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Receptor
PDB id Resolution Class Description Source Keywords
3BRE 2.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF P.AERUGINOSA PA3702 PSEUDOMONAS AERUGINOSA PROTEIN-NUCLEOTIDE COMPLEX SIGNALING PROTEIN
Ref.: PHOSPHORYLATION-INDEPENDENT REGULATION OF THE DIGUA CYCLASE WSPR. PLOS BIOL. V. 6 E67 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C2E A:360;
A:361;
B:360;
B:361;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
690.411 C20 H24 N10 O14 P2 c1nc2...
MG A:359;
B:359;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3BRE 2.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF P.AERUGINOSA PA3702 PSEUDOMONAS AERUGINOSA PROTEIN-NUCLEOTIDE COMPLEX SIGNALING PROTEIN
Ref.: PHOSPHORYLATION-INDEPENDENT REGULATION OF THE DIGUA CYCLASE WSPR. PLOS BIOL. V. 6 E67 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 3BRE - C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 3BRE - C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 3BRE - C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
2 3I5C - C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: C2E; Similar ligands found: 57
No: Ligand ECFP6 Tc MDL keys Tc
1 35G 1 0.986111
2 C2E 1 1
3 PCG 1 0.986111
4 4BW 0.806818 1
5 1YD 0.806818 1
6 5GP 5GP 0.743902 0.958904
7 4UR 0.731959 1
8 6SW 0.627907 0.944444
9 1YC 0.616162 0.972222
10 6J7 0.58427 0.934211
11 CMP 0.534091 0.902778
12 2BA 0.534091 0.916667
13 GMP 0.53012 0.828947
14 1SY 0.495575 1
15 SGP 0.483871 0.825
16 6SZ 0.483871 0.916667
17 3GP 0.478261 0.92
18 1OR 0.474747 0.741176
19 G 0.468085 0.933333
20 5GP 0.468085 0.933333
21 7CH 0.467391 0.888889
22 6SX 0.462366 0.861111
23 6JR 0.457944 0.944444
24 G2R 0.457143 0.886076
25 GPX 0.451923 0.894737
26 GP3 0.44898 0.947368
27 2GP 0.446809 0.907895
28 GP2 0.444444 0.886076
29 GDP 0.444444 0.921053
30 GNH 0.44 0.909091
31 P2G 0.4375 0.881579
32 G2P 0.436893 0.886076
33 GMV 0.431373 0.897436
34 GTP 0.431373 0.921053
35 ALF 5GP 0.431373 0.841463
36 G1R 0.427184 0.909091
37 GCP 0.427184 0.897436
38 G3D 0.423077 0.933333
39 9GM 0.423077 0.897436
40 GSP 0.423077 0.875
41 GNP 0.423077 0.897436
42 GDP AF3 0.420561 0.841463
43 G4P 0.415094 0.933333
44 GAV 0.415094 0.886076
45 P1G 0.414141 0.87013
46 Y9Z 0.410714 0.833333
47 GCP G 0.409091 0.894737
48 GDP ALF 0.407407 0.841463
49 ALF GDP 0.407407 0.841463
50 N6R 0.40708 0.831169
51 N6S 0.40708 0.831169
52 G G 0.40708 0.947368
53 G3A 0.403509 0.947368
54 YGP 0.401786 0.876543
55 GPG 0.4 0.935065
56 G5P 0.4 0.947368
57 0O2 0.4 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3BRE; Ligand: C2E; Similar sites found with APoc: 138
This union binding pocket(no: 1) in the query (biounit: 3bre.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 3RIY NAD 1.0989
2 1NHX PEP 1.39665
3 1NHX FTB 1.39665
4 5L2M 6ZY 1.39665
