Receptor
PDB id Resolution Class Description Source Keywords
3GF2 1.8 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE HYPOTHETICAL REGULATOR ST1710 COMPLEXED WITH SODIUM SALICYLATE SULFOLOBUS TOKODAII TRANSCRIPTION REGULATOR ST1710 MARR DNA-BINDING TRANSCRIPTION TRANSCRIPTION REGULATION STRUCTURAL GENOMICS NPPSFA NATIONAL PROJECT ON PROTEIN STRUCTURAL AND FUNCTIONAL ANALYSES RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI
Ref.: ST1710-DNA COMPLEX CRYSTAL STRUCTURE REVEALS THE DNA BINDING 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 COMPLEXED WITH SODIUM SALICYLATE SULFOLOBUS TOKODAII TRANSCRIPTION REGULATOR ST1710 MARR DNA-BINDING TRANSCRIPTION TRANSCRIPTION REGULATION STRUCTURAL GENOMICS NPPSFA NATIONAL PROJECT ON PROTEIN STRUCTURAL AND FUNCTIONAL ANALYSES RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI
Ref.: ST1710-DNA COMPLEX CRYSTAL STRUCTURE REVEALS THE DNA BINDING 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 257 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 222 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 185 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: 133
This union binding pocket(no: 1) in the query (biounit: 3gf2.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2D37 NAD 0.002314 0.46828 None
2 2D37 FMN 0.002158 0.46828 None
3 3RV5 DXC 0.003667 0.44722 None
4 2ALG HP6 0.004987 0.44218 None
5 2ALG DAO 0.004987 0.44218 None
6 1XX4 BAM 0.001424 0.44069 None
7 2W3L DRO 0.001525 0.43933 None
8 1NF8 BOG 0.001707 0.43255 None
9 4NPT 017 0.004148 0.43103 None
10 2PT9 2MH 0.02161 0.42684 None
11 1C3V NDP 0.02019 0.42501 None
12 2YBQ UP2 0.02948 0.42194 None
13 2VBQ BSJ 0.02718 0.42173 None
14 1YWQ FMN 0.009772 0.4205 None
15 3QQA TCH 0.01924 0.41527 None
16 1P72 ADP 0.03674 0.41175 None
17 1B66 BIO 0.03072 0.40527 None
18 2YGN PCF 0.0446 0.40514 None
19 1TO9 HMH 0.009368 0.40328 None
20 1IUP ALQ 0.01124 0.43666 1.36986
21 4TSK TLA 0.01387 0.41889 1.36986
22 1B8U OAA 0.009817 0.44207 2.05479
23 3WBF API 0.01628 0.43206 2.05479
24 1B8U NAD 0.009512 0.42857 2.05479
25 1TOI HCI 0.02365 0.41913 2.05479
26 5FIT AP2 0.01106 0.41362 2.73973
27 2HGZ PBF 0.03428 0.4058 2.73973
28 1BTN I3P 0.02554 0.40683 2.83019
29 2VWA PTY 0.005265 0.40918 2.9703
30 1DUC DUD 0.005837 0.43798 2.98507
31 1PFK ADP 0.0006099 0.47754 3.42466
32 3P0K FAD 0.004704 0.44516 3.42466
33 3VPQ GSH 0.008151 0.40917 3.42466
34 1TU3 GNP 0.03743 0.40524 3.42466
35 3RO7 TDR 0.04402 0.40423 3.42466
36 3FS8 ACO 0.01102 0.46993 4.10959
37 3FS8 TDR 0.01028 0.46993 4.10959
38 1KOL NAD 0.008765 0.44909 4.10959
39 1SS4 GSH 0.004888 0.44319 4.10959
40 4NAT ADP 0.04764 0.43645 4.10959
41 2CKM AA7 0.02521 0.43013 4.10959
42 1R6W 164 0.008621 0.42309 4.10959
43 5YAS FAC 0.00761 0.4188 4.10959
44 3D3W NAP 0.03067 0.41576 4.10959
45 1KDK DHT 0.02051 0.4139 4.10959
46 2GSD NAD 0.04859 0.40966 4.10959
47 1H8G CHT 0.0225 0.40107 4.21053
48 3NYQ MCA 0.01797 0.42874 4.79452
49 3RFV NAI 0.03374 0.41009 4.79452
50 2PWY SAH 0.03689 0.4028 4.79452
51 5CSM TRP 0.0148 0.40026 4.79452
52 3VHZ SOG 0.02767 0.44107 5.47945
