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Receptor
PDB id Resolution Class Description Source Keywords
3BPX 1.95 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF MARR METHANOBACTERIUM THERMOAUTOTROPHICUM MARR TRANSCRIPTION FACTOR WINGED HELIX MOTIF DNA BINDINGDNA-BINDING TRANSCRIPTION REGULATION TRANSCRIPTION REGULATOR
Ref.: STRUCTURAL INSIGHT ON THE MECHANISM OF REGULATION OF THE MARR FAMILY OF PROTEINS: HIGH-RESOLUTION CRYSTAL STRUCTURE OF A TRANSCRIPTIONAL REPRESSOR FROM METHANOBACTERIUM THERMOAUTOTROPHICUM. J.MOL.BIOL. V. 377 655 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:146;
A:147;
A:148;
A:149;
B:146;
B:147;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
SAL A:257;
B:258;
Valid;
Valid;
none;
none;
Kd = 0.5 mM
138.121 C7 H6 O3 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3BPX 1.95 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF MARR METHANOBACTERIUM THERMOAUTOTROPHICUM MARR TRANSCRIPTION FACTOR WINGED HELIX MOTIF DNA BINDINGDNA-BINDING TRANSCRIPTION REGULATION TRANSCRIPTION REGULATOR
Ref.: STRUCTURAL INSIGHT ON THE MECHANISM OF REGULATION OF THE MARR FAMILY OF PROTEINS: HIGH-RESOLUTION CRYSTAL STRUCTURE OF A TRANSCRIPTIONAL REPRESSOR FROM METHANOBACTERIUM THERMOAUTOTROPHICUM. J.MOL.BIOL. V. 377 655 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 3BPX Kd = 0.5 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 3BPX Kd = 0.5 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 3BPX Kd = 0.5 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 : 3BPX; Ligand: SAL; Similar sites found with APoc: 185
This union binding pocket(no: 1) in the query (biounit: 3bpx.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 2BYC FMN None
2 5UFS 1TA None
3 5TVI MYR None
4 3RY9 1CA None
5 3GN8 DEX None
6 2Q1H AS4 None
7 2HVW DDN None
8 4P6X HCY None
9 1E6W NAD None
10 4E2J MOF None
11 1E3W NAD None
12 1DQE BOM None
13 1KPH SAH None
14 2WAT COA None
15 1KPG SAH None
16 4UDB CV7 None
17 4X3H ARG ILE PRO SER TYR ARG TYR ARG TYR 1.26582
18 4JWF SAH 1.35135
19 4XU6 TDA 2.02703
20 4B5P ACO 2.02703
21 1XX4 BAM 2.02703
22 1YDK GTX 2.02703
23 2HFN FMN 2.02703
24 1QSM ACO 2.02703
25 2O07 MTA 2.02703
26 3VVY ET 2.7027
27 4J24 EST 2.7027
28 6CD1 PLG 2.7027
29 4J26 EST 2.7027
30 5AZC PGT 2.7027
31 3AQT RCO 2.7027
32 1U3R 338 2.7027
33 6CD1 PLS 2.7027
34 2WCJ M21 2.83688
35 4WT2 3UD 2.85714
36 2DQA NAG NAG NAG 3.22581
37 5FM0 WAQ 3.37838
38 2QWO ADP 3.37838
39 5MW4 5JU 3.37838
40 5JE8 NAD 3.37838
41 3UMV FAD 3.37838
42 5T9F TYR 3.37838
43 5T9F NAP 3.37838
44 1WP4 NDP 3.37838
