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Receptor
PDB id Resolution Class Description Source Keywords
4ETZ 2.05 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PELD 158-CT FROM PSEUDOMONAS AERUGINOSA PSEUDOMONAS AERUGINOSA C-DI-GMP SIGNALING PROTEIN
Ref.: STRUCTURES OF THE PELD CYCLIC DIGUANYLATE EFFECTOR IN PELLICLE FORMATION IN PSEUDOMONAS AERUGINOSA PAO J.BIOL.CHEM. V. 287 30191 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C2E A:501;
B:501;
Valid;
Valid;
none;
none;
Kd ~ 0.5 uM
690.411 C20 H24 N10 O14 P2 c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ETZ 2.05 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PELD 158-CT FROM PSEUDOMONAS AERUGINOSA PSEUDOMONAS AERUGINOSA C-DI-GMP SIGNALING PROTEIN
Ref.: STRUCTURES OF THE PELD CYCLIC DIGUANYLATE EFFECTOR IN PELLICLE FORMATION IN PSEUDOMONAS AERUGINOSA PAO J.BIOL.CHEM. V. 287 30191 2012
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4ETZ Kd ~ 0.5 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
2 4EU0 Kd ~ 0.5 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
3 4DN0 Kd = 1.9 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
4 4EUV Kd ~ 0.5 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4ETZ Kd ~ 0.5 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
2 4EU0 Kd ~ 0.5 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
3 4DN0 Kd = 1.9 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
4 4EUV Kd ~ 0.5 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4ETZ Kd ~ 0.5 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
2 4EU0 Kd ~ 0.5 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
3 4DN0 Kd = 1.9 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
4 4EUV Kd ~ 0.5 uM 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 : 4ETZ; Ligand: C2E; Similar sites found with APoc: 103
This union binding pocket(no: 1) in the query (biounit: 4etz.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 4WG0 CHD None
3 6CHP F0Y None
4 1UO4 PIH None
5 2GJ3 FAD None
6 3KP6 SAL None
7 4O4K 2PK 1.3468
8 4UDB CV7 1.47059
9 3WQM B29 1.6835
10 1GV0 NAD 2.0202
11 1NP7 FAD 2.3569
12 2VNI FAD 2.57353
13 2VNI A2P 2.57353
14 3GZ9 D32 2.60223
15 5DLY 5D7 2.63158
16 3ND6 ATP 2.6936
17 1W96 S1A 2.6936
18 1UXG NAD 2.6936
19 1UXG FUM 2.6936
20 4NFN 2KC 2.6936
21 2BW7 ECS 2.73973
22 2J07 HDF 2.85714
23 2J07 FAD 2.85714
24 1KQN NAD 2.86738
25 2DXU BT5 2.97872
26 4UCC ZKW 3.00429
27 1ZPD CIT 3.0303
28 4DQ2 BTX 3.0303
29 1SR7 MOF 3.0888
30 4X7G NAP 3.18725
31 3GN8 DEX 3.21285
32 5U6C 7YS 3.367
33 4U63 FAD 3.367
34 1WM1 PTB 3.367
35 1WDA BAG 3.367
36 1HBK MYR 3.37079
37 2YI0 YI0 3.49345
38 5O0B 9FE 3.7037
39 2C94 TSF 3.75
40 1WS5 MMA 3.7594
41 1UGW GAL 3.7594
42 1UGY GLA GLC 3.7594
43 1JAC AMG 3.7594
44 1WS4 GYP 3.7594
45 1KUJ MMA 3.7594
46 4YMX ARG 3.84615
47 5HCV 60R 3.89105
48 2A3I C0R 3.95257
49 5OCA 9QZ 3.96825
50 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 4
51 3V66 D3A 4.0404
52 1RDT 570 4.0404
53 1Q0H NDP 4.0404
