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Receptor
PDB id Resolution Class Description Source Keywords
2Y7P 1.85 Å NON-ENZYME: BINDING DNTR INDUCER BINDING DOMAIN IN COMPLEX WITH SALICYLATE. TRIGONAL CRYSTAL FORM BURKHOLDERIA SP. TRANSCRIPTION REGULATOR DNA-BINDING TRANSCRIPTION TRANSCRFACTOR TRANSCRIPTION REGULATION
Ref.: CRYSTAL STRUCTURES OF DNTR INDUCER BINDING DOMAINS COMPLEX WITH SALICYLATE OFFER INSIGHTS INTO THE ACT OF LYSR-TYPE TRANSCRIPTIONAL REGULATORS. MOL.MICROBIOL. V. 81 354 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEU A:1305;
Invalid;
none;
submit data
1221.46 C55 H112 O28 COCCO...
SAL A:1000;
A:1001;
Valid;
Valid;
none;
none;
Kd = 11.8 uM
138.121 C7 H6 O3 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Y7P 1.85 Å NON-ENZYME: BINDING DNTR INDUCER BINDING DOMAIN IN COMPLEX WITH SALICYLATE. TRIGONAL CRYSTAL FORM BURKHOLDERIA SP. TRANSCRIPTION REGULATOR DNA-BINDING TRANSCRIPTION TRANSCRFACTOR TRANSCRIPTION REGULATION
Ref.: CRYSTAL STRUCTURES OF DNTR INDUCER BINDING DOMAINS COMPLEX WITH SALICYLATE OFFER INSIGHTS INTO THE ACT OF LYSR-TYPE TRANSCRIPTIONAL REGULATORS. MOL.MICROBIOL. V. 81 354 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 2Y7K Kd = 11.8 uM SAL C7 H6 O3 c1ccc(c(c1....
2 2Y7P Kd = 11.8 uM SAL C7 H6 O3 c1ccc(c(c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 2Y7K Kd = 11.8 uM SAL C7 H6 O3 c1ccc(c(c1....
2 2Y7P Kd = 11.8 uM SAL C7 H6 O3 c1ccc(c(c1....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 families.
1 4RPN Kd = 110 nM PCI C6 H Cl5 O c1(c(c(c(c....
2 4RPO Kd = 22.8 nM T6C C6 H3 Cl3 O c1c(cc(c(c....
3 2Y7K Kd = 11.8 uM SAL C7 H6 O3 c1ccc(c(c1....
4 2Y7P Kd = 11.8 uM SAL C7 H6 O3 c1ccc(c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SAL; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 SAL 1 1
2 PHT 0.576923 0.636364
3 JKE 0.516129 0.625
4 DBH 0.5 0.869565
5 3HA 0.470588 0.633333
6 GRE 0.466667 0.909091
7 3GQ 0.419355 0.636364
8 GTQ 0.411765 0.952381
9 DOB 0.4 0.952381
10 CAQ 0.4 0.681818
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Y7P; Ligand: SAL; Similar sites found with APoc: 153
This union binding pocket(no: 1) in the query (biounit: 2y7p.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2P3C 3TL None
2 1N1D C2G None
3 1WUW TSU None
4 4XQM MAN None
5 3QXV MTX None
6 5NNT DPV None
7 2P3B 3TL None
8 1UVC STE None
9 4M8X KGQ None
10 3KP6 SAL None
11 4C1Q SAH None
12 5ZUN 9JX 0.917431
13 4KBS PX2 0.930233
14 2E5A LAQ 1.37615
15 2ET1 GLV 1.49254
16 4N02 FNR 1.83486
17 1RX0 FAD 1.83486
18 4COQ SAN 1.83486
19 1ODM ASV 1.83486
20 5CSD ACD 1.88679
21 6A9F 9BF 2.24215
22 1YKD CMP 2.29358
23 4CLI 5P8 2.29358
24 1EZ4 NAD 2.29358
25 3FV1 DYH 2.29358
26 1SR7 MOF 2.29358
