Structure of PDB 1l4k Chain A Binding Site BS02

Receptor Information
>1l4k Chain A (length=346) Species: 28901 (Salmonella enterica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LHALLRDIPAPDAEAMARTQQHIDGLLKPPGSLGRLETLAVQLAGMPGLN
GTPQVGEKAVLVMCADHGVWDEGVAVSPKIVTAIQAANMTRGTTGVCVLA
AQAGAKVHVIDVGIDAEPIPGVVNMRVARGCGNIAVGPAMSRLQAEALLL
EVSRYTCDLAQRGVTLFGVGELGMANTTPAAAMVSVFTGSDAKEVVGIGA
NLPPSRIDNKVDVVRRAIAINQPNPRDGIDVLSKVGGFDLVGMTGVMLGA
ARCGLPVLLDGFLSYSAALAACQIAPAVRPYLIPSHFSAEKGARIALAHL
SMEPYLHMAMRLGEGSGAALAMPIVEAACAMFHNMGELAASNIVLP
Ligand information
Ligand IDNCN
InChIInChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/t7-,8-,9-,10-/m1/s1
InChIKeyJOUIQRNQJGXQDC-ZYUZMQFOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)O
ACDLabs 10.04[O-]P(=O)(O)OCC2OC([n+]1cc(ccc1)C(=O)O)C(O)C2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)[O-])O)O)C(=O)O
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)([O-])=O)[n+]2cccc(c2)C(O)=O
CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)([O-])=O)[n+]2cccc(c2)C(O)=O
FormulaC11 H14 N O9 P
NameNICOTINATE MONONUCLEOTIDE;
NAMN
ChEMBL
DrugBankDB02382
ZINC
PDB chain1l4k Chain A Residue 991 [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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PDB1l4k Capture of a labile substrate by expulsion of water molecules from the active site of nicotinate mononucleotide:5,6-dimethylbenzimidazole phosphoribosyltransferase (CobT) from Salmonella enterica.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		E174 G176 M177 A178 N179 T180 G202 A203 F265 L266 S291 R314 L315 G316
Binding residue
(residue number reindexed from 1)		E171 G173 M174 A175 N176 T177 G199 A200 F262 L263 S288 R311 L312 G313
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) E174 E317
Catalytic site (residue number reindexed from 1) E171 E314
Enzyme Commision number 2.4.2.21: nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008939 nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase activity
GO:0016757 glycosyltransferase activity
Biological Process
GO:0009236 cobalamin biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1l4k, PDBe:1l4k, PDBj:1l4k
PDBsum1l4k
PubMed12101181
UniProtQ05603|COBT_SALTY Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase (Gene Name=cobT)

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