Receptor
PDB id Resolution Class Description Source Keywords
4RLE 1.3 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE C-DI-AMP BINDING PII-LIKE PROTEIN D BACILLUS SUBTILIS PII-LIKE CDIAMP UNKNOWN FUNCTION
Ref.: IDENTIFICATION, CHARACTERIZATION, AND STRUCTURE ANA THE CYCLIC DI-AMP-BINDING PII-LIKE SIGNAL TRANSDUCT PROTEIN DARA. J.BIOL.CHEM. V. 290 3069 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2BA A:201;
Valid;
none;
submit data
658.412 C20 H24 N10 O12 P2 c1nc(...
NI A:202;
Part of Protein;
none;
submit data
58.693 Ni [Ni+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4RLE 1.3 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE C-DI-AMP BINDING PII-LIKE PROTEIN D BACILLUS SUBTILIS PII-LIKE CDIAMP UNKNOWN FUNCTION
Ref.: IDENTIFICATION, CHARACTERIZATION, AND STRUCTURE ANA THE CYCLIC DI-AMP-BINDING PII-LIKE SIGNAL TRANSDUCT PROTEIN DARA. J.BIOL.CHEM. V. 290 3069 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4RLE - 2BA C20 H24 N10 O12 P2 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 1068 families.
1 4RLE - 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
2 4WK1 Kd = 109 nM 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
3 4D3H Kd = 0.37 uM 2BA C20 H24 N10 O12 P2 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 922 families.
1 4RLE - 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
2 4WK1 Kd = 109 nM 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
3 4D3H Kd = 0.37 uM 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2BA; Similar ligands found: 94
No: Ligand ECFP6 Tc MDL keys Tc
1 CMP 1 0.984848
2 2BA 1 1
3 SP1 0.757143 0.915493
4 RP1 0.757143 0.915493
5 1YD 0.727273 0.916667
6 4BW 0.727273 0.916667
7 1SY 0.653061 0.916667
8 1OR 0.635294 0.797468
9 4UR 0.626263 0.916667
10 7CH 0.580247 0.969697
11 6SX 0.573171 0.939394
12 6SZ 0.559524 0.970149
13 N6S 0.535354 0.901408
14 N6R 0.535354 0.901408
15 C2E 0.534091 0.916667
16 35G 0.534091 0.902778
17 PCG 0.534091 0.902778
18 1YC 0.53 0.888889
19 Y3J 0.506667 0.742857
20 5CD 0.5 0.8
21 XYA 0.5 0.814286
22 ACK 0.5 0.884058
23 ADN 0.5 0.814286
24 RAB 0.5 0.814286
25 6SW 0.494382 0.914286
26 5AD 0.493151 0.764706
27 5N5 0.486842 0.788732
28 75G 0.483146 0.878378
29 A4D 0.480519 0.788732
30 M2T 0.475 0.727273
31 MTA 0.469136 0.767123
32 CC5 0.466667 0.838235
33 EP4 0.4625 0.746667
34 DTA 0.45679 0.805556
35 QQX 0.452381 0.824324
36 AMP 0.447059 0.914286
37 A 0.447059 0.914286
38 QQY 0.447059 0.835616
39 3DH 0.440476 0.767123
40 AMP MG 0.436782 0.863014
41 3AM 0.435294 0.9
42 ABM 0.431818 0.888889
43 J7C 0.431818 0.74026
44 A2D 0.431818 0.942857
45 ZAS 0.430233 0.76
46 7D7 0.428571 0.760563
47 S4M 0.426966 0.658824
48 6RE 0.425287 0.730769
49 SRA 0.425287 0.864865
50 3AD 0.425 0.826087
51 2AM 0.423529 0.887324
52 AP2 0.422222 0.878378
53 A12 0.422222 0.878378
54 BA3 0.422222 0.942857
55 MAO 0.422222 0.731707
56 NEC 0.420455 0.716216
57 A3G 0.420455 0.77027
58 DSH 0.420455 0.717949
59 AOC 0.420455 0.791667
60 BEF ADP 0.419355 0.853333
61 SFG 0.419355 0.743243
62 ADP BEF 0.419355 0.853333