27 3NHT U46 2.29358
28 3JUQ AKD 2.7027
29 3JUQ AJD 2.7027
30 1H9G COA MYR 2.75229
31 5K2M ADP 2.75229
32 4XFM THE 2.75229
33 4ZSY RW2 2.75229
34 6GSG RCO 2.75229
35 1SJD NPG 2.75229
36 4JX1 CAH 2.75229
37 2CXS F6P 2.75229
38 1Z6K OAA 2.75229
39 3G08 FEE 3.0303
40 1IDA 0PO 3.0303
41 5IF4 6AK 3.14465
42 3E8T UQ8 3.21101
43 3QWI CUE 3.21101
44 4WZ8 3W7 3.21101
45 2RH4 EMO 3.21101
46 1SQI 869 3.21101
47 4B7X NAP 3.21101
48 5JFL NAD 3.21101
49 1KOJ PAN 3.21101
50 3VEH 0GA 3.21101
51 3BY9 SIN 3.21101
52 2UW1 GVM 3.21101
53 3W54 RNB 3.21101
54 5GLN XYS 3.21101
55 1RQJ RIS 3.34448
56 6BA2 7KM 3.66972
57 2H7C COA 3.66972
58 4ZW9 GLC 3.66972
59 4ZW9 BGC 3.66972
60 3DLS ADP 3.66972
61 3KB6 NAD 3.66972
62 3OV6 MK0 3.66972
63 4XJ7 ADE 3.66972
64 3RUV ANP 3.66972
65 2NVA PL2 3.66972
66 2OAT PFM 3.66972
67 4KVX ACO 3.84615
68 4RYV ZEA 3.87097
69 1SIV PSI 4.0404
70 3KRB NAP 4.12844
71 2WUF KEM 4.12844
72 1Q3Q ANP 4.12844
73 4QIJ 1HA 4.12844
74 4KOT CE3 4.32099
75 3NUG NAD 4.45344
76 2ZCQ B65 4.58716
77 1XSE NDP 4.58716
78 5Y9D FAD 4.58716
79 2GQR ADP 4.58716
80 1MJJ HAL 4.58716
81 4G7A AZM 4.58716
82 2Q1A 2KT 4.58716
83 4DR9 BB2 4.6875
84 5CYV WCA 4.79452
85 3K9U ACO 5.03145
86 3PFD FDA 5.04587
87 2XXP DSL 5.04587
88 2GQS ADP 5.04587
89 2J8C U10 5.04587
90 4GJ3 0XP 5.04587
91 3V78 ET 5.28846
92 3KA2 2NC 5.41872
93 3FSM 2NC 5.41872
94 4G8R 96P 5.50459
95 1N9G NAP 5.50459
96 1WN3 HXC 5.88235
97 5CUO COA 5.94059
98 5T63 ALA ALA ALA ALA 5.9633
99 5FBN 5WF 5.9633
100 3NRZ FAD 5.9633
101 1FIQ FAD 5.9633
102 1M5B BN1 6.42202
103 1NSA BEN 6.42202
104 2OBD 2OB 6.42202
105 1T3Q FAD 6.42202
106 5TPR NAD 6.42202
107 5FQK 6NT 6.42202
108 5IXH OTP 6.8323
109 2FT0 ACO 6.88073
110 2YG2 FLC 6.97674
111 1KGI T4A 7.08661
112 4R38 RBF 7.14286
113 2QL9 CIT 7.2165
114 2V58 LZJ 7.33945
115 5O4F 8VE 7.33945
116 5ML3 DL3 7.38255
117 3WFD AXO 7.53425
118 2OHV NHL 7.79817
119 4C5N ACP 7.79817
120 5TBM 79A 7.82609
121 4IEN COA 7.97546
122 5MTE BB2 8.0292
123 3L9R L9R 8.16327
124 3L9R L9Q 8.16327
125 4BAE RWX 8.29268
126 1LBT T80 8.7156
127 1REQ DCA 8.7156
128 3WCA FPS 8.7156
129 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 9
130 5WL1 CUY 9.17431
131 5HCV 60R 9.63303
132 2OGA PGU 10.0917
133 4L80 1VU 10.5505
134 3TTI KBI 10.5505
135 3WDM ADN 11.0092
136 3NWQ 2NC 11.1111
137 1FFU FAD 11.9266
138 2WYV NAD 12.3853
139 5YS9 FAD 13.3028
140 2GC0 PAN 13.7615
141 2RHQ GAX 14.2202
142 3HUJ AGH 15.1376
143 1E8G FCR 15.1376
144 1E8G FAD 15.1376
145 3RUG DB6 15.5963
146 1N62 FAD 15.5963
147 5T2Z 017 16.1616
148 4INB 1F6 16.4384
149 5U23 TQP 16.9725
150 1T0S BML 20.9302
151 1EWF PC1 21.5596
152 3FXU TSU 25.2294
153 4RHE FMN 28.2297
