Receptor
PDB id Resolution Class Description Source Keywords
3OCU 1.35 Å EC: 3.1.3.2 STRUCTURE OF RECOMBINANT HAEMOPHILUS INFLUENZAE E(P4) ACID P MUTANT D66N COMPLEXED WITH NMN HAEMOPHILUS INFLUENZAE HYDROLASE OUTER MEMBRANE
Ref.: RECOGNITION OF NUCLEOSIDE MONOPHOSPHATE SUBSTRATES HAEMOPHILUS INFLUENZAE CLASS C ACID PHOSPHATASE. J.MOL.BIOL. V. 404 639 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:263;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
NMN A:2003;
Valid;
none;
submit data
335.227 C11 H16 N2 O8 P c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3OCZ 1.35 Å EC: 3.1.3.2 STRUCTURE OF RECOMBINANT HAEMOPHILUS INFLUENZAE E(P4) ACID P COMPLEXED WITH THE INHIBITOR ADENOSINE 5-O-THIOMONOPHOSPHAT HAEMOPHILUS INFLUENZAE HYDROLASE OUTER MEMBRANE HYDROLASE-HYDROLASE INHIBITOR COM
Ref.: STRUCTURAL BASIS OF THE INHIBITION OF CLASS C ACID PHOSPHATASES BY ADENOSINE 5'-PHOSPHOROTHIOATE. FEBS J. V. 278 4374 2011
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3OCW - 3AM C10 H14 N5 O7 P c1nc(c2c(n....
2 3OCV - AMP C10 H14 N5 O7 P c1nc(c2c(n....
3 3OCZ Ki = 0.035 uM SRA C10 H14 N5 O6 P S c1nc(c2c(n....
4 3SF0 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
5 3OCX - 2AM C10 H14 N5 O7 P c1nc(c2c(n....
6 3OCU - NMN C11 H16 N2 O8 P c1cc(c[n+]....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3OCW - 3AM C10 H14 N5 O7 P c1nc(c2c(n....
2 3OCV - AMP C10 H14 N5 O7 P c1nc(c2c(n....
3 3OCZ Ki = 0.035 uM SRA C10 H14 N5 O6 P S c1nc(c2c(n....
4 3SF0 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
5 3OCX - 2AM C10 H14 N5 O7 P c1nc(c2c(n....
6 3OCU - NMN C11 H16 N2 O8 P c1cc(c[n+]....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3OCW - 3AM C10 H14 N5 O7 P c1nc(c2c(n....
2 3OCV - AMP C10 H14 N5 O7 P c1nc(c2c(n....
3 3OCZ Ki = 0.035 uM SRA C10 H14 N5 O6 P S c1nc(c2c(n....
4 3SF0 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
5 3OCX - 2AM C10 H14 N5 O7 P c1nc(c2c(n....
6 3OCU - NMN C11 H16 N2 O8 P c1cc(c[n+]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NMN; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 NMN 1 1
2 NNR 0.693548 0.818182
3 NCN 0.647887 0.892308
4 A7R 0.56383 0.863014
5 NAD IBO 0.524752 0.861111
6 8ID 0.524752 0.807692
7 NAD TDB 0.524752 0.861111
8 NGD 0.514563 0.831169
9 NHD 0.509434 0.875
10 NAD 0.509434 0.875
11 NAJ 0.504762 0.875
12 NDO 0.491071 0.888889
13 NAP 0.486726 0.888889
14 NFD 0.486239 0.828947
15 NBP 0.465517 0.831169
16 DND 0.461538 0.851351
17 A3D 0.421053 0.863014
18 N01 0.417391 0.849315
19 AMP NAD 0.415929 0.849315
20 CH 0.407407 0.849315
21 NA0 0.404959 0.876712
Similar Ligands (3D)
Ligand no: 1; Ligand: NMN; Similar ligands found: 109
No: Ligand Similarity coefficient
1 IMP 0.9419
2 AMP 0.9397
3 RVP 0.9374
4 G 0.9355
5 CNU 0.9351
6 5HM 0.9278
7 5GP 0.9252
8 DU 0.9234
9 U5P 0.9211
10 TMP 0.9201
11 5FU 0.9200
12 5BU 0.9196
13 U 0.9194
14 FMP 0.9162
15 5HU 0.9159
16 TKW 0.9155
17 XMP 0.9153
18 UMP 0.9150
19 C 0.9141
20 C2R 0.9140
21 C5P 0.9138
22 SRA 0.9132
23 IMU 0.9114
24 71V 0.9111
25 IRP 0.9110
26 UP6 0.9110
27 UFP 0.9107
28 PFU 0.9106
29 AMZ 0.9103
30 G7M 0.9103
31 NYM 0.9096
32 NIA 0.9094
33 QBT 0.9086
34 DG 0.9085
35 MZP 0.9079
36 FDM 0.9069
37 5IU 0.9061
38 D5M 0.9052
39 9L3 0.9051
40 BRU 0.9049
41 AS 0.9036
42 FNU 0.9035
43 DA 0.9008
44 DUS 0.8994
45 DGP 0.8993
46 PSU 0.8984
47 8OP 0.8974
48 6MA 0.8968
49 E8B 0.8968
50 DCM 0.8961
51 QIU 0.8958
52 H2U 0.8953
53 16B 0.8943
54 CAR 0.8941
55 6MZ 0.8935
56 8OG 0.8916
57 8GM 0.8911
58 BVP 0.8907
59 8BR 0.8900
60 ZAS 0.8897
61 EFX 0.8895
62 A3N 0.8893
63 U4S 0.8887
64 6CG 0.8886
65 T3S 0.8869
66 MLO 0.8864
67 FN5 0.8844
68 N5O 0.8840
69 J7C 0.8828
70 FYK 0.8826
71 6OG 0.8819
72 6RE 0.8810
73 UMC 0.8805
74 ICR 0.8801
75 D4M 0.8796
76 2DT 0.8796
77 DC 0.8795
78 AIR 0.8790
79 Z8B 0.8784
80 DDN 0.8782
81 8EQ 0.8772
82 5CM 0.8762
83 NEC 0.8748
84 BMP 0.8735
85 7D5 0.8726
86 1BJ 0.8724
87 MTA 0.8711
88 DOC 0.8711
89 MTM 0.8697
90 3F5 0.8693
91 EU2 0.8688
92 BMQ 0.8685
93 O7E 0.8674
94 ATM 0.8654
95 U3S 0.8651
96 U1S 0.8644
97 CZV 0.8640
98 K6B 0.8635
99 FGR 0.8633
100 LIT 0.8632
101 NUP 0.8628
102 SU1 0.8614
103 IRN 0.8613
104 U2S 0.8610
105 4ZK 0.8594
106 S5P 0.8568
107 MCF 0.8552
108 ADP 0.8537
109 581 0.8533
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3OCZ; Ligand: SRA; 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: 3ocz.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3OCZ; Ligand: SRA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3ocz.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback