Structure of PDB 1l4k Chain A Binding Site BS01

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 ID34A
InChIInChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3
InChIKeyDOLQYFPDPKPQSS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Nc1cc(c(cc1)C)C
OpenEye OEToolkits 1.5.0Cc1ccc(cc1C)N
CACTVS 3.341Cc1ccc(N)cc1C
FormulaC8 H11 N
Name3,4-DIMETHYLANILINE
ChEMBLCHEMBL1230039
DrugBankDB03018
ZINCZINC000003860992
PDB chain1l4k 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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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)		V84 Q88 L315 E317
Binding residue
(residue number reindexed from 1)		V81 Q85 L312 E314
Annotation score1
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

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Molecular Function
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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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