Structure of PDB 1q6l Chain B Binding Site BS02

Receptor Information
>1q6l Chain B (length=215) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLPMLQVALDNQTMDSAYETTRLIAEEVDIIEVGTILCVGEGVRAVRDLK
ALYPHKIVLADAKIADAGKILSRMCFEANADWVTVICCADINTAKGALDV
AKEFNGDVQIELTGYWTWEQAQQWRDAGIGQVVYHRSRDAQAAGVAWGEA
DITAIKRLSDMGFKVTVTGGLALEDLPLFKGIPIHVFIAGRSIRDAASPV
EAARQFKRSIAELWG
Ligand information
Ligand IDTX4
InChIInChI=1S/C4H12NO8P/c6-2(1-13-14(10,11)12)3(7)4(8)5-9/h2-9H,1H2,(H2,10,11,12)/t2-,3+,4-/m0/s1
InChIKeyCSVKNYIFCYRDJM-NUNKFHFFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C([C@@H]([C@H](C(NO)O)O)O)OP(=O)(O)O
CACTVS 3.341ON[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)OCC(O)C(O)C(O)NO
CACTVS 3.341ON[C@@H](O)[C@H](O)[C@@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0C(C(C(C(NO)O)O)O)OP(=O)(O)O
FormulaC4 H12 N O8 P
NameL-THREONOHYDROXAMATE 4-PHOSPHATE
ChEMBL
DrugBankDB03855
ZINCZINC000005829810
PDB chain1q6l Chain B Residue 9301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1q6l Structural Evidence for a 1,2-Enediolate Intermediate in the Reaction Catalyzed by 3-Keto-l-Gulonate 6-Phosphate Decarboxylase, a Member of the Orotidine 5'-Monophosphate Decarboxylase Suprafamily
Resolution1.8 Å
Binding residue
(original residue number in PDB)		A9 D11 K64 H136 T169 G171 G191 R192
Binding residue
(residue number reindexed from 1)		A8 D10 K63 H135 T168 G170 G190 R191
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) T36 I37 K64 D67 A68 L72 E112 H136 R139
Catalytic site (residue number reindexed from 1) T35 I36 K63 D66 A67 L71 E111 H135 R138
Enzyme Commision number 4.1.1.85: 3-dehydro-L-gulonate-6-phosphate decarboxylase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004590 orotidine-5'-phosphate decarboxylase activity
GO:0016831 carboxy-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:0019854 L-ascorbic acid catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1q6l, PDBe:1q6l, PDBj:1q6l
PDBsum1q6l
PubMed14567674
UniProtP39304|ULAD_ECOLI 3-keto-L-gulonate-6-phosphate decarboxylase UlaD (Gene Name=ulaD)

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