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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...
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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 293 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 250 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 204 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 with APoc: 63
This union binding pocket(no: 1) in the query (biounit: 3o94.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 3D78 NBB None
2 4R57 ACO 1.13636
3 5CSD ACD 1.25786
4 5ZUN 9JX 1.4218
5 3U2U UDP 1.4218
6 4HIA FMN 1.70455
7 2R5T ANP 1.89573
8 4CYD CMP 2.36967
9 3WWC BUA 2.8436
10 3H86 AP5 3.125
11 4V24 GYR 3.31754
12 1DQX BMP 3.31754
13 5HWO HMG 3.79147
14 5CXX FER 3.79147
15 6FYZ EBE 3.79147
16 2FLI DX5 3.79147
17 3PB9 1BN 3.79147
18 3RC1 TLO 3.79147
19 3RC1 NAP 3.79147
20 2QCD U5P 3.79147
21 1V97 MTE 4.2654
22 4EN4 ATP 4.2654
23 4EN4 GT0 4.2654
24 4EN4 GT1 4.2654
25 5K4W NAI 4.2654
26 4BX7 B4F 4.51128
27 3RUV ANP 4.73934
28 5W19 9TD 4.73934
29 1Q6O LG6 4.73934
30 4CSD MFU 4.73934
31 5B0I BOG 4.73934
32 2IMI GSH 5.21327
33 3H78 BE2 5.6872
34 5LXB 7A9 5.6872
35 1QRP HH0 6.16114
36 5F3I 5UJ 6.63507
37 1X9I G6Q 7.58294
38 2WYA HMG 8.53081
39 4INB 1F6 8.90411
40 5U3B 7TD 9.00474
41 1U1W 3HA 9.95261
42 3WMX NAD 9.95261
43 4NJS G08 10.101
44 1XPK HMG 10.9005
45 5YJF 8WO 10.9005
46 5YJF SAH 10.9005
47 5YJI SAH 10.9005
48 5YJI 8WO 10.9005
49 5Z75 NAD 11.3744
50 2P53 NNG 11.3744
51 1HYE NAP 11.3744
52 4CCK OGA 11.8483
53 4CCO OGA 11.8483
54 3T50 FMN 13.2812
55 3I54 CMP 14.8594
56 3I59 N6R 14.8594
57 3R77 QLI 17.2249
58 1NF8 ISC 17.5355
59 5GLN XYP XYP XYP 17.5355
60 5GLN XYS 17.5355
61 4BXF AKG 18.9573
62 2PVN P63 19.9052
63 2WT9 NIO 43.128
Pocket No.: 2; Query (leader) PDB : 3O94; Ligand: NCA; Similar sites found with APoc: 22
This union binding pocket(no: 2) in the query (biounit: 3o94.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 6GBV FMN None
2 5DK4 ATP 2.36967
3 4XT8 NAP 2.8436
4 5HES 032 3.31754
5 4OOE NDP 3.79147
6 4L3L 5FI 4.73934
7 1W8S FBP 4.73934
8 4JX1 CAM 4.73934
9 3SAO NKN 5.625
10 3KFC 61X 5.6872
11 5MR6 FAD 5.6872
12 1TKK ALA GLU 6.16114
13 4WN5 MVC 7.82609
14 6GBX S77 8.53081
15 2UZ2 BTN 9.23077
16 1XNG ATP 9.47867
17 6A3J NAI 9.95261
18 1XPM HMG 10.9005
19 5XWV 8H6 13.2701
20 2BR6 HSL 14.6919
21 2FR6 CTN 17.8082
22 1IR2 CAP 24.2857
Pocket No.: 3; Query (leader) PDB : 3O94; Ligand: NCA; Similar sites found with APoc: 12
This union binding pocket(no: 3) in the query (biounit: 3o94.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 1RKD ADP 2.36967
2 1RKD RIB 2.36967
3 2XK9 XK9 3.31754
4 4EKV BTN 4.40252
5 3SI2 PBD 5.6872
6 1I06 TZL 6.11111
7 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 6.12245
8 1RBL CAP 6.42202
9 3B1Q NOS 9.95261
10 5JBX COA 11.3744
11 1WPQ NAD 11.8483
12 2WPU KYT 13.8365
Pocket No.: 4; Query (leader) PDB : 3O94; Ligand: NCA; Similar sites found with APoc: 7
This union binding pocket(no: 4) in the query (biounit: 3o94.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 3RUU 37G 4.2654
2 2AG5 NAD 4.2654
3 4WNP 3RJ 5.57491
4 4O1Z MXM 7.58294
5 4M5P FMN 8.05687
6 2IUW AKG 9.95261
7 5ODT ADP 19.5652
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