Structure of PDB 1yum Chain C Binding Site BS01

Receptor Information
>1yum Chain C (length=212) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKRIGLFGGTFDPVHIGHMRSAVEMAEQFALDELRLLPNARPPHRETPQV
SAAQRLAMVERAVAGVERLTVDPRELQRDKPSYTIDTLESVRAELAADDQ
LFMLIGWDAFCGLPTWHRWEALLDHCHIVVLQRPDADSEPPESLRDLLAA
RSVADPQALKGPGGQITFVWQTPLAVSATQIRALLGAGRSVRFLVPDAVL
NYIEAHHLYRAP
Ligand information
Ligand IDNCN
InChIInChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/t7-,8-,9-,10-/m1/s1
InChIKeyJOUIQRNQJGXQDC-ZYUZMQFOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)O
ACDLabs 10.04[O-]P(=O)(O)OCC2OC([n+]1cc(ccc1)C(=O)O)C(O)C2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)[O-])O)O)C(=O)O
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)([O-])=O)[n+]2cccc(c2)C(O)=O
CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)([O-])=O)[n+]2cccc(c2)C(O)=O
FormulaC11 H14 N O9 P
NameNICOTINATE MONONUCLEOTIDE;
NAMN
ChEMBL
DrugBankDB02382
ZINC
PDB chain1yum Chain C Residue 2302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1yum Crystal structure of nicotinic acid mononucleotide adenylyltransferase from Pseudomonas aeruginosa in its Apo and substrate-complexed forms reveals a fully open conformation
Resolution1.7 Å
Binding residue
(original residue number in PDB)		N40 Y84 T85 W117
Binding residue
(residue number reindexed from 1)		N39 Y83 T84 W116
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.7.18: nicotinate-nucleotide adenylyltransferase.
Gene Ontology
Molecular Function
GO:0000309 nicotinamide-nucleotide adenylyltransferase activity
GO:0003824 catalytic activity
GO:0004515 nicotinate-nucleotide adenylyltransferase activity
GO:0005524 ATP binding
GO:0016779 nucleotidyltransferase activity
GO:0070566 adenylyltransferase activity
Biological Process
GO:0009058 biosynthetic process
GO:0009165 nucleotide biosynthetic process
GO:0009435 NAD biosynthetic process
GO:0019363 pyridine nucleotide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1yum, PDBe:1yum, PDBj:1yum
PDBsum1yum
PubMed16009375
UniProtQ9HX21|NADD_PSEAE Probable nicotinate-nucleotide adenylyltransferase (Gene Name=nadD)

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