Structure of PDB 1kw1 Chain B Binding Site BS02

Receptor Information
>1kw1 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 IDLG6
InChIInChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3+,4-,5-/m0/s1
InChIKeyBIRSGZKFKXLSJQ-QTBDOELSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C([C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)OP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OCC(O)C(O)C(O)C(O)C(=O)O
OpenEye OEToolkits 1.5.0C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O
CACTVS 3.341O[C@@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O
CACTVS 3.341O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH](O)C(O)=O
FormulaC6 H13 O10 P
NameL-GULURONIC ACID 6-PHOSPHATE
ChEMBL
DrugBankDB01655
ZINCZINC000002047359
PDB chain1kw1 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1kw1 Homologous (beta/alpha)8-barrel enzymes that catalyze unrelated reactions: orotidine 5'-monophosphate decarboxylase and 3-keto-L-gulonate 6-phosphate decarboxylase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		A9 D11 T36 K64 T169 G171 G191 R192
Binding residue
(residue number reindexed from 1)		A8 D10 T35 K63 T168 G170 G190 R191
Annotation score3
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:1kw1, PDBe:1kw1, PDBj:1kw1
PDBsum1kw1
PubMed11900527
UniProtP39304|ULAD_ECOLI 3-keto-L-gulonate-6-phosphate decarboxylase UlaD (Gene Name=ulaD)

[Back to BioLiP]