Structure of PDB 1jha Chain A Binding Site BS01

Receptor Information
>1jha 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 IDAAM
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)14-3-15(5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10+/m1/s1
InChIKeyNVOIXARBSSLBAS-CRKDRTNXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)ncn2C3C(C(C(O3)COP(=O)(O)O)O)O)N
ACDLabs 10.04O=P(O)(O)OCC3OC(n2cnc1ncnc(N)c12)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)ncn2[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2ncn([C@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c12
CACTVS 3.341Nc1ncnc2ncn([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c12
FormulaC10 H14 N5 O7 P
NameALPHA-ADENOSINE MONOPHOSPHATE
ChEMBL
DrugBankDB03887
ZINCZINC000013543135
PDB chain1jha 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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PDB1jha 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

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Molecular Function
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Biological Process
External links
PDB RCSB:1jha, PDBe:1jha, PDBj:1jha
PDBsum1jha
PubMed11441022
UniProtQ05603|COBT_SALTY Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase (Gene Name=cobT)

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