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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 1443 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 1205 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 1039 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: 93
No: Ligand ECFP6 Tc MDL keys Tc
1 2BA 1 1
2 CMP 1 0.984848
3 RP1 0.757143 0.915493
4 SP1 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 N6R 0.535354 0.901408
14 N6S 0.535354 0.901408
15 PCG 0.534091 0.902778
16 35G 0.534091 0.902778
17 C2E 0.534091 0.916667
18 1YC 0.53 0.888889
19 Y3J 0.506667 0.742857
20 XYA 0.5 0.814286
21 5CD 0.5 0.8
22 ACK 0.5 0.884058
23 RAB 0.5 0.814286
24 ADN 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 LMS 0.447059 0.8
37 AMP 0.447059 0.914286
38 QQY 0.447059 0.835616
39 A 0.447059 0.914286
40 3DH 0.440476 0.767123
41 3AM 0.435294 0.9
42 A2D 0.431818 0.942857
43 J7C 0.431818 0.74026
44 ABM 0.431818 0.888889
45 ZAS 0.430233 0.76
46 7D7 0.428571 0.760563
47 S4M 0.426966 0.658824
48 SRA 0.425287 0.864865
49 6RE 0.425287 0.730769
50 3AD 0.425 0.826087
51 2AM 0.423529 0.887324
52 BA3 0.422222 0.942857
53 A12 0.422222 0.878378
54 AP2 0.422222 0.878378
55 MAO 0.422222 0.731707
56 DSH 0.420455 0.717949
57 NEC 0.420455 0.716216
58 AOC 0.420455 0.791667
59 A3G 0.420455 0.77027
60 SFG 0.419355 0.743243
61 6JR 0.419048 0.942029
62 ADP 0.417582 0.915493
63 AP5 0.417582 0.942857
64 5AS 0.417582 0.752941
65 B4P 0.417582 0.942857
66 A3N 0.41573 0.756757
67 APC 0.414894 0.878378
68 AN2 0.413043 0.902778
69 SON 0.413043 0.878378
70 AT4 0.413043 0.878378
71 EEM 0.412371 0.682927
72 GJV 0.411111 0.721519
73 GGZ 0.41 0.797468
74 OVE 0.409091 0.851351
75 M33 0.408602 0.902778
76 ADX 0.408602 0.822785
77 AU1 0.408602 0.890411
78 CA0 0.408602 0.890411
79 A3P 0.406593 0.942029
80 5X8 0.404255 0.756757
81 ATP 0.404255 0.915493
82 ACP 0.404255 0.890411
83 HEJ 0.404255 0.915493
84 50T 0.404255 0.876712
85 ADP VO4 0.40404 0.902778
86 VO4 ADP 0.40404 0.902778
87 SAM 0.402062 0.682927
88 0UM 0.401961 0.691358
89 AR6 0.4 0.915493
90 AQP 0.4 0.915493
91 5FA 0.4 0.915493
92 APR 0.4 0.915493
93 PRX 0.4 0.864865
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4RLE; Ligand: 2BA; Similar sites found with APoc: 36
This union binding pocket(no: 1) in the query (biounit: 4rle.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 3IWD M2T None
2 1JH7 UVC None
3 4L9Z OXL 0.589971
4 2Z3U CRR 1.41176
5 1UNQ 4IP 1.7094
6 1GPM AMP 2.5641
7 5XQL C2E 2.5641
8 4RF7 ARG 3.4188
9 4L80 OXL 3.4188
10 3SAO DBH 3.4188
11 1RYD GLC 3.4188
12 1F9V ADP 4.2735
13 2VWT PYR 4.2735
14 1ELI PYC 5.12821
15 3CV2 OXL 5.12821
16 3UW5 MAA CHG PRO 0DQ 5.17241
17 4KVL PLM 5.98291
18 3CM2 X23 5.98291
19 1IZC PYR 5.98291
20 5C83 4YN 6.36364
21 3UW4 MAA CHG PRO 0DQ 6.52174
22 1HFU NAG NDG 6.83761
23 6FA4 D1W 6.83761
24 5KJW 53C 7.69231
25 1FUR MLT 7.69231
26 1GU3 BGC BGC BGC BGC BGC 8.54701
27 6GNO XDI 9.40171
28 3B8I OXL 9.40171
29 4WOE ADP 12.8205
30 1XXR MAN 13.6752
31 6FX2 FUC C4W NAG BMA MAN NAG GAL 18.6047
32 5TDF ADE 18.8034
33 2GNK ATP 19.6429
34 1FDJ 13P 23.0769
35 4B5W PYR 33.3333
36 2V5K OXM 33.3333
Pocket No.: 2; Query (leader) PDB : 4RLE; Ligand: 2BA; 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: 4rle.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4RLE; Ligand: 2BA; 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: 4rle.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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