVGDGAFQMTGWELGNCRRLGIDPIVI
LFNNASWEMLRTFQPESAFNDLDDWRFADMAAGMGGDGVRVRTRAELKAA
LDKAFATRGRFQLIEAMIPRGVLSDTLARFVQGQK
Ligand information
Ligand IDS1T
InChIInChI=1S/C15H23N3O8P2S/c1-8-12(6-11-7-17-10(3)18-15(11)16)14(9(2)19)29-13(8)4-5-25-28(23,24)26-27(20,21)22/h7,9,19H,4-6H2,1-3H3,(H,23,24)(H2,16,17,18)(H2,20,21,22)/t9-/m0/s1
InChIKeyORVRYSKZCUVOLA-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(sc(c1Cc2cnc(nc2N)C)C(C)O)CCOP(=O)(O)OP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCCc1sc(c(c1C)Cc2cnc(nc2N)C)C(O)C
CACTVS 3.341C[C@H](O)c1sc(CCO[P@@](O)(=O)O[P](O)(O)=O)c(C)c1Cc2cnc(C)nc2N
OpenEye OEToolkits 1.5.0Cc1c(sc(c1Cc2cnc(nc2N)C)[C@H](C)O)CCO[P@](=O)(O)OP(=O)(O)O
CACTVS 3.341C[CH](O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)c1Cc2cnc(C)nc2N
FormulaC15 H23 N3 O8 P2 S
Name2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-[(1S)-1-HYDROXYETHYL]-3-METHYL-2-THIENYL}ETHYL TRIHYDROGEN DIPHOSPHATE;
2-[(1S)-1-HYDROXYETHYL]-3-DEAZA-THDP
ChEMBL
DrugBank
ZINCZINC000058655516
PDB chain2q5l Chain A Residue 2002 [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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PDB2q5l Molecular mechanism of allosteric substrate activation in a thiamine diphosphate-dependent decarboxylase.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		P23 D25 E48
Binding residue
(residue number reindexed from 1)		P28 D30 E53
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) I27 G29 D30 F31 A32 E53 T76 R163 V255 N282 M378 A400 M402 D427 N454 S456 W457 M459 L460 F463 R520
Enzyme Commision number 4.1.1.74: indolepyruvate decarboxylase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0016831 carboxy-lyase activity
GO:0030976 thiamine pyrophosphate binding
GO:0047434 indolepyruvate decarboxylase activity
Biological Process
GO:0009851 auxin biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2q5l, PDBe:2q5l, PDBj:2q5l
PDBsum2q5l
PubMed17905741
UniProtP51852|DCIP_AZOBR Indole-3-pyruvate decarboxylase (Gene Name=ipdC)

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