Receptor
PDB id Resolution Class Description Source Keywords
4D3H 2 Å NON-ENZYME: OTHER STRUCTURE OF PSTA STAPHYLOCOCCUS AUREUS SIGNALLING PROTEIN GRAM-POSITIVE C-DI-AMP
Ref.: COMPLEX STRUCTURE AND BIOCHEMICAL CHARACTERIZATION STAPHYLOCOCCUS AUREUS CYCLIC DI-AMP BINDING PROTEIN THE FOUNDING MEMBER OF A NEW SIGNAL TRANSDUCTION PR FAMILY J.BIOL.CHEM. V. 290 2888 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2BA A:110;
C:110;
B:110;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 0.37 uM
658.412 C20 H24 N10 O12 P2 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WK1 1.98 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF STAPHYLOCOCCUS AUREUS PSTA IN COMPLEX W AMP STAPHYLOCOCCUS AUREUS PII SIGNALING PROTEIN
Ref.: C-DI-AMP RECOGNITION BY STAPHYLOCOCCUS AUREUS PSTA. FEBS LETT. V. 589 45 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 4WK1 Kd = 109 nM 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
2 4D3H Kd = 0.37 uM 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 : 4WK1; Ligand: 2BA; Similar sites found: 44
This union binding pocket(no: 1) in the query (biounit: 4wk1.bio1) has 42 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1SS4 GSH 0.006474 0.46958 None
2 1A5Z OXM 0.007845 0.44321 None
3 1RSD PSB 0.01303 0.41967 None
4 3NGU ADP 0.003669 0.415 None
5 2Y7P SAL 0.01081 0.4137 None
6 4F8L GAL 0.03382 0.4317 2.32558
7 3K37 BCZ 0.006119 0.40626 2.32558
8 1A8S PPI 0.0007294 0.44987 3.10078
9 1ZK4 AC0 0.005094 0.40896 3.10078
10 1ZK4 NAP 0.005094 0.40896 3.10078
11 1I0Z OXM 0.0318 0.41871 3.87597
12 1ULE GLA GAL NAG 0.0287 0.41487 3.87597
13 2NCD ADP 0.01524 0.41194 3.87597
14 3QDT A2G GAL 0.01308 0.43208 4.1958
15 3F81 STT 0.003883 0.46646 4.65116
16 3BY8 MLT 0.01318 0.42569 4.65116
17 1O9U ADZ 0.01222 0.4405 5.42636
18 2XDQ MGX 0.0193 0.43012 5.42636
19 1SAY PYR 0.003464 0.42929 5.42636
20 2IMP NAI 0.001352 0.42849 5.42636
21 1UNQ 4IP 0.01494 0.4123 5.6
22 3S9K CIT 0.0176 0.45429 5.9322
23 4OYA 1VE 0.001194 0.43904 6.20155
24 1LTH NAD 0.001529 0.41598 6.20155
25 2XD9 XD9 0.004802 0.42899 7.75194
26 1PEA ACM 0.02886 0.41475 7.75194
27 1X1T NAD 0.004915 0.40602 7.75194
28 1C1L GAL BGC 0.008946 0.43382 8.52713
29 1RYD GLC 0.009735 0.42414 8.52713
30 1QO0 BMD 0.03417 0.4006 9.30233
31 1LDM NAD 0.0005445 0.43364 9.42249
32 3KPE TM3 0.03507 0.40007 10.2564
33 2GNK ATP 0.000002418 0.55549 11.6071
34 4AAW R84 0.000915 0.41467 12.4031
35 3LTW HLZ 0.0002429 0.50057 12.5
36 1BTN I3P 0.005969 0.48155 13.2075
37 2NLI FMN 0.001115 0.4138 13.9535
38 2NLI LAC 0.001115 0.4138 13.9535
39 2QIA U20 0.0002291 0.4379 15.5039
40 1LNX URI 0.01431 0.40838 17.284
41 2EB5 OXL 0.01279 0.42061 17.8295
42 1H0C AOA 0.03969 0.4024 23.2558
43 1J2Z SOG 0.005404 0.40268 24.031
44 4KQL 1SG 0.004298 0.4028 26.3566
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