Structure of PDB 1l4e Chain A Binding Site BS01

Receptor Information
>1l4e Chain A (length=347) Species: 28901 (Salmonella enterica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLHALLRDIPAPDAEAMARTQQHIDGLLKPPGSLGRLETLAVQLAGMPGL
NGTPQVGEKAVLVMCADHGVWDEGVAVSPKIVTAIQAANMTRGTTGVCVL
AAQAGAKVHVIDVGIDAEPIPGVVNMRVARGCGNIAVGPAMSRLQAEALL
LEVSRYTCDLAQRGVTLFGVGELGMANTTPAAAMVSVFTGSDAKEVVGIG
ANLPPSRIDNKVDVVRRAIAINQPNPRDGIDVLSKVGGFDLVGMTGVMLG
AARCGLPVLLDGFLSYSAALAACQIAPAVRPYLIPSHFSAEKGARIALAH
LSMEPYLHMAMRLGEGSGAALAMPIVEAACAMFHNMGELAASNIVLP
Ligand information
Ligand IDRBZ
InChIInChI=1S/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/t11-,12-,13-,14+/m1/s1
InChIKeyZMRGXEJKZPRBPJ-SYQHCUMBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
ACDLabs 10.04O=P(O)(O)OCC3OC(n2cnc1cc(c(cc12)C)C)C(O)C3O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O
CACTVS 3.341Cc1cc2ncn([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c2cc1C
CACTVS 3.341Cc1cc2ncn([C@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c2cc1C
FormulaC14 H19 N2 O7 P
NameALPHA-RIBAZOLE-5'-PHOSPHATE
ChEMBL
DrugBankDB02030
ZINCZINC000005930819
PDB chain1l4e Chain A Residue 990 [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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PDB1l4e 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.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S80 Q88 E174 G176 M177 A178 N179 T180 G202 A203 L315 E317
Binding residue
(residue number reindexed from 1)		S78 Q86 E172 G174 M175 A176 N177 T178 G200 A201 L313 E315
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) E174 E317
Catalytic site (residue number reindexed from 1) E172 E315
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1l4e, PDBe:1l4e, PDBj:1l4e
PDBsum1l4e
PubMed12101181
UniProtQ05603|COBT_SALTY Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase (Gene Name=cobT)

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