5 1Z8O DEB 1.39665
6 1W6U HXC 1.67598
7 6FDF SAH 1.79641
8 2GCG NDP 1.81818
9 2R0N TGC 1.95531
10 1EZ0 NAP 1.95531
11 1KY8 NAP 1.95531
12 4I3V NAD 1.95531
13 2BJ4 OHT 1.98413
14 6F7L FAD 2.0362
15 5T9F TYR 2.21402
16 4XTX 590 2.22222
17 3Q9O NAD 2.23464
18 5AE2 FYC 2.23464
19 5AE2 FAD 2.23464
20 4NS3 NAD 2.23464
21 4NKW PLO 2.23464
22 1YQD NAP 2.23464
23 5F7J ADE 2.5
24 4B5P ACO 2.5
25 3VZ3 NAP 2.51397
26 3VZ3 SSN 2.51397
27 1O9J NAD 2.51397
28 2OD9 A1R NCA 2.5974
29 1LK7 DER 2.62009
30 1UDY CS8 2.7933
31 1UDY FAD 2.7933
32 5L13 6ZE 2.7933
33 3SSO SAH 2.7933
34 4DPL NAP 2.7933
35 3RG9 NDP 2.91667
36 1D2N ANP 2.94118
37 1Z2A GDP 2.97619
38 3EFV NAD 3.07263
39 3IWJ NAD 3.07263
40 4A0M NAD 3.07263
41 5ESO TDP 3.07263
42 5ESO ISC 3.07263
43 4I8P NAD 3.07263
44 2QE0 NAP 3.07263
45 4PXL NAD 3.07263
46 2PWY SAH 3.10078
47 3ZV6 4HB 3.20285
48 3ZV6 NAD 3.20285
49 4MCC 21X 3.25203
50 1XK9 P34 3.25581
51 3L2B B4P 3.26531
52 3HAZ NAD 3.35196
53 3UBM COA 3.35196
54 3AB3 GDP 3.35196
55 1HSK FAD 3.37423
56 2X24 X24 3.63128
57 1QPB TPP 3.63128
58 3NYQ MCA 3.63128
59 1ZDT PEF 3.73444
60 1YP0 PEF 3.76569
61 5UXH GFB 3.81471
62 5KY9 GDP 3.94366
63 4JWJ SAH 3.9604
64 4YWV SSN 4.18994
65 1ZK7 FAD 4.18994
66 2I0K FAD 4.18994
67 3B82 NAD 4.46927
68 1W0J ADP BEF 4.46927
69 1K0E TRP 4.46927
70 3BGD SAH 4.61538
71 4IBF 1D5 4.65116
72 3O0G 3O0 4.69799
73 3ITJ FAD 4.73373
74 4LH0 GLV 4.7486
75 4QYS PLP SEP 4.7486
76 6MVU K4V 4.7486
77 5U6C 7YS 4.7619
78 1BOB ACO 5
79 1IAU ACE ILE GLU PRO ASJ 5.02793
80 4ONQ SFG 5.04202
81 5NII FAD 5.17799
82 1YZQ GNP 5.29412
83 4WZ8 3W7 5.30726
84 1VGR COA 5.30726
85 2VJM COA 5.30726
86 3ZKI WZV 5.30726
87 2YPO PHE 5.30726
88 2Y5D NAP 5.58659
89 1YUC EPH 5.88235
90 5XKT GNP 6
91 1ZDU P3A 6.12245
92 5BSH PRO 6.13718
93 3MPI GRA 6.14525
94 5G5G FAD 6.14525
95 3JZ4 NAP 6.14525
96 2AOT 2PM 6.16438
97 4ZCC FAD 6.25
98 2UZ1 TPP 6.42458
99 3IAE D7K 6.42458
100 5DBV COA 6.42458
101 3EYA TDP 6.70391
102 1SAY PYR 6.70391
103 4B1X ATP 6.70391
104 1KXP ATP 6.70391
105 6DIO NAD 6.75991
106 2D0V PQQ 6.94444
107 4A0S NAP 6.98324
108 1Q19 SSC 6.98324
109 1NM5 NAP 7.26257
110 1NM5 NAD 7.26257
111 1QMG APX 7.26257
112 6GIN IR2 7.30897
113 2QV7 ADP 7.4184
114 2OOR TXP 7.47126
115 3RWO GDP 7.56757
116 2CNE DFJ 7.89474
117 1F76 FMN 8.03571
118 4ZOH FAD 8.37989
119 5ZW7 FAD 8.65922
120 4PO2 ASN ARG LEU LEU LEU THR GLY 8.65922
121 5FI4 5XV 8.66873
122 1BW9 PPY 8.70786
123 2VBF TPP 8.93855
124 4F07 FAD 8.94737
125 2HF9 GSP 9.29204
126 4X60 3XV 9.71429
127 6GE9 ACO 9.77654
128 2PYY GLU 10.5263
129 2IMP NAI 10.6145
130 3CX8 GSP 10.8374
131 2HV8 GTP 10.9375
132 5Z1N PEF 11.3095
133 1DJL NAP 12.5604
134 1TID ATP 13.9706
135 1D4O NAP 14.1304
136 4I9B NAD 14.8936
137 4MGB XDH 15.6863
138 4URS C2E 48.9362
