Receptor
PDB id Resolution Class Description Source Keywords
5BU3 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF DIELS-ALDERASE PYRI4 IN COMPLEX WITH IT STREPTOMYCES RUGOSPORUS DIELS-ALDERASE COMPLEX LYASE
Ref.: ENZYME-DEPENDENT [4 + 2] CYCLOADDITION DEPENDS ON L INTERACTION OF THE N-TERMINAL SEQUENCE WITH THE CAT CORE IN PYRI4 CELL CHEM BIOL V. 23 352 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4W9 D:203;
B:201;
A:203;
C:205;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
499.682 C30 H45 N O5 CC[C@...
GOL A:202;
C:202;
C:204;
C:203;
D:202;
C:201;
A:201;
D:201;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5BU3 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF DIELS-ALDERASE PYRI4 IN COMPLEX WITH IT STREPTOMYCES RUGOSPORUS DIELS-ALDERASE COMPLEX LYASE
Ref.: ENZYME-DEPENDENT [4 + 2] CYCLOADDITION DEPENDS ON L INTERACTION OF THE N-TERMINAL SEQUENCE WITH THE CAT CORE IN PYRI4 CELL CHEM BIOL V. 23 352 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5BU3 - 4W9 C30 H45 N O5 CC[C@@H]1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5BU3 - 4W9 C30 H45 N O5 CC[C@@H]1C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5BU3 - 4W9 C30 H45 N O5 CC[C@@H]1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4W9; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 4W9 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5BU3; Ligand: 4W9; Similar sites found: 56
This union binding pocket(no: 1) in the query (biounit: 5bu3.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3EW2 BTN 0.004031 0.43471 None
2 5T7I LAT NAG GAL 0.01506 0.41756 None
3 5OO5 UUA 0.008484 0.40707 None
4 4WG0 CHD 0.03849 0.40014 None
5 4OPC PGT 0.03787 0.41773 1.63043
6 5TFZ 7BC 0.001385 0.46277 2
7 2YNE NHW 0.01163 0.4335 2.17391
8 2YNE YNE 0.01163 0.4335 2.17391
9 1DZK PRZ 0.001933 0.44068 2.54777
10 5C5T AKG 0.005808 0.43163 2.71739
11 3HQR OGA 0.002358 0.44123 3.26087
12 2DIO EOD 0.0001416 0.43832 3.26087
13 1Y2F WAI 0.006247 0.43113 3.26087
14 2QLU ADE 0.03183 0.40351 3.26087
15 1LOP SIN ALA PRO ALA NIT 0.01298 0.41821 3.65854
16 4Z28 BTN 0.004037 0.43469 3.73134
17 1SGJ OAA 0.0008449 0.47905 3.80435
18 4BPZ GLC BGC BGC 0.004361 0.43786 3.80435
19 5H9Q TD2 0.004253 0.40852 3.87097
20 4FFG 0U8 0.00192 0.46132 4.34783
21 1N5S ADL 0.004325 0.42039 4.34783
22 5F2T PLM 0.006707 0.41172 4.34783
23 4JNJ BTN 0.0107 0.4061 4.34783
24 3KFC 61X 0.009313 0.40394 4.34783
25 4XBT FLC 0.007938 0.41215 4.51613
26 2XMY CDK 0.005967 0.4391 4.8913
27 3B6R ADP 0.007614 0.40921 4.8913
28 1ZM1 BGC BGC BGC 0.008377 0.40732 4.8913
29 4H6B 10X 0.00008304 0.43837 5.43478
30 4H6B 10Y 0.00005491 0.43782 5.43478
31 4OCT AKG 0.00426 0.43354 5.43478
32 3G08 FEE 0.02184 0.40701 5.43478
33 5AIG VPR 0.006536 0.42447 5.6
34 4H69 10Y 0.001591 0.45441 5.97826
35 2D6M LBT 0.003065 0.43419 5.97826
36 3WV6 GAL BGC 0.01091 0.40438 5.97826
37 2R5V HHH 0.01157 0.40831 6.52174
38 4WVW SLT 0.005848 0.43088 6.94444
39 1OJJ GLC GAL 0.003877 0.44042 7.06522
40 1I7A PHE 0.007852 0.41244 7.20721
41 1ODM ASV 0.006738 0.40299 7.6087
42 3HAV SRY 0.01 0.41544 8.15217
43 1O68 KIV 0.02371 0.40509 8.15217
44 3P7N FMN 0.008046 0.40116 8.69565
45 1A78 TDG 0.009436 0.42067 8.95522
46 4IMO PWZ 0.03076 0.40258 9.09091
47 3B00 16A 0.00509 0.42977 9.23913
48 1ZB6 GST 0.007887 0.40578 9.78261
49 4CPH LH4 0.009978 0.40751 10.2362
50 1EPB REA 0.0001492 0.48677 10.3261
51 3JU6 ANP 0.0179 0.41141 10.8696
52 3OYW TDG 0.006615 0.43371 11.194
53 4BG4 ADP 0.00678 0.40787 14.1304
54 3JQ3 ADP 0.008411 0.41911 15.2174
55 4WOE ADP 0.003043 0.45367 17.9348
56 4JH6 FCN 0.004219 0.43858 22.4638
Pocket No.: 2; Query (leader) PDB : 5BU3; Ligand: 4W9; 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: 5bu3.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5BU3; Ligand: 4W9; Similar sites found: 15
This union binding pocket(no: 3) in the query (biounit: 5bu3.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2VPN 4CS 0.02343 0.40654 None
2 1OGX EQU 0.01179 0.40413 3.05344
3 1ZHX HC3 0.007072 0.40361 3.26087
4 4JX1 CAH 0.03977 0.40158 3.26087
5 2ZPT A3P 0.02147 0.40736 4.34783
6 1Y0G 8PP 0.01905 0.40177 4.34783
7 2YMZ LAT 0.004217 0.40669 4.61538
8 4CNO 9PY 0.03086 0.40103 4.8913
9 4D4U FUC NDG GAL FUC 0.03001 0.40072 4.8913
10 2GJ5 VD3 0.0135 0.4037 7.40741
11 5FS0 5JC 0.02389 0.40076 9.23913
12 1ZB6 DIN 0.009576 0.40079 9.78261
13 1W6O LAT 0.008809 0.40694 11.194
14 1J3R 6PG 0.006196 0.4256 11.9565
15 5DG2 GAL GLC 0.004695 0.40394 14.0741
Pocket No.: 4; Query (leader) PDB : 5BU3; Ligand: 4W9; 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: 5bu3.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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