Receptor
PDB id Resolution Class Description Source Keywords
3X27 2.48 Å EC: 7.-.-.- STRUCTURE OF MCBB IN COMPLEX WITH TRYPTOPHAN MARINACTINOSPORA THERMOTOLERANS MCBB PICTET-SPENGLERASE LYASE
Ref.: STRUCTURAL BASIS FOR BETA-CARBOLINE ALKALOID PRODUC THE MICROBIAL HOMODIMERIC ENZYME MCBB CHEM.BIOL. V. 22 898 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TRP A:401;
D:401;
C:401;
B:401;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
204.225 C11 H12 N2 O2 c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3X27 2.48 Å EC: 7.-.-.- STRUCTURE OF MCBB IN COMPLEX WITH TRYPTOPHAN MARINACTINOSPORA THERMOTOLERANS MCBB PICTET-SPENGLERASE LYASE
Ref.: STRUCTURAL BASIS FOR BETA-CARBOLINE ALKALOID PRODUC THE MICROBIAL HOMODIMERIC ENZYME MCBB CHEM.BIOL. V. 22 898 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 3X27 - TRP C11 H12 N2 O2 c1ccc2c(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 217 families.
1 3X27 - TRP C11 H12 N2 O2 c1ccc2c(c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 3X27 - TRP C11 H12 N2 O2 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TRP; Similar ligands found: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 TRP 1 1
2 DTR 1 1
3 LTN 0.765957 0.777778
4 3IL 0.666667 0.75
5 4Z9 0.666667 0.75
6 TR7 0.666667 0.833333
7 FT6 0.561404 0.888889
8 IAC 0.538462 0.787879
9 TSR 0.529412 0.722222
10 IOP 0.518519 0.764706
11 R59 0.515152 0.72093
12 R38 0.515152 0.72093
13 3IB 0.491228 0.742857
14 ITW 0.491228 0.694444
15 IAD 0.484375 0.738095
16 TRP GLY 0.484375 0.636364
17 TSS 0.471698 0.666667
18 CTE 0.467742 0.888889
19 DTE 0.467742 0.888889
20 IAV 0.461538 0.738095
21 IAG 0.459016 0.738095
22 LYS TRP 0.43662 0.644444
23 78U 0.42623 0.794118
24 TRP LEU PHE VAL GLN ARG ASP SER LYS GLU 0.424658 0.627907
25 0ZN 0.421687 0.673913
26 4OG 0.416667 0.8
27 ASP TRP ASN 0.415584 0.673913
28 GLU ASP ASN ASP TRP ASN 0.415584 0.673913
29 LSW 0.411765 0.680851
30 X95 0.411765 0.680851
31 LYS TRP LYS 0.402597 0.638298
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3X27; Ligand: TRP; Similar sites found: 27
This union binding pocket(no: 1) in the query (biounit: 3x27.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5THZ SAH 0.02753 0.4065 1.49254
2 4V24 GYR 0.03347 0.4027 2.08955
3 3RI1 3RH 0.02289 0.4135 2.23642
4 5JNN 6LM 0.02126 0.41083 2.63158
5 1CEN BGC BGC 0.004803 0.41941 2.68657
6 5FAG PPI 0.01151 0.41773 3.28358
7 5O4J 9KH 0.03974 0.40824 3.64964
8 5O4J SAH 0.03974 0.40824 3.64964
9 4B7X NAP 0.04054 0.40861 3.8806
10 3AJ4 SEP 0.005264 0.43072 4.46429
11 1ZB6 GST 0.04003 0.40209 4.56026
12 4M20 COA 0.02865 0.40634 4.72441
13 5K2M ADP 0.03165 0.40322 4.7619
14 2GPT TLA 0.006377 0.41383 4.77612
15 1KUV CA5 0.04302 0.40497 4.83092
16 3VDB 149 0.008432 0.43162 5.67164
17 3WCA FPS 0.0305 0.40818 5.67164
18 4CQE CQE 0.04838 0.40563 6.11511
19 1OW3 GDP 0.02394 0.4016 6.21762
20 1II7 DA 0.01313 0.40352 6.30631
21 2R40 EPH 0.02316 0.41407 6.46388
22 3KDJ A8S 0.01589 0.41278 8.41584
23 1KQP ADJ 0.04609 0.41394 11.4391
24 2LBD REA 0.03358 0.40226 12.7341
25 1GRN GDP 0.02122 0.40358 13.089
26 3IX8 TX3 0.01412 0.42265 13.2948
27 3H78 BE2 0.01847 0.42265 14.0299
Pocket No.: 2; Query (leader) PDB : 3X27; Ligand: TRP; 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: 3x27.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3X27; Ligand: TRP; Similar sites found: 16
This union binding pocket(no: 3) in the query (biounit: 3x27.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3JU6 ARG 0.01814 0.40276 1.62162
2 4NV1 TYD 0.009966 0.41455 2.46914
3 5XDT GDP 0.01539 0.41789 3.24675
4 5XDT MB3 0.02126 0.41789 3.24675
5 2CNE DFJ 0.02999 0.41308 3.28947
6 5NTW 98N 0.03364 0.40033 3.89105
7 5JFS 6K0 0.04767 0.40412 5.51948
8 2RJH DCS 0.01345 0.40392 5.67164
9 4J7U NAP 0.04181 0.41068 6.25
10 4J7U YTZ 0.04181 0.41068 6.25
11 4Q0L V14 0.02368 0.4055 6.46388
12 5HPY GDP 0.01897 0.40057 6.48649
13 2CJ9 SSA 0.003924 0.43638 6.56716
14 3U2U UDP 0.02074 0.41735 6.84411
15 5H5J FAD 0.0191 0.40399 15.4639
16 1NU4 MLA 0.01405 0.42703 20.6186
Pocket No.: 4; Query (leader) PDB : 3X27; Ligand: TRP; 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: 3x27.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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