Receptor
PDB id Resolution Class Description Source Keywords
5GUE 1.8 Å EC: 4.2.3.146 CRYSTAL STRUCTURE OF COTB2 (GGSPP/MG2+-BOUND FORM) FROM STRE MELANOSPOROFACIENS STREPTOMYCES MELANOSPOROFACIENS TERPENE CYCLASE FOLD DITERPENE CYCLASE LYASE BIOSYNTHETIC
Ref.: STRUCTURAL INSIGHTS INTO THE COTB2-CATALYZED CYCLIZ GERANYLGERANYL DIPHOSPHATE TO THE DITERPENE CYCLOOCTAT-9-EN-7-OL ACS CHEM. BIOL. V. 12 1621 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GGS D:401;
A:401;
C:401;
B:401;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
466.509 C20 H36 O6 P2 S CC(=C...
MG A:402;
D:402;
B:402;
C:402;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5GUE 1.8 Å EC: 4.2.3.146 CRYSTAL STRUCTURE OF COTB2 (GGSPP/MG2+-BOUND FORM) FROM STRE MELANOSPOROFACIENS STREPTOMYCES MELANOSPOROFACIENS TERPENE CYCLASE FOLD DITERPENE CYCLASE LYASE BIOSYNTHETIC
Ref.: STRUCTURAL INSIGHTS INTO THE COTB2-CATALYZED CYCLIZ GERANYLGERANYL DIPHOSPHATE TO THE DITERPENE CYCLOOCTAT-9-EN-7-OL ACS CHEM. BIOL. V. 12 1621 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5GUE - GGS C20 H36 O6 P2 S CC(=CCC/C(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5GUE - GGS C20 H36 O6 P2 S CC(=CCC/C(....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5GUE - GGS C20 H36 O6 P2 S CC(=CCC/C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GGS; Similar ligands found: 25
No: Ligand ECFP6 Tc MDL keys Tc
1 GGS 1 1
2 FPS 1 1
3 GST 0.911111 0.975
4 AG8 0.701754 0.816327
5 6C7 0.5625 0.85
6 OTP 0.551724 0.860465
7 ZTP 0.551724 0.860465
8 GRG 0.551724 0.880952
9 VTP 0.551724 0.860465
10 FPP 0.551724 0.880952
11 DSL 0.54717 0.790698
12 FJP 0.54717 0.809524
13 0K3 0.54717 0.790698
14 GPP 0.482759 0.857143
15 FFF 0.476923 0.822222
16 FHP 0.473684 0.704545
17 FGG 0.469697 0.822222
18 FPF 0.454545 0.822222
19 2CF 0.454545 0.822222
20 MGM 0.449275 0.685185
21 3E9 0.441176 0.840909
22 FPQ 0.426471 0.734694
23 FII 0.41791 0.6
24 PS7 0.405063 0.804348
25 749 0.403509 0.875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5GUE; Ligand: GGS; Similar sites found: 40
This union binding pocket(no: 1) in the query (biounit: 5gue.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2DPY ADP 0.0172 0.41231 1.20846
2 1RQJ RIS 0.007512 0.40098 2.00669
3 5VE5 GSH 0.01321 0.41496 2.41692
4 4RW3 SHV 0.01158 0.44306 2.64901
5 4RW3 TDA 0.03169 0.42549 2.64901
6 4OKZ 3E9 0.000001643 0.5513 2.71903
7 4DXJ IPE 0.001485 0.44001 2.71903
8 2Z7I 742 0.009285 0.43255 2.71903
9 4DXJ 0M9 0.002765 0.42549 2.71903
10 2P1C GG3 0.002816 0.42515 2.71903
11 1YHM AHD 0.01204 0.42032 2.71903
12 2EPN NGT 0.02447 0.40527 2.71903
13 1RTW MP5 0.02936 0.40026 2.72727
14 1N20 3AG 0.002828 0.40858 3.02115
15 5L2J 70E 0.01637 0.42016 3.06122
16 5L2J 6UL 0.01738 0.4177 3.06122
17 1XL8 152 0.01506 0.41723 3.32326
18 4V3I ASP LEU THR ARG PRO 0.02475 0.41097 3.50195
19 2AEL SAZ 0.00001769 0.51668 3.92749
20 5DZ2 212 0.0000004584 0.43617 3.92749
21 1HN4 MJI 0.02825 0.4082 4.58015
22 1OVD ORO 0.01486 0.40184 4.82315
23 1OVD FMN 0.01486 0.40184 4.82315
24 1TV5 N8E 0.01376 0.42656 5.13595
25 4LH7 NMN 0.01293 0.42184 5.26316
26 3KB9 BTM 0.00001256 0.53555 5.43807
27 3WJO IPE 0.02223 0.41067 5.63798
28 1A05 IPM 0.02051 0.40886 6.0423
29 4UCC ZKW 0.02757 0.41704 6.43777
30 2AXR ABL 0.02551 0.40625 6.64653
31 5UC9 MYR 0.01666 0.40866 7.9646
32 3G08 FEE 0.02134 0.40748 8.07018
33 2OBM ADP 0.01177 0.42471 8.35735
34 3TDC 0EU 0.02396 0.41172 8.45921
35 4KWD JF2 0.00000001379 0.64418 9.55414
36 4W4S B29 0.001918 0.41512 9.66667
37 3KRO DST 0.007515 0.40248 9.66767
38 3KRO IPE 0.007515 0.40248 9.66767
39 4MC3 28U 0.00007612 0.53322 14.8036
40 5ERM 210 0.00005843 0.42825 18.429
Pocket No.: 2; Query (leader) PDB : 5GUE; Ligand: GGS; 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: 5gue.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5GUE; Ligand: GGS; Similar sites found: 5
This union binding pocket(no: 3) in the query (biounit: 5gue.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3HP9 CF1 0.01335 0.42488 4.22961
2 3L9R L9R 0.01619 0.40017 4.59364
3 4JZB P2H 0.00301 0.43619 6.64653
4 2PYY GLU 0.01948 0.40523 8.33333
5 3QIN P1Y 0.02688 0.40061 12
Pocket No.: 4; Query (leader) PDB : 5GUE; Ligand: GGS; 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: 5gue.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback