Structure of PDB 3exs Chain A Binding Site BS01

Receptor Information
>3exs Chain A (length=208) Species: 1309 (Streptococcus mutans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPNLQVALDHSNLKGAITAAVSVGNEVDVIEAGTVCLLQVGSELVEVLRS
LFPDKIIVADTKCADAGGTVAKNNAVRGADWMTCICSATIPTMKAARKAI
EDINPDKGEIQVELYGDWTYDQAQQWLDAGISQAIYHQSRGEKDLNKVKK
LIEMGFRVSVTGGLSVDTLKLFEGVDVFTFIAGRGITEAKNPAGAARAFK
DEIKRIWG
Ligand information
Ligand ID5RP
InChIInChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1
InChIKeyFNZLKVNUWIIPSJ-UHNVWZDZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OCC(=O)[C@H](O)[C@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0C(C(C(C(=O)CO)O)O)OP(=O)(O)O
CACTVS 3.341OCC(=O)[CH](O)[CH](O)CO[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)OCC(O)C(O)C(=O)CO
OpenEye OEToolkits 1.5.0C([C@H]([C@H](C(=O)CO)O)O)OP(=O)(O)O
FormulaC5 H11 O8 P
NameRIBULOSE-5-PHOSPHATE
ChEMBL
DrugBank
ZINCZINC000001532567
PDB chain3exs Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3exs Open-closed conformational change revealed by the crystal structures of 3-keto-L-gulonate 6-phosphate decarboxylase from Streptococcus mutans
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D13 K66 Y119 T174 G196 R197
Binding residue
(residue number reindexed from 1)		D9 K62 Y115 T161 G183 R184
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) T38 V39 K66 D69 A70 V74 E117 H141 R144
Catalytic site (residue number reindexed from 1) T34 V35 K62 D65 A66 V70 E113 H137 R140
Enzyme Commision number 4.1.1.85: 3-dehydro-L-gulonate-6-phosphate decarboxylase.
Gene Ontology
Molecular Function
GO:0004590 orotidine-5'-phosphate decarboxylase activity
GO:0016829 lyase activity
GO:0033982 3-dehydro-L-gulonate-6-phosphate decarboxylase activity
GO:0046872 metal ion binding
Biological Process
GO:0006207 'de novo' pyrimidine nucleobase biosynthetic process
GO:0006730 one-carbon metabolic process
GO:0019854 L-ascorbic acid catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3exs, PDBe:3exs, PDBj:3exs
PDBsum3exs
PubMed19222992
UniProtQ93DA8

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