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Receptor
PDB id Resolution Class Description Source Keywords
3GF2 1.8 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE HYPOTHETICAL REGULATOR ST1710 COMPL SODIUM SALICYLATE SULFOLOBUS TOKODAII TRANSCRIPTION REGULATOR ST1710 MARR DNA-BINDING TRANSCRITRANSCRIPTION REGULATION STRUCTURAL GENOMICS NPPSFA NATIPROJECT ON PROTEIN STRUCTURAL AND FUNCTIONAL ANALYSES RIKESTRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI
Ref.: ST1710-DNA COMPLEX CRYSTAL STRUCTURE REVEALS THE DN MECHANISM OF THE MARR FAMILY OF REGULATORS. NUCLEIC ACIDS RES. V. 37 4723 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SAL A:147;
Valid;
none;
Kd = 20 mM
138.121 C7 H6 O3 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3GF2 1.8 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE HYPOTHETICAL REGULATOR ST1710 COMPL SODIUM SALICYLATE SULFOLOBUS TOKODAII TRANSCRIPTION REGULATOR ST1710 MARR DNA-BINDING TRANSCRITRANSCRIPTION REGULATION STRUCTURAL GENOMICS NPPSFA NATIPROJECT ON PROTEIN STRUCTURAL AND FUNCTIONAL ANALYSES RIKESTRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI
Ref.: ST1710-DNA COMPLEX CRYSTAL STRUCTURE REVEALS THE DN MECHANISM OF THE MARR FAMILY OF REGULATORS. NUCLEIC ACIDS RES. V. 37 4723 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 3GF2 Kd = 20 mM SAL C7 H6 O3 c1ccc(c(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 3GF2 Kd = 20 mM SAL C7 H6 O3 c1ccc(c(c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 3GF2 Kd = 20 mM 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 : 3GF2; Ligand: SAL; Similar sites found with APoc: 130
This union binding pocket(no: 1) in the query (biounit: 3gf2.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 5CSD ACD None
2 2FP2 TSA None
3 3RV5 DXC None
4 2JBZ COA None
5 5LPA 71R None
6 5LPA ATP None
7 1OLM VTQ None
8 4OMJ 2TX None
9 1O6U PLM None
10 4PGK Y69 None
11 5CHR 4NC None
12 5BQI 4UL None
13 5BQI GSH None
14 1UVC STE None
15 4RHP PEF None
16 3QMN COA None
17 6B21 C9V None
18 3I51 6PL None
19 1WS1 BB2 None
20 2FV5 541 1.36986
21 1UBY DMA 2.05479
22 3D72 FAD 2.05479
23 5DUF G7A 2.05479
24 3IS2 FAD 2.05479
25 3W68 VIV 2.05479
26 2RH1 CLR 2.05479
27 3NT6 COA 2.73973
28 5MFI LYS ARG LYS ARG LYS ARG LYS ARG 2.73973
29 2PX6 DH9 2.73973
30 5K52 OCD 2.73973
31 1HK8 DGT 2.73973
32 6GL8 F3Q 2.73973
33 2VWA PTY 2.9703
34 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 3.42466
35 4KBS PX2 3.42466
36 4RC8 STE 3.42466
37 1J78 VDY 3.42466
38 3LEO GSH 3.87097
39 5FUS DAO 4.10959
40 4DR9 BB2 4.10959
41 5LWY OLB 4.20168
42 5LWY OLA 4.20168
43 5MTE BB2 4.37956
44 4Y9J UCC 4.79452
45 4LY9 S6P 4.79452
46 4LY9 1YY 4.79452
47 4PJT 2YQ 4.79452
48 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 4.79452
49 2GWH PCI 4.79452
50 5H94 LYS MET ASN THR GLN PHE THR ALA VAL 4.79452
51 1IYK MYA 4.79452
52 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 4.79452
53 3E3U NVC 4.79452
54 3G58 988 4.79452
55 3G4G D71 4.79452
56 5B4B LP5 4.79452
57 3AI3 SOE 5.47945
58 2O1V ADP 5.47945
59 1ELW GLY PRO THR ILE GLU GLU VAL ASP 5.9322
60 2Q2Y ADP 6.16438
61 2Q2Y MKR 6.16438
62 1R5L VIV 6.16438
63 2VAT COA 6.16438
64 5UWA 8ND 6.16438
65 5U1M ACE LEU TYR ALA SER SER ASN PRO ALA PTR 6.66667
66 6CHP F0Y 6.84932
67 5NWI TYR PHE SER SEP ASN 6.84932
68 5BV6 35G 6.84932
69 4Q0A 4OA 6.84932
70 5OHJ 9VE 6.84932
71 6BMS PLM 6.84932
72 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 6.84932
73 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 7
74 3ICT COA 7.53425
75 3ICS COA 7.53425
76 5AZC PGT 7.53425
77 5K53 STE 7.53425
78 3RS8 ALA TRP LEU PHE GLU ALA 7.53425
79 5X4Q 7Z6 7.80142
80 5LX9 OLB 8.21918
81 4RW3 PLM 8.21918
82 2D5Z L35 8.21918
83 1G27 BB1 8.21918
84 1XVB 3BR 8.21918
85 4RW3 TDA 8.21918
86 1S17 GNR 8.21918
87 3W5N RAM 8.90411
88 4F06 PHB 8.90411
89 6BR9 6OU 8.90411
90 3EE4 MYR 8.90411
91 5N1X 8HH 9.32203
92 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 9.58904
93 6BJ3 ILE PRO LEU THR GLU GLU ALA GLU LEU 9.58904
94 4XU6 TDA 9.58904
95 2DYS PGV 10.2041
96 2DYS TGL 10.2041
97 2DYR TGL 10.2041
98 5ZCO PGV 10.2041
99 5Z84 PGV 10.2041
100 2DYR PEK 10.2041
101 2DYS PEK 10.2041
102 2DYR PGV 10.2041
103 5ZCO PEK 10.2041
104 3V66 D3A 10.274
105 3WOL VAL TYR 10.274
106 2OBD 2OB 10.9589
107 2OKL BB2 10.9589
108 2OBD PCW 10.9589
109 3ND6 ATP 10.9589
110 1LQY BB2 12.3288
111 2BIF BOG 13.0137
112 3LOO B4P 14.3836
113 3W54 RNB 14.3836
114 1T0S BML 14.3836
115 3BQD DAY 16.4384
116 5C9J DAO 16.4384
117 3H0A D30 16.4384
118 3AHQ FAD 17.1233
119 5UC9 MYR 18.4932
120 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 19.1781
121 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 19.863
122 2FKW RG1 21.9512
123 2EI4 22B 23.2877
124 3NRR NAP 23.9726
125 3NRR D16 23.9726
126 5EK3 5PK 26.0274
127 5TO8 7FM 26.0274
128 1M2Z BOG 28.5714
129 4IVG ANP 32.1918
130 4IPE ANP 32.1918
Pocket No.: 2; Query (leader) PDB : 3GF2; 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: 3gf2.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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