Receptor
PDB id Resolution Class Description Source Keywords
3RGG 1.82 Å EC: 4.1.1.21 CRYSTAL STRUCTURE OF TREPONEMA DENTICOLA PURE BOUND TO AIR TREPONEMA DENTICOLA PURINE BIOSYNTHESIS CARBOXYLASE LYASE
Ref.: TREPONEMA DENTICOLA PURE IS A BACTERIAL AIR CARBOXY BIOCHEMISTRY V. 50 4623 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AIR A:1001;
B:1002;
C:1003;
D:1004;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
295.186 C8 H14 N3 O7 P c1c(n...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RGG 1.82 Å EC: 4.1.1.21 CRYSTAL STRUCTURE OF TREPONEMA DENTICOLA PURE BOUND TO AIR TREPONEMA DENTICOLA PURINE BIOSYNTHESIS CARBOXYLASE LYASE
Ref.: TREPONEMA DENTICOLA PURE IS A BACTERIAL AIR CARBOXY BIOCHEMISTRY V. 50 4623 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3RGG - AIR C8 H14 N3 O7 P c1c(n(cn1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3RGG - AIR C8 H14 N3 O7 P c1c(n(cn1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3RGG - AIR C8 H14 N3 O7 P c1c(n(cn1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AIR; Similar ligands found: 91
No: Ligand ECFP6 Tc MDL keys Tc
1 AIR 1 1
2 7RA 0.591549 0.914286
3 C2R 0.573529 0.942029
4 AMZ 0.573529 0.955882
5 A 0.571429 0.927536
6 AMP 0.571429 0.927536
7 NIA 0.557143 0.878378
8 7RP 0.534247 0.884058
9 RMB 0.527027 0.855072
10 AAM 0.527027 0.927536
11 71V 0.513158 0.842105
12 IRN 0.507692 0.907692
13 1RB 0.506849 0.867647
14 IMO 0.506667 0.859155
15 FAI 0.506667 0.955882
16 P2P 0.506667 0.859155
17 RBZ 0.5 0.857143
18 5GP 0.493671 0.890411
19 G 0.493671 0.890411
20 JLN 0.486842 0.927536
21 G7M 0.481013 0.855263
22 RVP 0.478873 0.884058
23 PGS 0.475 0.794872
24 PMO 0.474359 0.830986
25 ADP 0.468354 0.901408
26 IMP 0.468354 0.888889
27 ABM 0.467532 0.875
28 A2D 0.467532 0.875
29 6IA 0.464286 0.797468
30 93A 0.4625 0.790123
31 BA3 0.455696 0.875
32 AP2 0.455696 0.864865
33 A12 0.455696 0.864865
34 6C6 0.452381 0.84
35 ATP 0.451219 0.901408
36 HEJ 0.451219 0.901408
37 B4P 0.45 0.875
38 AP5 0.45 0.875
39 25A 0.449438 0.901408
40 5FA 0.445783 0.901408
41 PRX 0.445783 0.851351
42 AQP 0.445783 0.901408
43 APC 0.445783 0.864865
44 AT4 0.444444 0.864865
45 AN2 0.444444 0.888889
46 XMP 0.443038 0.876712
47 SRA 0.441558 0.876712
48 CA0 0.439024 0.851351
49 M33 0.439024 0.863014
50 AU1 0.439024 0.876712
51 ADX 0.439024 0.7875
52 2SA 0.436782 0.84
53 50T 0.433735 0.888889
54 ACP 0.433735 0.876712
55 ACQ 0.430233 0.876712
56 TAT 0.430233 0.864865
57 T99 0.430233 0.864865
58 AR6 0.428571 0.875
59 APR 0.428571 0.875
60 GUO 0.426966 0.928571
61 7DD 0.426829 0.887324
62 8BR 0.425 0.890411
63 AD9 0.423529 0.876712
64 SAP 0.423529 0.853333
65 RBY 0.423529 0.84
66 AGS 0.423529 0.853333
67 ADV 0.423529 0.84
68 ITT 0.421687 0.847222
69 6K6 0.417582 0.887324
70 6YZ 0.41573 0.876712
71 ANP 0.413793 0.876712
72 MGQ 0.413043 0.844156
73 PRT 0.412371 0.888889
74 RGT 0.412371 0.864865
75 7DT 0.411765 0.887324
76 1PR 0.410526 0.878378
77 5AL 0.409091 0.863014
78 N6P 0.408602 0.871429
79 ADP PO3 0.406977 0.873239
80 GRF 0.40678 0.727273
81 MAP 0.406593 0.853333
82 A22 0.406593 0.888889
83 ALF ADP 0.404494 0.805195
84 ATF 0.404494 0.864865
85 ADP ALF 0.404494 0.805195
86 HFD 0.402299 0.853333
87 OOB 0.402174 0.863014
88 5SV 0.402174 0.807692
89 MZP 0.4 0.884058
90 MGV 0.4 0.802469
91 SRP 0.4 0.84
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RGG; Ligand: AIR; 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: 3rgg.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3RGG; Ligand: AIR; 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: 3rgg.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3RGG; Ligand: AIR; 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: 3rgg.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3RGG; Ligand: AIR; 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: 3rgg.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3RGG; Ligand: AIR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3rgg.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3RGG; Ligand: AIR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3rgg.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3RGG; Ligand: AIR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3rgg.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3RGG; Ligand: AIR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3rgg.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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