Receptor
PDB id Resolution Class Description Source Keywords
3LA3 2.4 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF NTCA IN COMPLEX WITH 2,2-DIFLUOROPENTAN ACID ANABAENA NITROGEN REGULATOR ACTIVATOR DNA-BINDING TRANSCRIPTION TRANSCRIPTION REGULATION
Ref.: STRUCTURAL BASIS FOR THE ALLOSTERIC CONTROL OF THE TRANSCRIPTION FACTOR NTCA BY THE NITROGEN STARVATIO 2-OXOGLUTARATE. PROC.NATL.ACAD.SCI.USA V. 107 12487 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2FT A:224;
B:224;
Valid;
Valid;
none;
none;
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168.096 C5 H6 F2 O4 C(CC(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3LA3 2.4 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF NTCA IN COMPLEX WITH 2,2-DIFLUOROPENTAN ACID ANABAENA NITROGEN REGULATOR ACTIVATOR DNA-BINDING TRANSCRIPTION TRANSCRIPTION REGULATION
Ref.: STRUCTURAL BASIS FOR THE ALLOSTERIC CONTROL OF THE TRANSCRIPTION FACTOR NTCA BY THE NITROGEN STARVATIO 2-OXOGLUTARATE. PROC.NATL.ACAD.SCI.USA V. 107 12487 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 3LA3 - 2FT C5 H6 F2 O4 C(CC(C(=O)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 3LA3 - 2FT C5 H6 F2 O4 C(CC(C(=O)....
2 2XHK - AKG C5 H6 O5 C(CC(=O)O)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 141 families.
1 3LA3 - 2FT C5 H6 F2 O4 C(CC(C(=O)....
2 2XHK - AKG C5 H6 O5 C(CC(=O)O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2FT; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 2FT 1 1
2 HCA 0.40625 0.642857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3LA3; Ligand: 2FT; Similar sites found: 65
This union binding pocket(no: 1) in the query (biounit: 3la3.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2JFN GLU 0.01405 0.40457 1.23457
2 4WCX ALA 0.01116 0.41287 2.05761
3 1YKD CMP 0.01442 0.41287 2.05761
4 5C8W PCG 0.001616 0.44825 2.0979
5 3OCP CMP 0.001218 0.42332 2.8777
6 5MEX SZZ 0.008169 0.44957 2.88066
7 3G9E RO7 0.009021 0.44343 2.88066
8 5MEX PAP 0.02519 0.40218 2.88066
9 4ZOM 4Q3 0.02635 0.44516 3.11111
10 4W6Z 8ID 0.01176 0.44082 3.29218
11 5UIU 8CG 0.03451 0.4106 3.29218
12 5L92 C0R 0.03406 0.40816 3.29218
13 1N4H REA 0.01321 0.42194 3.7037
14 5DEP UD1 0.04542 0.40345 3.7037
15 5GZ9 ANP 0.02569 0.40752 4.11523
16 2BME GNP 0.03206 0.40311 4.30108
17 5H41 BGC GLC 0.01466 0.41774 4.52675
18 5H41 IFM 0.006714 0.41583 4.52675
19 1FM9 570 0.009075 0.43983 4.62185
20 3H0A D30 0.01758 0.42111 4.82456
21 4EKQ NPO 0.01419 0.40431 5.34759
22 2JFZ 003 0.03902 0.4268 5.34979
23 2JFZ DGL 0.04535 0.42293 5.34979
24 5ND5 TPP 0.02467 0.40777 5.34979
25 2F7A BEZ 0.003394 0.40481 5.60345
26 2YVF NAD 0.01591 0.45149 6.17284
27 2YVF FAD 0.01941 0.4464 6.17284
28 3EYA TDP 0.01936 0.41762 6.17284
29 5FJJ MAN 0.004721 0.41831 6.58436
30 1QM5 PLP 0.03668 0.41975 6.99588
31 1R37 NAD 0.03268 0.41349 6.99588
32 4RGQ NDP 0.0401 0.4051 6.99588
33 3PXP MYR 0.025 0.40101 7.40741
34 3OIX FMN 0.02559 0.40724 8.64198
35 4AVB CMP 0.001694 0.40669 8.64198
36 5BX3 NOJ 0.02009 0.40182 8.64198
37 4WZV E40 0.03906 0.40136 8.75
38 4RW3 DKA 0.001451 0.40747 9.0535
39 1ORR NAD 0.04592 0.40436 9.0535
40 3FEI CTM 0.0303 0.40347 9.46502
41 4KU7 PCG 0.003203 0.40369 9.80392
42 3IBH GSH 0.01693 0.41479 9.87654
43 5W10 CMP 0.006486 0.43367 10.7692
44 5JAX 6J7 0.002008 0.40105 11.1111
45 5W0N 2KH 0.01006 0.41915 11.5226
46 3OF1 CMP 0.003778 0.40492 12.3457
47 1NE6 SP1 0.003412 0.44262 13.1687
48 5BV6 35G 0.002123 0.45574 15.1316
49 3CF6 SP1 0.0008267 0.4109 15.2263
50 1NVU GTP 0.03683 0.40237 16.2651
51 1CX4 CMP 0.0006781 0.48103 16.8724
52 3OZG SSI 0.01128 0.41742 16.8724
53 5KBF CMP 0.001948 0.45208 19.7531
54 4OFG PCG 0.001818 0.41119 20.8333
55 1WY7 SAH 0.0308 0.40321 22.2222
56 5KJZ PCG 0.002174 0.45254 23.3333
57 3PNA CMP 0.00154 0.42829 25.974
58 2H6B 3C4 0.03255 0.40268 33.7449
59 5H5O PCG 0.001708 0.4094 34.8837
60 3I59 N6S 0.0001177 0.52275 44.856
61 3I59 N6R 0.0003966 0.49443 44.856
62 3I54 CMP 0.000166 0.43289 44.856
63 4N9I PCG 0.002144 0.48688 45.2381
64 4CYD CMP 0.000419 0.42094 45.7778
65 3KCC CMP 0.00164 0.46365 47.7366
Pocket No.: 2; Query (leader) PDB : 3LA3; Ligand: 2FT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3la3.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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