Receptor
PDB id Resolution Class Description Source Keywords
4S1B 2.1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF L. MONOCYTOGENES PHOSPHODIESTERASE PGPH IN COMPLEX WITH CYCLIC-DI-AMP LISTERIA MONOCYTOGENES C-DI-AMP LISTERIA MONOCYTOGENES PHOSPHODIESTERASE HD DOMAHYDROLASE
Ref.: AN HD-DOMAIN PHOSPHODIESTERASE MEDIATES COOPERATIVE HYDROLYSIS OF C-DI-AMP TO AFFECT BACTERIAL GROWTH A VIRULENCE. PROC.NATL.ACAD.SCI.USA V. 112 E747 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE A:802;
A:801;
D:802;
D:801;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
55.845 Fe [Fe+3...
2BA A:803;
D:803;
Valid;
Valid;
none;
none;
Kd = 0.3 uM
658.412 C20 H24 N10 O12 P2 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4S1B 2.1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF L. MONOCYTOGENES PHOSPHODIESTERASE PGPH IN COMPLEX WITH CYCLIC-DI-AMP LISTERIA MONOCYTOGENES C-DI-AMP LISTERIA MONOCYTOGENES PHOSPHODIESTERASE HD DOMAHYDROLASE
Ref.: AN HD-DOMAIN PHOSPHODIESTERASE MEDIATES COOPERATIVE HYDROLYSIS OF C-DI-AMP TO AFFECT BACTERIAL GROWTH A VIRULENCE. PROC.NATL.ACAD.SCI.USA V. 112 E747 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1579 families.
1 4S1B Kd = 0.3 uM 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1312 families.
1 4S1B Kd = 0.3 uM 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1130 families.
1 4S1B Kd = 0.3 uM 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2BA; Similar ligands found: 101
No: Ligand ECFP6 Tc MDL keys Tc
1 2BA 1 1
2 CMP 1 0.984848
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 N6R 0.535354 0.901408
14 N6S 0.535354 0.901408
15 PCG 0.534091 0.902778
16 C2E 0.534091 0.916667
17 35G 0.534091 0.902778
18 1YC 0.53 0.888889
19 Y3J 0.506667 0.742857
20 5CD 0.5 0.8
21 ADN 0.5 0.814286
22 ACK 0.5 0.884058
23 XYA 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 LMS 0.447059 0.8
37 QQY 0.447059 0.835616
38 AMP 0.447059 0.914286
39 A 0.447059 0.914286
40 3DH 0.440476 0.767123
41 N5O 0.436782 0.733333
42 3AM 0.435294 0.9
43 KT2 0.434783 0.916667
44 ABM 0.431818 0.888889
45 45A 0.431818 0.888889
46 J7C 0.431818 0.74026
47 A2D 0.431818 0.942857
48 ZAS 0.430233 0.76
49 7D7 0.428571 0.760563
50 S4M 0.426966 0.658824
51 6RE 0.425287 0.730769
52 SRA 0.425287 0.864865
53 3AD 0.425 0.826087
54 2AM 0.423529 0.887324
55 A12 0.422222 0.878378
56 BA3 0.422222 0.942857
57 MAO 0.422222 0.731707
58 AP2 0.422222 0.878378
59 DSH 0.420455 0.717949
60 A3G 0.420455 0.77027
61 AOC 0.420455 0.791667
62 NEC 0.420455 0.716216
63 OZV 0.42 0.915493
64 SFG 0.419355 0.743243
65 6JR 0.419048 0.942029
66 AP5 0.417582 0.942857
67 B4P 0.417582 0.942857
68 5AS 0.417582 0.752941
69 ADP 0.417582 0.915493
70 A3N 0.41573 0.756757
71 APC 0.414894 0.878378
72 AT4 0.413043 0.878378
73 AN2 0.413043 0.902778
74 ADP MG 0.413043 0.914286
75 SON 0.413043 0.878378
76 EEM 0.412371 0.682927
77 LQJ 0.411215 0.942857
78 GJV 0.411111 0.721519
79 N5A 0.411111 0.706667
80 GGZ 0.41 0.797468
81 OVE 0.409091 0.851351
82 ADX 0.408602 0.822785
83 CA0 0.408602 0.890411
84 AU1 0.408602 0.890411
85 M33 0.408602 0.902778
86 A3P 0.406593 0.942029
87 HEJ 0.404255 0.915493
88 50T 0.404255 0.876712
89 ACP 0.404255 0.890411
90 KG4 0.404255 0.890411
91 ATP 0.404255 0.915493
92 5X8 0.404255 0.756757
93 ADP VO4 0.40404 0.902778
94 VO4 ADP 0.40404 0.902778
95 SAM 0.402062 0.682927
96 0UM 0.401961 0.691358
97 PRX 0.4 0.864865
98 APR 0.4 0.915493
99 AQP 0.4 0.915493
100 5FA 0.4 0.915493
101 AR6 0.4 0.915493
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4S1B; 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: 4s1b.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4S1B; 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: 4s1b.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4S1B; 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: 4s1b.bio3) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4S1B; 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: 4) in the query (biounit: 4s1b.bio3) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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