Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:202;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
2BA A:201;
Valid;
none;
Kd = 109 nM
658.412 C20 H24 N10 O12 P2 c1nc(...
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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 1610 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 1331 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 1144 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 (2D)
Ligand no: 1; Ligand: 2BA; Similar ligands found: 106
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 N6S 0.535354 0.901408
14 N6R 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 AF2 AF2 AF2 AF2 AF2 AF2 0.517647 0.859155
20 Y3J 0.506667 0.742857
21 RAB 0.5 0.814286
22 5CD 0.5 0.8
23 ADN 0.5 0.814286
24 ACK 0.5 0.884058
25 XYA 0.5 0.814286
26 6SW 0.494382 0.914286
27 5AD 0.493151 0.764706
28 5N5 0.486842 0.788732
29 75G 0.483146 0.878378
30 A4D 0.480519 0.788732
31 NWW 0.480519 0.753623
32 M2T 0.475 0.727273
33 MTA 0.469136 0.767123
34 CC5 0.466667 0.838235
35 EP4 0.4625 0.746667
36 DTA 0.45679 0.805556
37 QQX 0.452381 0.824324
38 A 0.447059 0.914286
39 QQY 0.447059 0.835616
40 AMP 0.447059 0.914286
41 LMS 0.447059 0.8
42 AMP MG 0.44186 0.9
43 3DH 0.440476 0.767123
44 NWQ 0.440476 0.732394
45 N5O 0.436782 0.733333
46 3AM 0.435294 0.9
47 KT2 0.434783 0.916667
48 45A 0.431818 0.888889
49 A2D 0.431818 0.942857
50 J7C 0.431818 0.74026
51 ABM 0.431818 0.888889
52 ZAS 0.430233 0.76
53 7D7 0.428571 0.760563
54 S4M 0.426966 0.658824
55 SRA 0.425287 0.864865
56 6RE 0.425287 0.730769
57 3AD 0.425 0.826087
58 2AM 0.423529 0.887324
59 A12 0.422222 0.878378
60 AP2 0.422222 0.878378
61 MAO 0.422222 0.731707
62 BA3 0.422222 0.942857
63 DSH 0.420455 0.717949
64 A3G 0.420455 0.77027
65 NEC 0.420455 0.716216
66 AOC 0.420455 0.791667
67 OZV 0.42 0.915493
68 SFG 0.419355 0.743243
69 6JR 0.419048 0.942029
70 ADP 0.417582 0.915493
71 AP5 0.417582 0.942857
72 B4P 0.417582 0.942857
73 5AS 0.417582 0.752941
74 KL2 0.416667 0.833333
75 A3N 0.41573 0.756757
76 APC 0.414894 0.878378
77 AN2 0.413043 0.902778
78 SON 0.413043 0.878378
79 AT4 0.413043 0.878378
80 ADP MG 0.413043 0.914286
81 ADP BEF 0.413043 0.914286
82 EEM 0.412371 0.682927
83 LQJ 0.411215 0.942857
84 GJV 0.411111 0.721519
85 N5A 0.411111 0.706667
86 GGZ 0.41 0.797468
87 OVE 0.409091 0.851351
88 AU1 0.408602 0.890411
89 CA0 0.408602 0.890411
90 ADX 0.408602 0.822785
91 M33 0.408602 0.902778
92 A3P 0.406593 0.942029
93 ACP 0.404255 0.890411
94 5X8 0.404255 0.756757
95 KG4 0.404255 0.890411
96 ATP 0.404255 0.915493
97 50T 0.404255 0.876712
98 HEJ 0.404255 0.915493
99 SAM 0.402062 0.682927
100 0UM 0.401961 0.691358
101 NWZ 0.4 0.717949
102 AR6 0.4 0.915493
103 AQP 0.4 0.915493
104 5FA 0.4 0.915493
105 APR 0.4 0.915493
106 PRX 0.4 0.864865
Similar Ligands (3D)
Ligand no: 1; Ligand: 2BA; Similar ligands found: 3
No: Ligand Similarity coefficient
1 5GP 5GP 0.9723
2 G G 0.9000
3 A A 0.8887
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WK1; 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: 1) in the query (biounit: 4wk1.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4WK1; 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: 4wk1.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4WK1; 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: 4wk1.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
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