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 257 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 222 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 185 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: 89
This union binding pocket(no: 1) in the query (biounit: 3bpx.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Q1H AS4 0.01234 0.42069 None
2 2HVW DDN 0.01077 0.41726 None
3 4P6X HCY 0.01844 0.41195 None
4 1KPH SAH 0.03144 0.40177 None
5 4B5P ACO 0.01684 0.42218 2.02703
6 4J24 EST 0.0119 0.41441 2.7027
7 1BGQ RDC 0.03228 0.40653 2.7027
8 1U3R 338 0.02234 0.40513 2.7027
9 2WCJ M21 0.01044 0.42787 2.83688
10 4WT2 3UD 0.03957 0.4021 2.85714
11 5FM0 WAQ 0.01369 0.43514 3.37838
12 5MW4 5JU 0.033 0.41895 3.37838
13 3UMV FAD 0.02488 0.41584 3.37838
14 4YNU FAD 0.04646 0.41054 3.37838
15 5V13 JH3 0.02062 0.40958 3.37838
16 3ZUY TCH 0.01414 0.40799 3.37838
17 3RGA ILD 0.01433 0.42386 3.88693
18 4H6U ACO 0.006212 0.43847 4.05405
19 5L7G 6QE 0.01959 0.41411 4.05405
20 2C9E PID 0.02182 0.41343 4.05405
21 4OAR 2S0 0.01872 0.41243 4.05405
22 2QUN FUD 0.0228 0.40353 4.05405
23 3WCA FPS 0.04027 0.40277 4.05405
24 4NBT NAD 0.04497 0.40047 4.05405
25 4HXY NDP 0.02005 0.42433 4.72973
26 2A1L PCW 0.04849 0.41148 4.72973
27 2XD3 GLC GLC GLC GLC GLC GLC GLC 0.03013 0.407 4.72973
28 5BV6 35G 0.02314 0.40493 4.72973
29 2PT9 2MH 0.04548 0.40311 4.72973
30 3MBG FAD 0.02773 0.40912 5.03597
31 3D78 NBB 0.04224 0.40821 5.04202
32 4RW3 DKA 0.000591 0.45126 5.40541
33 5HGR 45D 0.02034 0.42963 5.40541
34 1W6U HXC 0.01166 0.42948 5.40541
35 5BSR AMP 0.03186 0.42231 5.40541
36 2WKW W22 0.0117 0.41202 5.40541
37 2Q4W FAD 0.04143 0.4043 5.40541
38 2Q8H TF4 0.00993 0.40391 5.40541
39 3O55 FAD 0.02152 0.41573 5.6
40 3KFC 61X 0.01499 0.43099 6.08108
41 5GK9 ACO 0.02076 0.41494 6.08108
42 4M0R 644 0.04657 0.41257 6.08108
43 1RJD SAM 0.02356 0.40702 6.08108
44 4V24 GYR 0.02992 0.40668 6.08108
45 4CDN FAD 0.0315 0.40361 6.08108
46 5K53 STE 0.02049 0.40563 6.10687
47 1OQC FAD 0.03545 0.40108 6.4
48 4XDA RIB 0.008807 0.44408 6.75676
49 4XDA ADP 0.008807 0.44408 6.75676
50 4WAS NAP 0.01126 0.44114 6.75676
51 1L1E SAH 0.02046 0.40696 6.75676
52 1YYE 196 0.02026 0.4037 6.75676
53 5APJ 76E 0.0179 0.42128 7.43243
54 5DX3 EST 0.01236 0.41395 7.43243
55 5DXE EST 0.01888 0.40568 7.43243
56 5NTW 98N 0.03772 0.40553 7.43243
57 5HYR EST 0.01997 0.40422 7.43243
58 4GU5 FAD 0.03755 0.40374 7.43243
59 3UUD EST 0.02098 0.40297 7.43243
60 5DXG EST 0.02071 0.40101 7.43243
61 4TUZ 36J 0.02499 0.4005 7.43243
62 3JRS A8S 0.008955 0.42737 8.10811
63 3KDJ A8S 0.01109 0.42578 8.10811
64 3H0A D30 0.01378 0.4235 8.10811
65 3SP6 IL2 0.01733 0.41142 8.10811
66 5IXK 6EW 0.03496 0.40855 8.10811
67 1RDT L79 0.02682 0.40313 8.10811
68 3FEI CTM 0.03557 0.40003 8.10811
69 5K52 OCD 0.02834 0.40483 8.30189
70 5HGZ ACO 0.01473 0.42341 8.78378
71 4NAT 2W5 0.03759 0.41456 8.78378
72 5I96 69Q 0.02867 0.41175 8.78378
73 2YFB SIN 0.0006706 0.40606 8.78378
74 4WQ2 3SU 0.02286 0.40314 8.78378
75 3TO7 COA 0.02156 0.4113 9.45946
76 2QJY SMA 0.03645 0.40505 10.1351
77 4IJP 1EH 0.0108 0.42132 10.8108
78 2NP9 YE1 0.0246 0.41616 10.8108
79 5AG3 3EB 0.01295 0.41145 10.8108
80 5UI2 EQ3 0.01786 0.43165 11.4865
81 5A8R COM 0.0237 0.41644 11.4865
82 5KJU 6TO 0.02177 0.40522 13.5135
83 4OKZ 3E9 0.0256 0.40382 13.5135
84 4LSJ LSJ 0.01826 0.41416 14.1892
85 3BQD DAY 0.02218 0.40919 14.1892
86 1WOQ BGC 0.01368 0.40136 16.2162
87 2V7Y ADP 0.02072 0.40254 16.8919
88 2A14 SAH 0.03074 0.40241 18.9189
89 5JWI ARG GLU 0.02468 0.40128 22.2973
Pocket No.: 2; Query (leader) PDB : 3BPX; Ligand: SAL; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3bpx.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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