Pocket No.: 2; Query (leader) PDB : 3BRE; Ligand: C2E; 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: 3bre.bio1) has 3 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3BRE; Ligand: C2E; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3bre.bio1) has 3 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3BRE; Ligand: C2E; Similar sites found with APoc: 61
This union binding pocket(no: 4) in the query (biounit: 3bre.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 6B5G CQY 1.95531
2 6B5G NAD 1.95531
3 3RHJ NAP 2.23464
4 3ZOK NAD 2.23464
5 1PVN MZP 2.23464
6 5UY8 AMZ 2.23464
7 1TT8 PHB 2.43902
8 5IUW IAC 2.51397
9 4KWD JF2 2.54777
10 1SZD APR 2.6936
11 1F0X FAD 2.7933
12 1GR0 NAD 2.7933
13 1ADO 13P 2.7933
14 1XAJ NAD 2.82486
15 1XAJ CRB 2.82486
16 1OD3 BGC BGC 2.97619
17 4OOE NDP 3.21782
18 5WB6 9ZM 3.27869
19 3TDC 0EU 3.35196
20 2X7J TPP 3.35196
21 1Y8Q ATP 3.46821
22 5LD8 6U5 3.63128
23 4L6C 0BT 4.45545
24 5K4W THR 4.6729
25 2Q0L FAD 4.82315
26 1NAA 6FA 5.02793
27 3SBD GNP 5.34759
28 2C6Q IMP 5.41311
29 4CBX ATP 5.51181
30 1YOK P6L 5.85938
31 3RFV NAI 5.99251
32 4P8K FAD 6.70391
33 4P8K 38C 6.70391
34 2A42 ATP 6.70391
35 4PL8 ATP 6.70391
36 2FXU ATP 6.70391
37 2A40 ATP 6.70391
38 2A3Z ATP 6.70391
39 2D1K ATP 6.70391
40 2Q97 ATP 6.70391
41 3SJH LAR 6.70391
42 3SJH ATP 6.70391
43 2QE4 JJ3 6.85484
44 3MN9 ATP 6.98324
45 4H03 LAR 6.98324
46 4H03 ATP 6.98324
47 5O1I 9GH 7.76256
48 3KF3 FRU 7.82123
49 2LBD REA 8.2397
50 6G5J EM8 8.48485
51 4OHB 5HM 8.94737
52 3ABI NAD 9.21788
53 1FCZ 156 9.3617
54 1WDK ACO 9.49721
55 5N7O 69Y 9.50226
56 1F5N GNP 10.6145
57 2CIG 1DG 10.6918
58 3UUA 0CZ 15.9363
59 1N62 MCN 16.6667
60 2PBD ATP 23.2558
61 1FFU CDP 26.9939
Pocket No.: 5; Query (leader) PDB : 3BRE; Ligand: C2E; Similar sites found with APoc: 3
This union binding pocket(no: 5) in the query (biounit: 3bre.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 1EP2 ORO 3.06513
2 1EP2 FMN 3.06513
3 2UUU FAD 3.63128
Pocket No.: 6; Query (leader) PDB : 3BRE; Ligand: C2E; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3bre.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3BRE; Ligand: C2E; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3bre.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3BRE; Ligand: C2E; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3bre.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3BRE; Ligand: C2E; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 3bre.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 3BRE; Ligand: C2E; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 3bre.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 3BRE; Ligand: C2E; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 3bre.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 3BRE; Ligand: C2E; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 3bre.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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