63 6JR 0.419048 0.942029
64 B4P 0.417582 0.942857
65 5AS 0.417582 0.752941
66 AP5 0.417582 0.942857
67 ADP 0.417582 0.915493
68 A3N 0.41573 0.756757
69 APC 0.414894 0.878378
70 SON 0.413043 0.878378
71 AN2 0.413043 0.902778
72 EEM 0.412371 0.682927
73 GJV 0.411111 0.721519
74 GGZ 0.41 0.797468
75 OVE 0.409091 0.851351
76 ADP MG 0.408602 0.876712
77 AU1 0.408602 0.890411
78 M33 0.408602 0.902778
79 CA0 0.408602 0.890411
80 ADX 0.408602 0.822785
81 A3P 0.406593 0.942029
82 5X8 0.404255 0.756757
83 50T 0.404255 0.876712
84 ATP 0.404255 0.915493
85 ACP 0.404255 0.890411
86 VO4 ADP 0.40404 0.902778
87 ADP VO4 0.40404 0.902778
88 SAM 0.402062 0.682927
89 0UM 0.401961 0.691358
90 AQP 0.4 0.915493
91 APR 0.4 0.915493
92 PRX 0.4 0.864865
93 AR6 0.4 0.915493
94 5FA 0.4 0.915493
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4RLE; Ligand: 2BA; Similar sites found: 55
This union binding pocket(no: 1) in the query (biounit: 4rle.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1SS4 GSH 0.002321 0.50574 None
2 1Y9Q MED 0.01673 0.41878 None
3 4FR3 LYS ARG ARG LYS SEP VAL 0.001492 0.4147 None
4 2Q6K ADN 0.003141 0.40577 None
5 1UNQ 4IP 0.01892 0.41051 1.7094
6 3BY8 MLT 0.008015 0.43991 2.5641
7 3F81 STT 0.02388 0.42879 2.5641
8 4TMK T5A 0.001163 0.43551 3.4188
9 4RJK PYR 0.02276 0.4235 3.4188
10 2Y7P SAL 0.008927 0.42108 3.4188
11 4L80 OXL 0.02211 0.41432 3.4188
12 4Q0P 0MK 0.003598 0.4131 3.4188
13 1O9U ADZ 0.001395 0.49379 4.2735
14 4F8L GAL 0.005447 0.48098 4.2735
15 2Q8H TF4 0.02721 0.42577 4.2735
16 1ULE GLA GAL NAG 0.02133 0.42495 4.2735
17 2XD9 XD9 0.00911 0.41227 4.2735
18 1NVV GNP 0.001667 0.40376 4.2735
19 1NVU GTP 0.00181 0.40268 4.2735
20 1V6A TRE 0.006225 0.4333 5.12821
21 1WDA BAG 0.003783 0.43228 5.12821
22 4JWX 1N4 0.01625 0.40958 5.12821
23 2ZO9 MLI 0.01083 0.40638 5.12821
24 3CV2 OXL 0.02542 0.4061 5.12821
25 2NCD ADP 0.02992 0.40212 5.12821
26 3S9K CIT 0.04148 0.43399 5.98291
27 3LTW HLZ 0.01159 0.42632 6.83761
28 3ZPG 5GP 0.03999 0.41685 6.83761
29 1RSD PSB 0.01408 0.41222 6.83761
30 3QV9 QV7 0.02064 0.40953 6.83761
31 3K9W 4PS 0.007481 0.40308 6.83761
32 3K9W ADE 0.007481 0.40308 6.83761
33 1K97 ASP 0.006294 0.4001 6.83761
34 1K97 CIR 0.006294 0.4001 6.83761
35 1J2Z SOG 0.000524 0.44464 7.69231
36 1RZM E4P 0.00649 0.44438 7.69231
37 3SHR CMP 0.007467 0.41514 7.69231
38 1RZM PEP 0.0133 0.41344 7.69231
39 4IZC 1GZ 0.0009263 0.40754 7.69231
40 4E28 9MZ 0.01988 0.41523 8.54701
41 4E28 0MZ 0.02983 0.40218 8.54701
42 1A8S PPI 0.003936 0.42435 9.40171
43 3QDT A2G GAL 0.04576 0.40794 9.40171
44 1V5F FAD 0.0001072 0.48177 10.2564
45 1V5F TPP 0.0001072 0.48177 10.2564
46 1V7R CIT 0.01383 0.449 11.9658
47 1T0S BML 0.03981 0.41106 11.9658
48 3KPE TM3 0.0006965 0.48372 12.8205
49 1MVN PCO 0.0006133 0.41814 13.6752
50 1A5Z OXM 0.02723 0.41953 14.5299
51 1T26 NAI 0.007216 0.40313 15.3846
52 1T26 GBD 0.007216 0.40313 15.3846
53 2GNK ATP 0.000002893 0.53261 19.6429
54 1LO8 4CA 0.0001498 0.4406 20.5128
55 2EB5 OXL 0.008855 0.43182 25.641
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