Receptor
PDB id Resolution Class Description Source Keywords
4RT1 1.7 Å NON-ENZYME: OTHER STRUCTURE OF THE ALG44 PILZ DOMAIN (R95A MUTANT) FROM PSEUDO AERUGINOSA PAO1 IN COMPLEX WITH C-DI-GMP PSEUDOMONAS AERUGINOSA PILZ DOMAIN C-DI-GMP RECEPTOR PROTEIN BINDING
Ref.: DIMERIC C-DI-GMP IS REQUIRED FOR POST-TRANSLATIONAL REGULATION OF ALGINATE PRODUCTION IN PSEUDOMONAS AE J.BIOL.CHEM. V. 290 12451 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C2E A:201;
B:201;
C:201;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 0.73 uM
690.411 C20 H24 N10 O14 P2 c1nc2...
CL A:202;
Invalid;
none;
submit data
35.453 Cl [Cl-]
NA B:202;
Part of Protein;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4RT1 1.7 Å NON-ENZYME: OTHER STRUCTURE OF THE ALG44 PILZ DOMAIN (R95A MUTANT) FROM PSEUDO AERUGINOSA PAO1 IN COMPLEX WITH C-DI-GMP PSEUDOMONAS AERUGINOSA PILZ DOMAIN C-DI-GMP RECEPTOR PROTEIN BINDING
Ref.: DIMERIC C-DI-GMP IS REQUIRED FOR POST-TRANSLATIONAL REGULATION OF ALGINATE PRODUCTION IN PSEUDOMONAS AE J.BIOL.CHEM. V. 290 12451 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4RT1 Kd = 0.73 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
2 4RT0 Kd = 3.13 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4RT1 Kd = 0.73 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
2 4RT0 Kd = 3.13 uM 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 922 families.
1 4RT1 Kd = 0.73 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
2 4RT0 Kd = 3.13 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: C2E; Similar ligands found: 59
No: Ligand ECFP6 Tc MDL keys Tc
1 PCG 1 0.986111
2 35G 1 0.986111
3 C2E 1 1
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 2BA 0.534091 0.916667
12 CMP 0.534091 0.902778
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 5GP 0.468085 0.933333
20 G 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 GDP BEF 0.445545 0.851852
29 GDP 0.444444 0.921053
30 GP2 0.444444 0.886076
31 GNH 0.44 0.909091
32 P2G 0.4375 0.881579
33 G2P 0.436893 0.886076
34 GDP MG 0.435644 0.873418
35 ALF 5GP 0.431373 0.841463
36 GTP 0.431373 0.921053
37 GMV 0.431373 0.897436
38 G1R 0.427184 0.909091
39 GCP 0.427184 0.897436
40 GNP 0.423077 0.897436
41 GSP 0.423077 0.875
42 G3D 0.423077 0.933333
43 GDP AF3 0.420561 0.841463
44 BEF GDP 0.419048 0.841463
45 GTP MG 0.419048 0.873418
46 GCP G 0.415094 0.884615
47 G4P 0.415094 0.933333
48 GAV 0.415094 0.886076
49 P1G 0.414141 0.87013
50 Y9Z 0.410714 0.833333
51 G G 0.409091 0.934211
52 GDP ALF 0.407407 0.841463
53 N6R 0.40708 0.831169
54 N6S 0.40708 0.831169
55 G3A 0.403509 0.947368
56 YGP 0.401786 0.876543
57 G5P 0.4 0.947368
58 0O2 0.4 0.933333
59 GPG 0.4 0.935065
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4RT1; Ligand: C2E; Similar sites found: 122
This union binding pocket(no: 1) in the query (biounit: 4rt1.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4DSU BZI 0.0002331 0.50546 None
2 2W5P CL8 0.001311 0.47149 None
3 1ZB6 GST 0.0009386 0.46251 None
4 4FE2 AIR 0.0007989 0.46028 None
5 4WNK 453 0.001097 0.45934 None
6 5ML3 DL3 0.004909 0.43737 None
7 4CQE CQE 0.00556 0.43476 None
8 1ZB6 DIN 0.003811 0.43253 None
9 1YXM ADE 0.004132 0.42785 None
10 1SBR VIB 0.007083 0.42453 None
11 3NZ1 3NY 0.007468 0.42203 None
12 1I7M CG 0.008118 0.41676 None
13 2BOS GLA GAL GLC 0.01976 0.41009 None
14 5LYH 7B8 0.0142 0.40951 None
15 5LJB RTL 0.007509 0.40771 None
16 2BOS GLA GAL GLC NBU 0.02256 0.40091 None
17 3EFS BTN 0.001191 0.42208 1.28755
18 5U98 1KX 0.03288 0.41233 1.78571
19 1QKQ MAN 0.001408 0.45997 2.67857
20 5F7J ADE 0.004675 0.43477 2.67857
21 5EOB 5QQ 0.02553 0.41453 2.67857
22 3KDN CAP 0.03609 0.40395 2.67857
23 5FUI APY 0.0001318 0.50994 3.57143
24 5C5H 4YB 0.007351 0.41777 3.57143
25 4YLL 4E3 0.00753 0.41113 3.57143
26 5XDT ZI7 0.01255 0.40691 3.57143
27 2YKL NLD 0.003179 0.40663 3.57143