Pocket No.: 2; Query (leader) PDB : 2Y7P; Ligand: SAL; 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: 2y7p.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2Y7P; Ligand: SAL; Similar sites found with APoc: 109
This union binding pocket(no: 3) in the query (biounit: 2y7p.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 2WG9 OCA 0.917431
2 1P7W PRO ALA PRO PHE ALA SER ALA 1.37615
3 4N65 FMN 1.37615
4 4N65 AQN 1.37615
5 5GSN FAD 1.83486
6 1U3G THF 2.1164
7 4AVB ACO 2.29358
8 1EZ0 NAP 2.29358
9 6FA4 GNP 2.31214
10 4RIF 3R2 2.75229
11 4NAT 2W5 3.125
12 3T50 FMN 3.125
13 2IHT TPP 3.21101
14 1U8V FAD 3.21101
15 3JQQ A2P 3.21101
16 4XDA ADP 3.21101
17 4DI8 0GZ 3.21101
18 4DI8 0GY 3.21101
19 3TA2 ATP 3.38983
20 1B55 4IP 3.5503
21 5ZTN CUR 3.66972
22 4Y30 SAH 3.66972
23 4Y30 49L 3.66972
24 3NC9 TR3 3.66972
25 3LHS SF8 3.66972
26 4UWH JXM 3.66972
27 5ZEC NAP 3.66972
28 3S5W FAD 4.12844
29 1OS1 PYR 4.12844
30 1OS1 ATP 4.12844
31 1LC3 NAD 4.12844
32 1I7L ATP 4.12844
33 6C28 WCA 4.30108
34 5I35 ANP 4.58716
35 5DXT 5H5 4.58716
36 5NII FAD 4.58716
37 1IA9 ANP 4.58716
38 5JDI NAP 4.58716
39 1J39 UPG 4.58716
40 4KQW NAP 4.58716
41 1XDS SAM 4.58716
42 3TPV ADE 4.58716
43 5K6A NAP 4.58716
44 4YLU R30 4.58716
45 5JCJ NAP 4.58716
46 3R5Z F42 4.82759
47 5H2U 1N1 5.04587
48 4USF 6UI 5.04587
49 3SRV S19 5.04587
50 5L0S UDP 5.04587
51 3V8S 0HD 5.04587
52 1UWZ THU 5.14706
53 3TY5 ADP 5.50459
54 3TY5 ATP 5.50459
55 1R27 MGD 5.50459
56 6GQM F8H 5.50459
57 4INI AMP 6.15385
58 4JWH SAH 6.42202
59 3CQD ATP 6.42202
60 4LH7 NMN 6.88073
61 4PU5 ANP 6.88073
62 4K81 GTP 6.88073
63 1P1C SAH 7.03518
64 5UAV NDP 7.33945
65 5UAV TFB 7.33945
66 6ADI 9UO 7.79817
67 5E4R NAP 7.79817
68 4XDZ NDP 7.79817
69 3BGD SAH 7.79817
70 5EEH SAH 7.79817
71 6D5L GNP 7.79817
72 6D5J GNP 7.79817
73 6D59 GNP 7.79817
74 6BVL GNP 7.79817
75 6D5M GNP 7.79817
76 6BVI GNP 7.79817
77 6BVM GNP 7.79817
78 6BVJ GNP 7.79817
79 6D5G GNP 7.79817
80 6BVK GNP 7.79817
81 6D5V GNP 7.79817
82 6D59 FVJ 7.79817
83 6D5H GNP 7.79817
84 1OBD ATP 8.25688
85 4AG8 AXI 8.7156
86 4ASE AV9 8.7156
87 4EN4 GT0 9.17431
88 4EN4 GT1 9.17431
89 4EN4 ATP 9.17431
90 5Z84 CHD 9.41177
91 5ZCO CHD 9.41177
92 5W4W 9WG 9.63303
93 5Y80 IRE 9.63303
94 5DX0 SFG 9.63303
95 5DX1 SFG 9.63303
96 1MO9 FAD 11.0092
97 1MO9 KPC 11.0092
98 5UIJ TYD 11.9266
99 4OHU 2TK 12.3853
100 4OHU NAD 12.3853
101 1GCK ASP PLP 12.844
102 4UTW RFW 13.3028
103 4UTU LRY 13.3028
104 2J9D ADP 13.4454
105 4AT3 LTI 14.3813
106 2IU8 PLM 15.1376
107 1QMG APX 15.5963
108 5WXK TYD 22.0183
109 4PIV 2W4 27.9817
Pocket No.: 4; Query (leader) PDB : 2Y7P; Ligand: SAL; 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: 2y7p.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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