Structure of PDB 1l4l Chain A Binding Site BS01

Receptor Information
>1l4l 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 IDXYD
InChIInChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3
InChIKeyVOWZNBNDMFLQGM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Nc1cc(ccc1C)C
CACTVS 3.341Cc1ccc(C)c(N)c1
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1)N)C
FormulaC8 H11 N
Name2,5-DIMETHYLANILINE;
2,5-XYLIDINE
ChEMBLCHEMBL249120
DrugBankDB02163
ZINCZINC000003860836
PDB chain1l4l Chain A Residue 990 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1l4l 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)		V84 Q88 M177
Binding residue
(residue number reindexed from 1)		V82 Q86 M175
Annotation score1
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:1l4l, PDBe:1l4l, PDBj:1l4l
PDBsum1l4l
PubMed12101181
UniProtQ05603|COBT_SALTY Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase (Gene Name=cobT)

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