Structure of PDB 1jhr Chain A Binding Site BS02

Receptor Information
>1jhr Chain A (length=341) 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
SMEPYLHMAMRLGEGSGAALAMPIVEAACAMFHNMGELAAI
Ligand information
Ligand IDP2P
InChIInChI=1S/C10H13N4O8P/c15-6-5(2-21-23(18,19)20)22-9(7(6)16)14-3-12-8-4(14)1-11-10(17)13-8/h1,3,5-7,9,15-16H,2H2,(H,11,13,17)(H2,18,19,20)/t5-,6-,7-,9+/m1/s1
InChIKeyBVZASCINAVSQNO-PULFBKJNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c2c(ncn2C3C(C(C(O3)COP(=O)(O)O)O)O)nc(n1)O
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3nc(O)ncc23
CACTVS 3.341O[C@H]1[C@@H](O)[C@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3nc(O)ncc23
OpenEye OEToolkits 1.5.0c1c2c(ncn2[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)nc(n1)O
ACDLabs 10.04O=P(O)(O)OCC3OC(n2cnc1nc(O)ncc12)C(O)C3O
FormulaC10 H13 N4 O8 P
NameN7-(5'-PHOSPHO-ALPHA-RIBOSYL)-2-HYDROXYPURINE;
PHOSPHORIC ACID MONO-[3,4-DIHYDROXY-5-(5-HYDROXY-BENZOIMIDAZOL-1-YL)TETRAHYDRO-FURAN-2-YLMETHYL] ESTER
ChEMBL
DrugBankDB02905
ZINCZINC000012502817
PDB chain1jhr 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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PDB1jhr Structural investigation of the biosynthesis of alternative lower ligands for cobamides by nicotinate mononucleotide: 5,6-dimethylbenzimidazole phosphoribosyltransferase from Salmonella enterica.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V84 Q88 E174 L175 G176 M177 A178 N179 T180 G202 A203 L315 E317
Binding residue
(residue number reindexed from 1)		V81 Q85 E171 L172 G173 M174 A175 N176 T177 G199 A200 L312 E314
Annotation score2
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:1jhr, PDBe:1jhr, PDBj:1jhr
PDBsum1jhr
PubMed11441022
UniProtQ05603|COBT_SALTY Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase (Gene Name=cobT)

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