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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;
submit data
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 209 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 175 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 149 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 with APoc: 148
This union binding pocket(no: 1) in the query (biounit: 3la3.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZMF CMP None
2 2BIF BOG 0.823045
3 2JFN GLU 1.23457
4 3QPB URA 1.64609
5 4WCX ALA 2.05761
6 1YKD CMP 2.05761
7 2GZM DGL 2.05761
8 5C8W PCG 2.0979
9 4RVU NDP 2.46914
10 4WAS NAP 2.46914
11 4URL XAM 2.46914
12 2GFD RDA 2.54237
13 4CS9 AMP 2.6455
14 4RI1 ACO 2.68817
15 3OCP CMP 2.8777
16 5MEX SZZ 2.88066
17 3G9E RO7 2.88066
18 5K2M ADP 2.88066
19 1TKB N1T 2.88066
20 5MEX PAP 2.88066
21 4MOP 2H5 3.29218
22 1T3Q MCN 3.29218
23 5L92 C0R 3.29218
24 1P0F NAP 3.29218
25 5K8S CMP 3.37838
26 1NQ7 ARL 3.7037
27 1N4H REA 3.7037
28 1D1T NAD 3.7037
29 4A0S NAP 3.7037
30 5KOD IAC 3.7037
31 5DEP UD1 3.7037
32 2IO8 ADP 3.71567
33 3WLE NAD 4.11523
34 4DDY DN6 4.11523
35 6ADI 9UO 4.11523
36 4MO2 FDA 4.11523
37 5GZ9 ANP 4.11523
38 1M9H NAD 4.11523
39 2BME GNP 4.30108
40 2YC5 6BC 4.38596
41 1EU1 MGD 4.52675
42 5H41 BGC GLC 4.52675
43 5H41 IFM 4.52675
44 1R9J TPP 4.52675
45 4I4Z 2NE 4.52675
46 5C9P FUC 4.52675
47 1RDT 570 4.54545
48 5HWK BEZ 4.58333
49 1FM9 570 4.62185
50 2DC1 CIT 4.66102
51 3H0A D30 4.82456
52 4O4K 2PK 4.93827
53 1ITZ TPP 4.93827
54 1U8V FAD 4.93827
55 2FFU UDP 4.93827
56 4EKQ NPO 5.34759
57 1H2B NAJ 5.34979
58 2JFZ 003 5.34979
59 2JFZ DGL 5.34979
60 5ND5 TPP 5.34979
61 2R5N RP5 5.34979
62 2R5N TPP 5.34979
63 2R5N R5P 5.34979
64 2F7A BEZ 5.60345
65 3A4V PYR 5.76132
66 3A4V NAD 5.76132
67 3ZKI WZV 5.76132
68 2YVF NAD 6.17284
69 2YVF FAD 6.17284
70 3EYA TDP 6.17284
71 1EHI PHY 6.17284
72 3TWO NDP 6.58436
73 5WS9 ATP 6.58436
74 5FJJ MAN 6.58436
75 1DUV PSQ 6.58436
76 2C94 TSF 6.875
77 3W8X FTK 6.99588
78 3W8X FAD 6.99588
79 1QM5 PLP 6.99588
80 2ARC ARA 6.99588
81 1R37 NAD 6.99588
82 2DM6 IMN 6.99588
83 4RGQ NDP 6.99588
84 4IMG NGF 7.16724
85 3AQT RCO 7.40741
86 3PXP MYR 7.40741
87 2VSU ACO 7.81893
88 5A4W QCT 8.23045
89 1ZBQ NAD 8.23045
90 2VSS ACO 8.23045
91 4AVB CMP 8.64198
92 3OIX FMN 8.64198
93 5VJE GOS 8.64198
94 5BX3 NOJ 8.64198
95 4WZV E40 8.75
96 4EXO PYR 8.90411
97 4RW3 DKA 9.0535
98 1ORR NAD 9.0535
99 4QIJ 1HA 9.0535
100 1K7L 544 9.46502
101 5HM3 649 9.46502
102 3FEI CTM 9.46502
103 4KU7 PCG 9.80392
104 3IBH GSH 9.87654
105 1D0L BLG 9.87654
106 3T4L ZEA 9.87654
107 5NTW 98N 10.1167
108 5W10 CMP 10.7692
109 4NSQ COA 11.0526
110 5JAX 6J7 11.1111
111 4B7X NAP 11.1111
112 5IXK 6EW 11.4035
