Receptor
PDB id Resolution Class Description Source Keywords
1P4A 2.22 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE PURR COMPLEXED WITH CPRPP BACILLUS SUBTILIS TRANSCRIPTION
Ref.: FUNCTIONAL DISSECTION OF THE BACILLUS SUBTILIS PUR SITE. J.BACTERIOL. V. 185 4099 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PCP A:604;
B:605;
C:606;
D:607;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
388.097 C6 H15 O13 P3 C1[C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1P4A 2.22 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE PURR COMPLEXED WITH CPRPP BACILLUS SUBTILIS TRANSCRIPTION
Ref.: FUNCTIONAL DISSECTION OF THE BACILLUS SUBTILIS PUR SITE. J.BACTERIOL. V. 185 4099 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 1P4A - PCP C6 H15 O13 P3 C1[C@@H]([....
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 1P4A - PCP C6 H15 O13 P3 C1[C@@H]([....
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 1P4A - PCP C6 H15 O13 P3 C1[C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PCP; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 PCP 1 1
2 CAK 0.442308 0.894737
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1P4A; Ligand: PCP; Similar sites found: 61
This union binding pocket(no: 1) in the query (biounit: 1p4a.bio2) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2PWY SAH 0.001093 0.44682 None
2 4A22 TD4 0.006565 0.43273 1.40351
3 2WE5 ADP 0.003704 0.40422 1.40351
4 5THY SAH 0.009621 0.40109 2.10526
5 1JG3 ADN 0.0009949 0.45686 2.55319
6 1DQN IMU 0.0001388 0.43952 2.6087
7 1Q0S SAH 0.01166 0.40212 3.0888
8 1D6S MET PLP 0.007416 0.40946 3.15789
9 1D6S PLP MET 0.008641 0.40486 3.15789
10 1QAN SAH 0.008157 0.40598 3.27869
11 3A4T SFG 0.005984 0.412 3.28467
12 3C3Y SAH 0.001508 0.43493 3.37553
13 1UWK URO 0.02751 0.40607 3.50877
14 1UWK NAD 0.02751 0.40607 3.50877
15 1XTT U5P 0.0004996 0.44505 4.16667
16 5MW4 5JU 0.01548 0.41389 4.21053
17 1H74 ADP 0.01426 0.40844 4.21053
18 1B57 PGH 0.001019 0.41673 4.5614
19 3SSO SAH 0.02506 0.40381 4.5614
20 1DL5 SAH 0.01067 0.40677 4.91228
21 3GDH SAH 0.005027 0.41866 4.97925
22 3MB5 SAM 0.001148 0.44586 5.09804
23 1XCL SAH 0.01546 0.40565 5.10638
24 5JSQ 6MS 0.001164 0.41665 5.55556
25 3VC3 C6P 0.006491 0.41517 5.61404
26 3MBI HSX 0.000004075 0.58101 5.96491
27 2F5Z FAD 0.03318 0.40046 6.25
28 3HVJ 705 0.002613 0.44765 6.33484
29 2DPM SAM 0.004143 0.41914 6.33803
30 5KVA SAM 0.0003848 0.46524 6.66667
31 3OZG SSI 0.00006825 0.48212 7.2
32 4RHY 3QG 0.000158 0.47818 7.46269
33 1QK3 5GP 0.0002998 0.47392 7.72532
34 3W8X FAD 0.02455 0.40768 8.07018
35 4P83 U5P 0.00001247 0.48489 9.34066
36 3ACC 5GP 0.00009175 0.44537 9.94475
37 1UPF URF 0.0001007 0.49122 10.2679
38 1HGX 5GP 0.00005511 0.45064 10.3825
39 1P18 7HP 0.00005124 0.50646 10.4072
40 1P18 PRP 0.00005124 0.50646 10.4072
41 1O5O U5P 0.0002146 0.44613 10.4072
42 2JBH 5GP 0.00008614 0.44395 10.6667
43 4ZOM 4Q3 0.0255 0.40064 11.1111
44 2HNK SAH 0.00885 0.40271 12.1339
45 1PZM 5GP 0.00007715 0.44646 12.7962
46 5W8V 9YP 0.0002687 0.47417 14.4186
47 2JKY 5GP 0.0004362 0.44159 15.0235
48 1ECC PCP 0.00006333 0.50233 15.7895
49 1QB7 ADE 0.00007671 0.45745 16.1017
50 4JLS 3ZE 0.0005623 0.40014 18.4211
51 2PS1 PRP 0.00001167 0.52812 19.9115
52 2PS1 ORO 0.00001533 0.47739 19.9115
53 1MZV AMP 0.00001131 0.48729 23.8298
54 1LH0 PRP 0.0001612 0.49788 24.8826
55 1LH0 ORO 0.0003361 0.45446 24.8826
56 1LSS NAD 0.007721 0.40535 26.4286
57 1ZN7 PRP 0.000001382 0.56615 28.8889
58 1ZN7 HSX 0.000003432 0.50728 28.8889
59 1ZN7 ADE 0.000003432 0.50728 28.8889
60 1L1Q 9DA 0.0000002922 0.59878 29.0323
61 2FXV 5GP 0.0000006172 0.59256 36.0825
Pocket No.: 2; Query (leader) PDB : 1P4A; Ligand: PCP; 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: 1p4a.bio2) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1P4A; Ligand: PCP; Similar sites found: 8
This union binding pocket(no: 3) in the query (biounit: 1p4a.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4J7U YTZ 0.01866 0.41178 2.10526
2 4J7U NAP 0.01866 0.41178 2.10526
3 5E4R NAP 0.0152 0.40235 2.45614
4 4LA7 A1O 0.01102 0.40324 4.14508
5 1L3I SAH 0.01153 0.40522 4.16667
6 4WVO 3UZ 0.012 0.40443 6.07735
7 5D9O BGC BGC BGC BGC 0.009008 0.42113 8.07018
8 5M45 AMP 0.006915 0.40187 12.5
Pocket No.: 4; Query (leader) PDB : 1P4A; Ligand: PCP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1p4a.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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