45 5Z3I ADE 3.37838
46 4YNU FAD 3.37838
47 5V13 JH3 3.37838
48 4I4Z 2NE 3.37838
49 3ZUY TCH 3.37838
50 5T9E NAP 3.37838
51 5TUX ECH 3.40557
52 3RGA ILD 3.88693
53 4LY9 1YY 4.05405
54 4H6U ACO 4.05405
55 6BMS PLM 4.05405
56 5TK8 7D5 4.05405
57 4O4Z N2O 4.05405
58 5UR6 8KM 4.05405
59 3WHB DCC 4.05405
60 1SR7 MOF 4.05405
61 5L7G 6QE 4.05405
62 2C9E PID 4.05405
63 4OAR 2S0 4.05405
64 4KBS PX2 4.05405
65 1T3D CYS 4.05405
66 2QUN FUD 4.05405
67 3WCA FPS 4.05405
68 1SJD NPG 4.05405
69 4NBT NAD 4.05405
70 6C1R EFD 4.05405
71 5N26 CPT 4.72973
72 4HXY NDP 4.72973
73 2I7C AAT 4.72973
74 2A1L PCW 4.72973
75 2XD3 GLC GLC GLC GLC GLC GLC GLC 4.72973
76 5BV6 35G 4.72973
77 4DS8 A8S 4.72973
78 2PT9 2MH 4.72973
79 5XNC MTA 4.72973
80 3MBG FAD 5.03597
81 3D78 NBB 5.04202
82 4RW3 DKA 5.40541
83 5HGR 45D 5.40541
84 1W6U HXC 5.40541
85 2PFC PLM 5.40541
86 2Z7I 742 5.40541
87 5BSR AMP 5.40541
88 1PZO CBT 5.40541
89 1TE2 PGA 5.40541
90 2WKW W22 5.40541
91 2YI0 YI0 5.40541
92 1LW4 TLP 5.40541
93 3RO7 TDR 5.40541
94 2Q4W FAD 5.40541
95 3O55 FAD 5.6
96 3KFC 61X 6.08108
97 1O7Q UDP 6.08108
98 5GK9 ACO 6.08108
99 4M0R 644 6.08108
100 1RJD SAM 6.08108
101 4V24 GYR 6.08108
102 4CDN FAD 6.08108
103 5FB3 NDP 6.08108
104 3KRU FMN 6.08108
105 1O7Q GAL NAG 6.08108
106 5K53 STE 6.10687
107 1OQC FAD 6.4
108 5Z1N PEF 6.75676
109 4XDA RIB 6.75676
110 4XDA ADP 6.75676
111 4WAS COO 6.75676
112 4YUS FMN 6.75676
113 4WAS NAP 6.75676
114 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 6.75676
115 5X68 FAD 6.75676
116 5W7B MYR 6.75676
117 1L1E SAH 6.75676
118 3PF7 MLA 6.75676
119 1YYE 196 6.75676
120 1YB5 NAP 6.75676
121 5DX3 EST 7.43243
122 6ESN BWE 7.43243
123 4Q0A 4OA 7.43243
124 4MG8 27J 7.43243
125 5WGD EST 7.43243
126 5WGQ EST 7.43243
127 5HYR EST 7.43243
128 5DXE EST 7.43243
129 5NTW 98N 7.43243
130 4MG9 27K 7.43243
131 4MGB XDH 7.43243
132 4GU5 FAD 7.43243
133 1ZED PNP 7.43243
134 2V1O COA 7.43243
135 3UUD EST 7.43243
136 2F1K NAP 7.43243
137 5DXG EST 7.43243
138 4TUZ 36J 7.43243
139 4MGD 27N 7.43243
140 3JRS A8S 8.10811
141 3KDJ A8S 8.10811
142 3H0A D30 8.10811
143 3SP6 IL2 8.10811
144 4L2I FAD 8.10811
145 5IXK 6EW 8.10811
146 1RDT L79 8.10811
147 1K7L 544 8.10811
148 3FEI CTM 8.10811
149 5K52 OCD 8.30189
150 4I90 CHT 8.78378
151 5HGZ ACO 8.78378
152 4NAT 2W5 8.78378
153 1WWZ ACO 8.78378
154 2YFB SIN 8.78378
155 4WQ2 3SU 8.78378
156 6EKZ SNP 9.45946
157 3BNK FMN 9.45946
158 3TO7 COA 9.45946
159 4EU7 COA 9.45946
160 4I6G FAD 10.1351
161 5Z5I XYP 10.1351
162 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 10.1351
163 2QJY SMA 10.1351