113 5W0N 2KH 11.5226
114 5UXF 2BA 11.5226
115 4GKV NAD 11.9048
116 3OF1 CMP 12.3457
117 3OKI OKI 12.4464
118 4OIV XX9 12.8319
119 1QSM ACO 13.1579
120 1NE6 SP1 13.1687
121 6BA2 7KM 13.1687
122 4ZSY RW2 13.1687
123 2QRD ATP 13.4021
124 5BV6 35G 15.1316
125 3CF6 SP1 15.2263
126 6D5L FW7 16.1677
127 6D5V FVY 16.1677
128 6D5M FW4 16.1677
129 1CX4 CMP 16.8724
130 3OZG SSI 16.8724
131 5CG1 NAD BBN 16.8724
132 2PTM CMP 19.697
133 5KBF CMP 19.7531
134 3SHR CMP 20.1646
135 4OFG PCG 20.8333
136 1WY7 SAH 22.2222
137 5KJZ PCG 23.3333
138 5LS7 ACO 24.3902
139 3PNA CMP 25.974
140 5ODQ FAD 27.1429
141 4MUV PCG 28.169
142 5H5O PCG 34.8837
143 3I59 N6S 44.856
144 3I54 CMP 44.856
145 3I59 N6R 44.856
146 4N9I PCG 45.2381
147 4CYD CMP 45.7778
148 3KCC CMP 47.7366
Pocket No.: 2; Query (leader) PDB : 3LA3; Ligand: 2FT; Similar sites found with APoc: 86
This union binding pocket(no: 2) in the query (biounit: 3la3.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 4XJC TTP None
2 6DEF GCP 1.23457
3 1BGQ RDC 1.33333
4 5LU5 M7P 1.52284
5 3CV6 HXS 2.05761
6 3CV6 NAP 2.05761
7 2IV3 UDP 2.05761
8 6BMS PLM 2.46914
9 2BOY BHO 2.46914
10 4JGP PYR 2.76498
11 3LXK MI1 2.88066
12 3RUV ANP 2.88066
13 3MMH SME 2.99401
14 1U3U NAD 3.29218
15 1U3U BNF 3.29218
16 2J5V PCA 3.29218
17 6GFK SAH 3.29218
18 3BW2 FMN 3.29218
19 2YY7 NAD 3.29218
20 4OOE FOM 3.29218
21 3ZOK GLY 3.29218
22 4ZSI GLP 3.50877
23 2WCJ M21 3.5461
24 5OYH T99 3.62694
25 3WGT FAD 3.7037
26 1CDO NAD 3.7037
27 4XRZ SI6 3.7037
28 5EXW 7DT 3.7037
29 6FQZ 6PG 3.7037
30 1ZUW DGL 3.7037
31 5D9J 0N8 3.74332
32 5G3U ITW 4.11523
33 4MO2 FAD 4.11523
34 3JYN NDP 4.52675
35 5THZ SAH 4.52675
36 1H5R G1P 4.52675
37 5E2N V14 4.52675
38 1YQD NAP 4.52675
39 1PK8 ATP 4.52675
40 5M3E APR 4.84848
41 3OU2 SAH 5.04587
42 2IVN ANP 5.34979
43 1F8F NAD 5.34979
44 4NES UDP 5.34979
45 1F8Y 5MD 5.73248
46 4FWE FAD 5.76132
47 4MIG G3F 5.76132
48 4M52 FAD 5.76132
49 1H82 FAD 6.17284
50 4GU5 FAD 6.58436
51 3QWB NDP 6.58436
52 5GUD NDP 6.58436
53 5GUD 2IT 6.58436
54 1EM6 NBG 6.99588
55 4RGQ 1GP 6.99588
56 2VZ6 FEF 6.99588
57 2NLI LAC 6.99588
58 2NLI FMN 6.99588
59 5O2D 9HH 7
60 6G9I CXX 7.14286
61 6F5U CQN 7.14286
62 4HSU FAD 7.25806
63 4GUT FAD 7.25806
64 2Z9I GLY ALA THR VAL 7.40741
65 3KJS DQ1 7.40741
66 1VHD NAP 7.40741
67 2GKS ADP 7.40741
68 4ZLU ADP 7.40741
69 4OCJ NDG 7.81893
70 3AXB FAD 7.81893
71 3X44 PUS 7.81893
72 4E3Q PMP 7.81893
73 3E4O SIN 8.23045
74 1S7N COA 8.24176
75 5YB7 ORN 8.64198
76 5YB7 FAD 8.64198
77 3S2U UD1 9.0535
78 3WXM GTP 9.0535
79 2NPA MMB 9.46502
80 3X0V FAD 11.1111
81 2WW4 ADP 11.9342
82 1HFS L04 13.75
83 2X5W K2B 14.4033
84 2VVT DGL 20.1646
85 2VVT I24 20.1646
86 2JFQ DGL 30.8642
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