Receptor
PDB id Resolution Class Description Source Keywords
4UOC 2.46 Å NON-ENZYME: OTHER COMPETENCE OR DAMAGE-INDUCIBLE PROTEIN CINA FROM THERMUS THE THERMUS THERMOPHILUS UNKNOWN FUNCTION COMPETENCE DAMAGE NAD RECYCLING
Ref.: STRUCTURE AND MECHANISM OF THE BIFUNCTIONAL CINA EN FROM THERMUS THERMOPHILUS J.BIOL.CHEM. V. 289 33187 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NCN A:400;
B:400;
 Valid;
Valid;
 none;
none;
 submit data
335.204 C11 H14 N O9 P c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UUW 1.98 Å NON-ENZYME: OTHER COMPETENCE OR DAMAGE-INDUCIBLE PROTEIN CINA FROM THERMUS THE THERMUS THERMOPHILUS HB8 BIOSYNTHETIC PROTEIN COMPETENCE DAMAGE NAD RECYCLING
Ref.: STRUCTURE AND MECHANISM OF THE BIFUNCTIONAL CINA EN FROM THERMUS THERMOPHILUS J.BIOL.CHEM. V. 289 33187 2014
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4UUX - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
2 4UOC - NCN C11 H14 N O9 P c1cc(c[n+]....
3 4UUW - AMP C10 H14 N5 O7 P c1nc(c2c(n....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4UUX - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
2 4UOC - NCN C11 H14 N O9 P c1cc(c[n+]....
3 4UUW - AMP C10 H14 N5 O7 P c1nc(c2c(n....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4UUX - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
2 4UOC - NCN C11 H14 N O9 P c1cc(c[n+]....
3 4UUW - AMP C10 H14 N5 O7 P c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NCN; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 NCN 1 1
2 NMN 0.647887 0.892308
3 DND 0.53 0.808219
4 NNR 0.492958 0.742424
5 8ID 0.462264 0.74359
6 A7R 0.45098 0.794521
7 NAD IBO 0.435185 0.791667
8 NAD TDB 0.435185 0.791667
9 NAJ 0.432432 0.780822
10 NAD 0.424779 0.805556
11 NHD 0.424779 0.805556
12 NFD 0.417391 0.763158
13 A3D 0.417391 0.794521
14 NGD 0.414414 0.74359
15 NBP 0.413223 0.74359
16 AMP NAD 0.412281 0.805556
17 N01 0.401709 0.780822
18 NDO 0.4 0.794521
Similar Ligands (3D)
Ligand no: 1; Ligand: NCN; Similar ligands found: 98
No: Ligand Similarity coefficient
1 AMP 0.9424
2 CNU 0.9356
3 G 0.9315
4 IMP 0.9309
5 5GP 0.9288
6 C2R 0.9231
7 8BR 0.9229
8 DU 0.9224
9 TMP 0.9209
10 C5P 0.9197
11 U 0.9195
12 U5P 0.9190
13 5HU 0.9166
14 DA 0.9157
15 UFP 0.9146
16 5FU 0.9141
17 5BU 0.9136
18 TKW 0.9135
19 UMP 0.9130
20 BRU 0.9125
21 AMZ 0.9120
22 C 0.9115
23 NIA 0.9103
24 FMP 0.9101
25 5CM 0.9094
26 PFU 0.9060
27 5IU 0.9049
28 QBT 0.9033
29 FNU 0.9029
30 IMU 0.9014
31 XMP 0.9007
32 NYM 0.9004
33 DUS 0.8991
34 8OP 0.8988
35 IRP 0.8981
36 6MA 0.8975
37 H2U 0.8973
38 2DT 0.8973
39 D4M 0.8973
40 DCM 0.8960
41 D5M 0.8951
42 CAR 0.8942
43 DGP 0.8934
44 CH 0.8928
45 FN5 0.8928
46 5HM 0.8912
47 6MZ 0.8906
48 BVP 0.8900
49 9L3 0.8890
50 FDM 0.8884
51 AS 0.8877
52 6CG 0.8875
53 QIU 0.8871
54 N5O 0.8867
55 DG 0.8859
56 ZAS 0.8857
57 71V 0.8857
58 T3S 0.8854
59 UMC 0.8850
60 J7C 0.8830
61 93A 0.8825
62 M8Q 0.8823
63 U4S 0.8807
64 6OG 0.8801
65 8GM 0.8799
66 6RE 0.8799
67 NEC 0.8796
68 DC 0.8795
69 16B 0.8789
70 Z8B 0.8772
71 AOC 0.8771
72 PSU 0.8769
73 EU2 0.8765
74 NWQ 0.8747
75 7D5 0.8746
76 MTA 0.8737
77 8EQ 0.8736
78 SU1 0.8734
79 ATM 0.8727
80 BMP 0.8724
81 BMQ 0.8722
82 G7M 0.8718
83 8OG 0.8712
84 FYK 0.8708
85 DOC 0.8701
86 NUP 0.8672
87 A3N 0.8660
88 DDN 0.8658
89 1QJ 0.8620
90 ICR 0.8615
91 43J 0.8610
92 PP3 0.8606
93 U3S 0.8604
94 4ZK 0.8592
95 U1S 0.8575
96 U2S 0.8570
97 CA0 0.8562
98 0JO 0.8543
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UUW; Ligand: AMP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4uuw.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback