Receptor
PDB id Resolution Class Description Source Keywords
5BTX 2.1 Å NON-ENZYME: OTHER STRUCTURE OF THE N-TERMINAL DOMAIN OF LPG1496 FROM LEGIONELL PNEUMOPHILA IN COMPLEX WITH NUCLEOTIDE LEGIONELLA PNEUMOPHILA SUBSP. PNEUMOPH43290 BACTERIAL EFFECTOR ALPHA-BETA FOLD NUCLEOTIDE-BINDING COMSTRUCTURAL GENOMICS MONTREAL-KINGSTON BACTERIAL STRUCTURALINITIATIVE BSGI UNKNOWN FUNCTION
Ref.: STRUCTURE OF THE LEGIONELLA EFFECTOR, LPG1496, SUGG ROLE IN NUCLEOTIDE METABOLISM. J.BIOL.CHEM. V. 290 24727 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CMP B:201;
A:201;
Valid;
Valid;
none;
none;
Kd = 280 uM
329.206 C10 H12 N5 O6 P c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5BTX 2.1 Å NON-ENZYME: OTHER STRUCTURE OF THE N-TERMINAL DOMAIN OF LPG1496 FROM LEGIONELL PNEUMOPHILA IN COMPLEX WITH NUCLEOTIDE LEGIONELLA PNEUMOPHILA SUBSP. PNEUMOPH43290 BACTERIAL EFFECTOR ALPHA-BETA FOLD NUCLEOTIDE-BINDING COMSTRUCTURAL GENOMICS MONTREAL-KINGSTON BACTERIAL STRUCTURALINITIATIVE BSGI UNKNOWN FUNCTION
Ref.: STRUCTURE OF THE LEGIONELLA EFFECTOR, LPG1496, SUGG ROLE IN NUCLEOTIDE METABOLISM. J.BIOL.CHEM. V. 290 24727 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 5BTX Kd = 280 uM CMP C10 H12 N5 O6 P 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 1068 families.
1 5BTX Kd = 280 uM CMP C10 H12 N5 O6 P 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 922 families.
1 5BTX Kd = 280 uM CMP C10 H12 N5 O6 P c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CMP; Similar ligands found: 94
No: Ligand ECFP6 Tc MDL keys Tc
1 CMP 1 1
2 2BA 1 0.984848
3 SP1 0.757143 0.928571
4 RP1 0.757143 0.928571
5 1YD 0.727273 0.902778
6 4BW 0.727273 0.902778
7 1SY 0.653061 0.902778
8 1OR 0.635294 0.807692
9 4UR 0.626263 0.902778
10 7CH 0.580247 0.984615
11 6SX 0.573171 0.953846
12 6SZ 0.559524 0.984848
13 N6S 0.535354 0.914286
14 N6R 0.535354 0.914286
15 C2E 0.534091 0.902778
16 35G 0.534091 0.888889
17 PCG 0.534091 0.888889
18 1YC 0.53 0.875
19 Y3J 0.506667 0.753623
20 5CD 0.5 0.811594
21 XYA 0.5 0.826087
22 ACK 0.5 0.897059
23 ADN 0.5 0.826087
24 RAB 0.5 0.826087
25 6SW 0.494382 0.9
26 5AD 0.493151 0.776119
27 5N5 0.486842 0.8
28 75G 0.483146 0.890411
29 A4D 0.480519 0.8
30 M2T 0.475 0.736842
31 MTA 0.469136 0.777778
32 CC5 0.466667 0.850746
33 EP4 0.4625 0.756757
34 DTA 0.45679 0.816901
35 QQX 0.452381 0.835616
36 AMP 0.447059 0.927536
37 A 0.447059 0.927536
38 QQY 0.447059 0.847222
39 3DH 0.440476 0.777778
40 AMP MG 0.436782 0.875
41 3AM 0.435294 0.913043
42 ABM 0.431818 0.901408
43 J7C 0.431818 0.75
44 A2D 0.431818 0.928571
45 ZAS 0.430233 0.77027
46 7D7 0.428571 0.771429
47 S4M 0.426966 0.666667
48 6RE 0.425287 0.74026
49 SRA 0.425287 0.876712
50 3AD 0.425 0.838235
51 2AM 0.423529 0.9
52 AP2 0.422222 0.864865
53 A12 0.422222 0.864865
54 BA3 0.422222 0.928571
55 MAO 0.422222 0.740741
56 NEC 0.420455 0.726027
57 A3G 0.420455 0.780822
58 DSH 0.420455 0.727273
59 AOC 0.420455 0.802817