28 1U72 NDP 0.03989 0.40468 3.57143
29 1U72 MTX 0.03989 0.40468 3.57143
30 5BVE 4VG 0.001747 0.47782 4.46429
31 1O9J NAD 0.00817 0.41967 4.46429
32 5MX4 HPA 0.009461 0.41744 4.46429
33 5H2U 1N1 0.003808 0.41495 4.46429
34 4LOO SB4 0.006072 0.40803 4.46429
35 5TVF CGQ 0.01224 0.408 4.46429
36 2XG5 EC2 0.008214 0.40312 4.46429
37 2XG5 EC5 0.008214 0.40312 4.46429
38 5W10 CMP 0.009829 0.40058 4.46429
39 5LVP ATP 0.004819 0.40007 4.46429
40 1NU4 MLA 0.02633 0.40807 5.15464
41 2CJU PHX 0.001028 0.47582 5.35714
42 5KJW 53C 0.000003225 0.47367 5.35714
43 3MVH WFE 0.000814 0.46542 5.35714
44 4WOE ADP 0.00196 0.45571 5.35714
45 1OSS BEN 0.004554 0.43418 5.35714
46 2GQS C2R 0.002524 0.42715 5.35714
47 3UW5 MAA CHG PRO 0DQ 0.007455 0.4256 5.35714
48 4GID 0GH 0.04086 0.42318 5.35714
49 2CYC TYR 0.01555 0.41063 5.35714
50 2JLD AG1 0.01518 0.4093 5.35714
51 3UDZ ADP 0.006639 0.40826 5.35714
52 3ZJX BOG 0.01749 0.40695 5.35714
53 1G51 AMO 0.01328 0.40577 5.35714
54 5XLY C2E 0.00000000003203 0.74931 6.25
55 2GU8 796 0.00008092 0.54064 6.25
56 4L3L 5FI 0.0001003 0.50807 6.25
57 5EW9 5VC 0.001752 0.49765 6.25
58 1RE8 BD2 0.001857 0.46524 6.25
59 5N87 N66 0.001257 0.4634 6.25
60 2QCS ANP 0.009905 0.41029 6.25
61 2IVD ACJ 0.00783 0.4088 6.25
62 4I8P NAD 0.01806 0.40682 6.25
63 5HCY 60D 0.03014 0.4038 6.25
64 3FHI ANP 0.01517 0.40167 6.25
65 4YEF 4CQ 0.01446 0.40914 6.74157
66 3OV6 MK0 0.00004388 0.52664 7.14286
67 3G5D 1N1 0.01038 0.43498 7.14286
68 3A16 PXO 0.007614 0.42207 7.14286
69 5F3I 5UJ 0.02701 0.41399 7.14286
70 3KJS NAP 0.01122 0.41187 7.14286
71 3HNC TTP 0.005304 0.40856 7.14286
72 3T4L ZEA 0.006139 0.40781 7.14286
73 1HXD BTN 0.002433 0.40332 7.14286
74 5LRT ADP 0.001086 0.45313 8.03571
75 3H0L ADP 0.0001764 0.44375 8.03571
76 5UIU 8CG 0.004378 0.43111 8.03571
77 1GPM AMP 0.007185 0.42577 8.03571
78 5DQ8 FLF 0.008817 0.4181 8.03571
79 3V8S 0HD 0.004355 0.41236 8.03571
80 2J5B TYE 0.01723 0.41152 8.03571
81 2XIQ MLC 0.01358 0.40922 8.03571
82 2CYB TYR 0.01745 0.40842 8.03571
83 2J8R MSL 0.0197 0.40462 8.03571
84 4DE9 VTP 0.01725 0.40429 8.03571
85 4WZ8 3W7 0.03231 0.4023 8.03571
86 3JU6 ANP 0.004748 0.43327 8.92857
87 3JQ3 ADP 0.00524 0.42135 8.92857
88 4YVN EBS 0.01058 0.41762 8.92857
89 2QHV OC9 0.0001994 0.49547 9.82143
90 3A7R LAQ 0.000455 0.48583 9.82143
91 2QHS OCA 0.0003355 0.47822 9.82143
92 5UKL SIX 0.001435 0.45082 9.82143
93 2REG CHT 0.008422 0.42219 9.82143
94 4KBA 1QM 0.009855 0.41262 9.82143
95 4QPW XYP XYP XYP 0.003874 0.41027 9.82143
96 5W4W 9WG 0.009235 0.40867 9.82143
97 5LI1 ANP 0.01094 0.40203 9.82143
98 2ZZV LAC 0.003391 0.43965 10.7143
99 5M6N 7H9 0.005337 0.43401 10.7143
100 1V3S ATP 0.002232 0.43153 10.7143
101 3B6R ADP 0.006372 0.40502 10.7143
102 1LSH PLD 0.005384 0.42689 11.6071
103 2YNE YNE 0.04132 0.41308 11.6071
104 2YNE NHW 0.04132 0.41308 11.6071
105 1TT8 PHB 0.01363 0.40383 12.5
106 4B0T ADP 0.001949 0.44142 13.3929
107 3NKS ACJ 0.001287 0.43584 13.3929
108 2C49 ADN 0.003969 0.40748 13.3929
109 2E5A LAQ 0.01595 0.40337 13.3929
110 3E9I XAH 0.01394 0.40742 14.2857
111 5L2J 70E 0.002836 0.4714 15.1786
112 5L2J 6UL 0.002667 0.4714 15.1786
113 1HFE CYS 0.01021 0.41813 15.1786
114 4WB6 ATP 0.009259 0.41165 15.1786
115 2Y6Q I7T 0.03928 0.4021 15.1786
116 2RCU BUJ 0.0124 0.43108 16.9643
117 3LXK MI1 0.007133 0.41838 17.8571
118 3G08 FEE 0.02287 0.41766 18.75
119 3K56 IS3 0.002487 0.41766 28.5714
120 5A3T MMK 0.01219 0.41144 30.3571
121 1OFS SUC 0.02145 0.40113 31.25
122 4L9I 8PR 0.0009962 0.44076 35.7143
Pocket No.: 2; Query (leader) PDB : 4RT1; Ligand: C2E; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4rt1.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4RT1; Ligand: C2E; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4rt1.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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