164 4IJP 1EH 10.8108
165 4WVO 3UZ 10.8108
166 5AG3 3EB 10.8108
167 2NP9 YE1 10.8108
168 5UI2 EQ3 11.4865
169 6G28 AR6 11.4865
170 2HJ3 FAD 12.8
171 3GFZ FMN 13.5135
172 5KJU 6TO 13.5135
173 4OKZ 3E9 13.5135
174 1M2Z DEX 14.1892
175 4LSJ LSJ 14.1892
176 3BQD DAY 14.1892
177 5U97 PIT 14.8649
178 4G6I RS3 15.5405
179 1IUP ALQ 15.5405
180 1WOQ BGC 16.2162
181 5EXW 7DT 16.8919
182 2V7Y ADP 16.8919
183 2A14 SAH 18.9189
184 5ZCO TGL 21.7391
185 5JWI ARG GLU 22.2973
Pocket No.: 2; Query (leader) PDB : 3BPX; Ligand: SAL; Similar sites found with APoc: 91
This union binding pocket(no: 2) in the query (biounit: 3bpx.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 3ZW2 NAG GAL FUC None
2 3CYI ATP None
3 5XK9 GST None
4 5EPO TUD None
5 3ZW2 GAL FUC None
6 1S14 NOV None
7 5URV NER None
8 5XK9 DMA None
9 3AY6 BGC None
10 3AY6 NAI None
11 1V7C HEY 2.02703
12 1SVM ATP 2.02703
13 2VOS ADP 2.7027
14 3RWO GDP 2.7027
15 4EOY ASN ASP TRP LEU LEU PRO SER TYR 3.125
16 4YZC STU 3.37838
17 5EO8 TFU 3.37838
18 5WRE 7TL 4.05405
19 5GP0 GPP 4.05405
20 3MQG U5P 4.05405
21 2NLI LAC 4.05405
22 2NLI FMN 4.05405
23 3MQG ACO 4.05405
24 5DF1 NAP 4.05405
25 5DF1 58X 4.05405
26 5YJI SAH 4.05405
27 5YJI 8WO 4.05405
28 5MWY YNU 4.05405
29 1C1X HFA 4.05405
30 3O84 HTJ 4.05405
31 5JPH COA 4.16667
32 4YAG NAI 4.72973
33 4R29 SAM 4.72973
34 2GWH PCI 4.72973
35 5U3B 7TD 4.72973
36 4R57 ACO 4.72973
37 4AZP A9M 5.07246
38 1V35 NAI 5.16717
39 4WN5 MVC 5.21739
40 4B7P 9UN 5.40541
41 4CQM NAP 5.40541
42 6B8O PSF 5.40541
43 4FHD EEM 6.08108
44 4FHD 0TT 6.08108
45 4DFU KAN 6.08108
46 5TA6 79D 6.08108
47 4CDN FO1 6.08108
48 5WIU AQD 6.08108
49 3WBG 2AN 6.75676
50 3LN0 52B 6.75676
51 4CTA ATP 6.75676
52 1KIJ NOV 6.75676
53 5WPJ NDP 6.75676
54 4Q9N 0WE 7.43243
55 5APK 76E 7.43243
56 5MY8 RXZ 7.43243
57 2GSU AMP 7.43243
58 4D42 W0I 7.80142
59 4D42 NAP 7.80142
60 5NTP 98E 8.10811
61 4EHQ GBL 8.10811
62 3KDU NKS 8.10811
63 3FAL LO2 8.10811
64 4FN4 NAD 8.10811
65 1GPE FAD 8.78378
66 3IA4 NDP 8.78378
67 1WG8 SAM 9.45946
68 1GKZ ADP 9.45946
69 5GWT NAD 10.1351
70 5GWT SIN 10.1351
71 4E2O ACI G6D GLC ACI G6D BGC 10.1351
72 4O1Z MXM 10.8108
73 5HZ5 65X 11.194
74 4I5I 4I5 12.1622
75 4Y85 499 12.8378
76 1NNU NAD 13.3333
77 1NNU TCT 13.3333
78 2FOI JPA 13.3333
79 2WPW ACO 13.5135
80 5L3S GNP 13.5135
81 2YCH ATP 13.5135
82 2WPX ACO 13.5135
83 5UQK U2F 14.1892
84 4P6W MOF 14.1892
85 3HY2 ATP 14.8649
86 3KMZ EQO 15.5405
87 2DX7 CIT 15.5405
88 6F5Z SAH 16.8919
89 5NCJ HL5 16.8919
90 5NCJ SIN 16.8919
91 2DYR PGV 21.7391
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