60 BEF ADP 0.419355 0.84
61 SFG 0.419355 0.753425
62 ADP BEF 0.419355 0.84
63 6JR 0.419048 0.927536
64 B4P 0.417582 0.928571
65 5AS 0.417582 0.741176
66 AP5 0.417582 0.928571
67 ADP 0.417582 0.901408
68 A3N 0.41573 0.767123
69 APC 0.414894 0.864865
70 SON 0.413043 0.864865
71 AN2 0.413043 0.888889
72 EEM 0.412371 0.691358
73 GJV 0.411111 0.730769
74 GGZ 0.41 0.78481
75 OVE 0.409091 0.863014
76 ADP MG 0.408602 0.863014
77 AU1 0.408602 0.876712
78 M33 0.408602 0.888889
79 CA0 0.408602 0.876712
80 ADX 0.408602 0.810127
81 A3P 0.406593 0.927536
82 5X8 0.404255 0.767123
83 50T 0.404255 0.888889
84 ATP 0.404255 0.901408
85 ACP 0.404255 0.876712
86 VO4 ADP 0.40404 0.888889
87 ADP VO4 0.40404 0.888889
88 SAM 0.402062 0.691358
89 0UM 0.401961 0.7
90 AQP 0.4 0.901408
91 APR 0.4 0.901408
92 PRX 0.4 0.876712
93 AR6 0.4 0.901408
94 5FA 0.4 0.901408
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5BTX; Ligand: CMP; Similar sites found: 30
This union binding pocket(no: 1) in the query (biounit: 5btx.bio2) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3K3K A8S 0.01948 0.40291 None
2 3SAO NKN 0.008842 0.41068 2.05479
3 3N0Y APC 0.0149 0.40805 2.73973
4 3PQB VGP 0.02026 0.41853 3.42466
5 5CUQ NSC 0.007148 0.43181 4.10959
6 1C96 FLC 0.009709 0.42164 4.10959
7 2WA2 SAM 0.01198 0.40818 4.10959
8 1XPK CAA 0.01708 0.41587 4.79452
9 2PVN P63 0.0374 0.4085 4.79452
10 2AX9 BHM 0.02547 0.40735 4.79452
11 3GCZ SAM 0.011 0.40202 4.79452
12 5IVE 6E8 0.01687 0.41282 5.47945
13 4DSU BZI 0.01745 0.40354 5.82011
14 2J07 FAD 0.01983 0.41346 6.16438
15 2J07 HDF 0.01983 0.41346 6.16438
16 4MIX UD1 0.009455 0.41923 6.84932
17 4NKW PLO 0.006244 0.41308 6.84932
18 1REQ DCA 0.01321 0.44182 8.21918
19 1NHZ 486 0.0498 0.40846 8.21918
20 4KP7 1UQ 0.02378 0.4039 8.21918
21 3ETG GWD 0.02265 0.40888 9.58904
22 1EWK GLU 0.007751 0.40012 9.58904
23 1ZB6 GST 0.01633 0.42067 10.274
24 2FNU PMP UD1 0.01462 0.41689 10.274
25 2PAV ATP 0.03826 0.40128 10.274
26 1S1D GP2 0.02292 0.40371 11.6438
27 3OBT SLB 0.003544 0.40871 17.1233
28 1REO FAD 0.02973 0.42917 19.1781
29 4CPZ ZMR 0.01678 0.41617 19.863
30 4KXQ APR 0.0248 0.41233 20
Pocket No.: 2; Query (leader) PDB : 5BTX; Ligand: CMP; Similar sites found: 15
This union binding pocket(no: 2) in the query (biounit: 5btx.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4ZSI 4R1 0.01591 0.40714 None
2 2ZYI STE 0.02802 0.41414 2.05479
3 4XV1 904 0.04813 0.40148 2.05479
4 2V58 LZJ 0.04542 0.41684 4.10959
5 5BV6 35G 0.01008 0.40947 4.10959
6 3W9R A8S 0.008926 0.41506 4.79452
7 4B9K TG0 0.01338 0.40942 5.47945
8 3ITJ FAD 0.01963 0.43235 6.16438
9 3KDJ A8S 0.006846 0.42004 6.84932
10 4MFL MFK 0.04368 0.40733 6.84932
11 1MEX RAC 0.01791 0.40114 6.84932
12 1S7G APR 0.02906 0.42755 8.21918
13 3JZ4 NAP 0.01531 0.42303 8.21918
14 4XYM A12 0.02476 0.40942 8.90411
15 4K38 SAM 0.01856 0.41115 17.1233
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