Receptor
PDB id Resolution Class Description Source Keywords
3O94 1.6 Å EC: 7.-.-.- HIGH RESOLUTION CRYSTAL STRUCTURES OF STREPTOCOCCUS PNEUMONI NICOTINAMIDASE WITH TRAPPED INTERMEDIATES PROVIDE INSIGHTS C ATALYTIC MECHANISM AND INHIBITION BY ALDEHYDES STREPTOCOCCUS PNEUMONIAE NICOTINAMIDASE HYDROLASE
Ref.: HIGH-RESOLUTION CRYSTAL STRUCTURES OF STREPTOCOCCUS PNEUMONIAE NICOTINAMIDASE WITH TRAPPED INTERMEDIATE INSIGHTS INTO THE CATALYTIC MECHANISM AND INHIBITIO ALDEHYDES . BIOCHEMISTRY V. 49 8803 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NCA A:192;
B:192;
C:192;
D:192;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
122.125 C6 H6 N2 O c1cc(...
ZN A:193;
B:193;
C:193;
D:193;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3O94 1.6 Å EC: 7.-.-.- HIGH RESOLUTION CRYSTAL STRUCTURES OF STREPTOCOCCUS PNEUMONI NICOTINAMIDASE WITH TRAPPED INTERMEDIATES PROVIDE INSIGHTS C ATALYTIC MECHANISM AND INHIBITION BY ALDEHYDES STREPTOCOCCUS PNEUMONIAE NICOTINAMIDASE HYDROLASE
Ref.: HIGH-RESOLUTION CRYSTAL STRUCTURES OF STREPTOCOCCUS PNEUMONIAE NICOTINAMIDASE WITH TRAPPED INTERMEDIATE INSIGHTS INTO THE CATALYTIC MECHANISM AND INHIBITIO ALDEHYDES . BIOCHEMISTRY V. 49 8803 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 3O94 - NCA C6 H6 N2 O c1cc(cnc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 217 families.
1 3O94 - NCA C6 H6 N2 O c1cc(cnc1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 3O94 - NCA C6 H6 N2 O c1cc(cnc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NCA; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 NCA 1 1
2 UNU 0.433333 0.666667
3 0ON 0.428571 0.769231
4 3AB 0.411765 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3O94; Ligand: NCA; Similar sites found: 27
This union binding pocket(no: 1) in the query (biounit: 3o94.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5CSD ACD 0.03079 0.41659 1.25786
2 3U2U UDP 0.04848 0.40263 1.4218
3 4HIA FMN 0.01528 0.43215 1.70455
4 3WWC BUA 0.0113 0.40201 2.8436
5 1DQX BMP 0.02331 0.40506 3.31754
6 5CXX FER 0.005626 0.4239 3.79147
7 2FLI DX5 0.01535 0.41402 3.79147
8 3PB9 1BN 0.01197 0.40967 3.79147
9 4EN4 GT0 0.03378 0.41329 4.2654
10 4EN4 GT1 0.03378 0.41329 4.2654
11 4EN4 ATP 0.03378 0.41329 4.2654
12 1Q6O LG6 0.01702 0.40458 4.73934
13 2IMI GSH 0.01003 0.42449 5.21327
14 1QRP HH0 0.01421 0.42108 6.16114
15 5F3I 5UJ 0.04045 0.40047 6.63507
16 2WYA HMG 0.01346 0.42518 8.53081
17 4INB 1F6 0.02368 0.40338 8.90411
18 5U3B 7TD 0.03331 0.41221 9.00474
19 1XPK HMG 0.005089 0.44676 10.9005
20 2P53 NNG 0.02063 0.40774 11.3744
21 1HYE NAP 0.02501 0.4044 11.3744
22 4CCK OGA 0.008382 0.40555 11.8483
23 3I54 CMP 0.004261 0.43432 14.8594
24 3I59 N6R 0.02045 0.40374 14.8594
25 3R77 QLI 0.0000005778 0.63775 17.2249
26 1NF8 ISC 0.0000007348 0.51514 17.5355
27 2WT9 NIO 0.0000000001447 0.75873 43.128
Pocket No.: 2; Query (leader) PDB : 3O94; Ligand: NCA; 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: 3o94.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3O94; Ligand: NCA; 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: 3o94.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3O94; Ligand: NCA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3o94.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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