53 3VHZ L2P GLC MAN SGA 0.03091 0.44107 5.47945
54 3AHC TPP 0.009437 0.44048 5.47945
55 2XVE FAD 0.03201 0.43761 5.47945
56 4GCS 1RG 0.0166 0.42071 5.47945
57 2V5E SCR 0.008239 0.414 5.47945
58 3V1U NAD 0.03034 0.40982 5.47945
59 1A8R GTP 0.02869 0.40355 5.47945
60 3UR0 SVR 0.03908 0.42257 6.16438
61 4G1V FAD 0.02817 0.41404 6.16438
62 4O1M NAD 0.03713 0.41038 6.16438
63 1ITZ TPP 0.028 0.40874 6.16438
64 1SBZ FMN 0.002281 0.47414 6.84932
65 1M5B BN1 0.01648 0.45072 6.84932
66 1VDC FAD 0.02428 0.43593 6.84932
67 1A69 FMB 0.04303 0.43055 6.84932
68 3ZS7 ATP 0.01535 0.42007 6.84932
69 3GWT 066 0.03183 0.41494 6.84932
70 3DDC GNP 0.02536 0.41371 6.84932
71 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.01708 0.40897 6.84932
72 4GYW UDP 0.04391 0.40887 6.84932
73 4KCF AKM 0.03558 0.40358 6.84932
74 3TCT 3MI 0.02684 0.43654 7.08661
75 2QQF A1R 0.002799 0.46114 7.53425
76 1MDZ DCS 0.006119 0.45368 7.53425
77 1MDZ PLP 0.005792 0.45368 7.53425
78 1AUA BOG 0.002954 0.43222 7.53425
79 3S2Y FMN 0.005918 0.43084 7.53425
80 1V2G OCA 0.01197 0.412 7.53425
81 1FP1 HCC 0.01772 0.41198 7.53425
82 1PL6 572 0.04564 0.40906 7.53425
83 1PL6 NAD 0.02705 0.40799 7.53425
84 2B4Q NAP 0.008284 0.44333 8.21918
85 4KXV TDP DX5 0.01488 0.43929 8.21918
86 1H2B NAJ 0.03612 0.41431 8.21918
87 4JRB PGT 0.016 0.40609 8.21918
88 1JUV NDP 0.04512 0.40245 8.21918
89 1EP2 FMN 0.01225 0.4322 8.90411
90 1RKD RIB 0.02866 0.41839 8.90411
91 1RKD ADP 0.02866 0.41839 8.90411
92 2D5X L35 0.005669 0.4163 8.90411
93 1QY1 PRZ 0.01874 0.41423 8.90411
94 3HY3 10F 0.02684 0.40966 8.90411
95 4E1N TQX 0.00464 0.44545 9.58904
96 4I71 AGV 0.007485 0.42999 9.58904
97 2R40 EPH 0.02097 0.42359 9.58904
98 2R40 20E 0.02643 0.41143 9.58904
99 4PO2 ASN ARG LEU LEU LEU THR GLY 0.03188 0.40447 9.58904
100 4PLG NAI 0.02706 0.42484 10.274
101 4PLG OXM 0.02706 0.42484 10.274
102 1VPM COA 0.02229 0.41365 10.274
103 3GB5 FMN 0.01918 0.41206 10.274
104 2AMV BIN 0.002093 0.49393 10.9589
105 4RJK PYR 0.009854 0.41931 10.9589
106 2VKL MLT 0.008463 0.41344 11.1111
107 1YBH FAD 0.0227 0.43071 11.6438
108 4TSM MTT 0.01192 0.41639 11.6438
109 1WUR 8DG 0.03637 0.40164 11.6438
110 2OHV NHL 0.007002 0.41789 12.3288
111 4G10 GSH 0.02022 0.40546 12.3288
112 1Y4Z PCI 0.00819 0.40244 12.3288
113 3C1O NAP 0.04299 0.40088 12.3288
114 1HDR NAD 0.007193 0.46474 13.0137
115 2GJ3 FAD 0.004812 0.44111 13.3333
116 4OYA 1VE 0.02219 0.46138 13.6986
117 3S9K CIT 0.01278 0.41419 13.6986
118 1FS5 16G 0.01768 0.41202 13.6986
119 3MBG FAD 0.007094 0.44118 14.3885
120 1TIW FAD 0.006528 0.45778 16.4384
121 1TIW TFB 0.006528 0.45778 16.4384
122 4TMK T5A 0.02181 0.46536 17.1233
123 2HGS ADP 0.00968 0.42987 17.1233
124 2NS1 ADP 0.005321 0.45735 18.1034
125 1R37 NAD 0.03299 0.41739 19.1781
126 2NT8 ATP 0.04985 0.40267 19.863
127 1TDF NAP 0.02687 0.44636 20.5479
128 1TDF FAD 0.03995 0.42361 20.5479
129 1EZV SMA 0.007475 0.44151 21.2329
130 3TA2 ATP 0.02515 0.42293 22.8814
131 3TKA CTN 0.01204 0.41739 25.3425
132 1M2Z BOG 0.02287 0.40323 28.5714
133 1D6H COA 0.00958 0.45392 29.4521
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