54 5NM7 GLY 4.13534
55 1F9A ATP 4.16667
56 1FM9 570 4.41176
57 5TWO 7MV 4.41176
58 3G9E RO7 4.42804
59 1YF4 CYS TYR PHE GLN ASN CYS PRO ARG GLY NH2 4.4843
60 4DE3 DN8 4.56274
61 4DE2 DN3 4.56274
62 2GWH PCI 4.7138
63 1U3D FAD 4.7138
64 4I6G FAD 4.7138
65 1JGS SAL 5.07246
66 4MGA 27L 5.4902
67 5LX9 OLB 5.6338
68 4RW3 PLM 5.72391
69 5XFV FMN 5.72391
70 1LLO NAA NAA AMI 5.86081
71 1Y60 H4M 5.91716
72 2QE4 JJ3 6.04839
73 3G08 FEE 6.06061
74 2ZRU FMN 6.06061
75 4MUS 2D8 6.16114
76 4MUS LY0 6.16114
77 3QVP FAD 6.39731
78 4YRY FAD 6.39731
79 1Q7E MET 6.54206
80 6CB2 OLC 6.73401
81 3ABA FLI 6.73401
82 5LE1 6UW 7.07071
83 6EAC ANP 7.17213
84 1U2Z SAH 7.40741
85 1XZ3 ICF 7.47126
86 4OGQ UMQ 8.82353
87 1DTL BEP 9.93789
88 2B9W FAD 10.101
89 3VPB ADP 10.7143
90 5ZI2 ADP 10.7744
91 5N87 N66 11.1111
92 4QC6 30N 11.7318
93 3ML1 MGD 13.1313
94 2E9L BGC 15.8249
95 2E9L OLA 15.8249
96 2E9L PLM 15.8249
97 4O4Z N2O 16.2338
98 1DKF BMS 17.0213
99 1SIV PSI 17.1717
100 5K13 6Q7 21.9512
101 5Z84 CHD 34.0426
102 5ZCO CHD 34.0426
103 5W97 CHD 34.0426
Pocket No.: 2; Query (leader) PDB : 4ETZ; Ligand: C2E; Similar sites found with APoc: 84
This union binding pocket(no: 2) in the query (biounit: 4etz.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1FCZ 156 1.2766
2 1RVV INI 1.2987
3 5L7G 6QE 1.3468
4 5GUD 2IT 1.6835
5 5GUD NDP 1.6835
6 2WOE AR6 1.6835
7 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 1.8315
8 3QJ4 FAD 2.0202
9 5DX1 SFG 2.0202
10 2QCD U5P 2.30769
11 1YUC EPH 2.35294
12 5Y72 DST 2.3569
13 6FS8 E4Z 2.43902
14 4IZC 1GZ 2.54545
15 3MKN DNB 2.6936
16 4DXD 9PC 2.6936
17 4GKV NAD 2.6936
18 2P4S DIH 3.0303
19 6C5B SAH 3.0303
20 1NU4 MLA 3.09278
21 2PX6 DH9 3.16456
22 4E2J MOF 3.2
23 5UFS 1TA 3.22581
24 1YRX FMN 3.30579
25 3C3N FMN 3.367
26 5MWY YNU 3.367
27 4HKP 16B 3.367
28 1I0B PEL 3.367
29 4HKP TKW 3.367
30 3MI2 PFU 3.367
31 1YOE RIB 3.367
32 2E2R 2OH 3.68852
33 2Q6B HR2 3.7037
34 2A8Y MTA 3.7037
35 2VAR ANP 3.7037
36 1O9P MLA 3.7037
37 4M4Q 21A 3.73444
38 1Q0H FOM 4.0404
39 2HFP NSI 4.25532
40 5XWC 8GL 4.3771
41 5XWC NAP 4.3771
42 5XWC 2IT 4.3771
43 5BVT PAM 4.47761
44 5W7U GY8 4.56853
45 6CI9 NAP 4.6332
46 1M2Z DEX 4.66926
47 2AX9 BHM 4.6875
48 4P6X HCY 4.70588
49 4URN NOV 4.7138
50 5VLC HSO 4.7138
51 1UM0 FMN 4.7138
52 2WKW W22 5.05051
53 2QZO KN1 5.42636
54 4MGB XDH 5.4902
55 4MG7 27H 5.4902
56 4B5P ACO 5.5
57 1XAP TTB 5.61798
58 4DM8 REA 5.61798
59 3LVW GSH 5.72391
60 3WGT FAD 5.72391
61 2ZPA ADP 6.06061
62 2GMH FAD 6.06061
63 1UWK URO 6.06061
64 1UWK NAD 6.06061
65 5I34 IMP 6.06061
66 2ZL4 ALA ALA ALA ALA 6.12245
67 3FRQ ERY 6.15385
68 4QDF 30Q 6.39731
69 2HZY DHJ 7.07071
70 5AHM IMP 9.09091
71 1Z83 AP5 9.18367
72 4PIV NDP 9.42761
73 4Q9N NAI 9.76431
74 5X1M THG 10.101
75 5X1M DHB 10.101
76 1T3Q FAD 12.5
77 2C6Q IMP 12.7946
78 3RMK BML 13.1313
79 5C2H 4PX 14.4781
80 5WKC FAD 16.1616
81 1PVN MZP 18.5185
82 3KMZ EQO 20.3008
83 5NWD 9C8 20.4082
84 5DX0 SFG 30
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