Receptor
PDB id Resolution Class Description Source Keywords
1HYB 2 Å EC: 2.7.7.1 CRYSTAL STRUCTURE OF AN ACTIVE SITE MUTANT OF METHANOBACTERI THERMOAUTOTROPHICUM NICOTINAMIDE MONONUCLEOTIDE ADENYLYLTRA METHANOTHERMOBACTER THERMAUTOTROPHICUSORGANISM_TAXID: 145262 DINUCLEOTIDE BINDING FOLD ACTIVE SITE MUTANT TRANSFERASE
Ref.: INSIGHTS INTO LIGAND BINDING AND CATALYSIS OF A CEN IN NAD+ SYNTHESIS: STRUCTURES OF METHANOBACTERIUM THERMOAUTOTROPHICUM NMN ADENYLYLTRANSFERASE COMPLEX J.BIOL.CHEM. V. 276 7225 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NMN A:1340;
Valid;
none;
submit data
335.227 C11 H16 N2 O8 P c1cc(...
SO4 A:1759;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4YP5 2.21 Å EC: 2.7.7.1 CRYSTAL STRUCTURE OF METHANOBACTERIUM THERMOAUTOTROPHICUM NM COMPLEX WITH NADP METHANOTHERMOBACTER THERMAUTOTROPHICUSATCC 29096 / DSM 1053 / JCM 10044 / NBRC 100330 / DELTA H) INHIBITOR TRANSFERASE
Ref.: NICOTINAMIDE MONONUCLEOTIDE ADENYLYLTRANSFERASE DIS ALTERNATE BINDING MODES FOR NICOTINAMIDE NUCLEOTIDE ACTA CRYSTALLOGR.,SECT.D V. 71 2032 2015
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1HYB - NMN C11 H16 N2 O8 P c1cc(c[n+]....
2 1M8G - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 4YP5 Ki = 65 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 4YP6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 1EJ2 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 1M8J - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
7 4YP7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
8 1M8F - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1HYB - NMN C11 H16 N2 O8 P c1cc(c[n+]....
2 1M8G - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 4YP5 Ki = 65 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 4YP6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 1EJ2 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 1M8J - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
7 4YP7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
8 1M8F - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 1F9A - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1HYB - NMN C11 H16 N2 O8 P c1cc(c[n+]....
2 1M8G - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 4YP5 Ki = 65 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 4YP6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 1EJ2 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 1M8J - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
7 4YP7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
8 1M8F - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 1F9A - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NMN; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 NMN 1 1
2 NNR 0.693548 0.818182
3 NCN 0.647887 0.892308
4 8ID 0.524752 0.807692
5 NGD 0.514563 0.831169
6 NAD 0.509434 0.875
7 NHD 0.509434 0.875
8 NAJ 0.504762 0.875
9 NAD IBO 0.5 0.815789
10 NDO 0.491071 0.888889
11 NAP 0.486726 0.888889
12 NFD 0.486239 0.828947
13 NBP 0.465517 0.831169
14 NAJ PYZ 0.464912 0.797468
15 DND 0.461538 0.851351
16 NXX 0.461538 0.851351
17 A3D 0.421053 0.863014
18 N01 0.417391 0.849315
19 NA0 0.404959 0.876712
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4YP5; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4yp5.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4YP5; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4yp5.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4YP5; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4yp5.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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