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Receptor
PDB id Resolution Class Description Source Keywords
5ERM 2.3 Å EC: 4.2.3.43 CRYSTAL STRUCTURE OF CYCLIZATION DOMAIN OF PHOMOPSIS AMYGDAL FUSICOCCADIENE SYNTHASE COMPLEXED WITH MAGNESIUM IONS AND P PHOMOPSIS AMYGDALI DITERPENE CYCLASE TERPENOIDS LYASE
Ref.: STRUCTURE AND FUNCTION OF FUSICOCCADIENE SYNTHASE, HEXAMERIC BIFUNCTIONAL DITERPENE SYNTHASE. ACS CHEM.BIOL. V. 11 889 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:405;
B:702;
B:703;
A:404;
A:403;
B:701;
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
24.305 Mg [Mg+2...
CL B:705;
A:402;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
210 A:401;
B:704;
Valid;
Valid;
none;
none;
submit data
235.069 C3 H11 N O7 P2 C(CN)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5ERM 2.3 Å EC: 4.2.3.43 CRYSTAL STRUCTURE OF CYCLIZATION DOMAIN OF PHOMOPSIS AMYGDAL FUSICOCCADIENE SYNTHASE COMPLEXED WITH MAGNESIUM IONS AND P PHOMOPSIS AMYGDALI DITERPENE CYCLASE TERPENOIDS LYASE
Ref.: STRUCTURE AND FUNCTION OF FUSICOCCADIENE SYNTHASE, HEXAMERIC BIFUNCTIONAL DITERPENE SYNTHASE. ACS CHEM.BIOL. V. 11 889 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5ERM - 210 C3 H11 N O7 P2 C(CN)C(O)(....
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 5ERM - 210 C3 H11 N O7 P2 C(CN)C(O)(....
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 5ERM - 210 C3 H11 N O7 P2 C(CN)C(O)(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 210; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 210 1 1
2 212 0.615385 0.925
3 028 0.40625 0.617021
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5ERM; Ligand: 210; Similar sites found with APoc: 51
This union binding pocket(no: 1) in the query (biounit: 5erm.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2ALG HP6 None
2 2ALG DAO None
3 2WW2 SWA 1.37741
4 1N20 3AG 1.65289
5 3G58 988 1.92837
6 3G4G D71 1.92837
7 6CEP NAD 2.09581
8 6CEP OXM 2.09581
9 1XCL SAH 2.12766
10 2PT9 2MH 2.18069
11 2X5W K2B 2.20386
12 2I7C AAT 2.4735
13 6F68 GSH 2.47934
14 6F68 4EU 2.47934
15 5YF1 8V0 2.48619
16 5YF1 SFG 2.48619
17 5HIP 61O 2.64026
18 1RQJ RIS 2.67559
19 2VCN ISZ 2.68199
20 2GGH NLQ 3.0303
21 3AXI GLC 3.0303
22 5JE8 NAD 3.31126
23 5MW4 5JU 3.59281
24 3E85 BSU 3.79747
25 3LN0 52B 4.40771
26 3P5P A3C 4.6832
27 1KEV NDP 4.8433
28 3GZ8 APR 4.93827
29 3V1V GST 5.23416
30 3NB0 G6P 5.23416
31 3S5W FAD 5.23416
32 3NC9 TR3 6.07029
33 4DDY DN6 6.08365
34 4QIJ 1HA 6.28743
35 2C6Q NDP 6.55271
36 1FDJ 2FP 6.61157
37 1ADO 13P 6.61157
38 5XNC MTA 7.00809
39 4FLP JQ1 7.56302
40 3IS2 FAD 8.44156
41 5W8Q BU4 8.53994
42 3D72 FAD 8.72483
43 3KB9 BTM 12.1212
44 5XJ8 NKO 13.4328
45 3RMK BML 15.6627
46 3UKR CKH 16.5563
47 4OKZ 3E9 16.8044
48 5DZ2 212 16.8639
49 5GUE GGS 18.429
50 5F1R 42O 22.7848
51 4KWD JF2 37.2611
Pocket No.: 2; Query (leader) PDB : 5ERM; Ligand: 210; Similar sites found with APoc: 47
This union binding pocket(no: 2) in the query (biounit: 5erm.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 1UVC STE None
2 1FK5 OLA None
3 4ZLU ADP 1.37741
4 4ZLU 4PW 1.37741
5 1GQ2 NAP 1.92837
6 2YYJ 4HP 2.20386
7 2YYJ FAD 2.20386
8 4V24 GYR 2.20386
9 2AEL SAZ 2.20386
10 5X7Q GLC GLC GLC BGC 2.47934
11 5EDL VIB 2.53807
12 5DV2 C5P 2.75482
13 4DOL PLM 2.76498
14 1O5R FR9 3.08989
15 5OCM NAP 3.09278
16 5THY SAH 3.30579
17 5A1T OXM 3.51906
18 4BQH 9VU 3.58127
19 5CSD ACD 3.77358
20 3VYW SAM 3.8961
21 2YI0 YI0 3.93013
22 2J1P GRG 4.09556
23 3S1S SAH 4.13223
24 2VZ6 FEF 4.15335
25 6B3A SAM 4.40771
26 1OQC FAD 4.8
27 2IMF TOM 4.92611
28 2IMF GSH 4.92611
29 1XM4 PIL 5.23416
30 2ZQ0 ACR 5.23416
31 1XMY ROL 5.23416
32 2P1C GG3 5.23416
33 1SR7 MOF 5.40541
34 3H9E NAD 5.49133
35 2WKW W22 5.79268
36 5V3Y 5V8 5.94406
37 4PNE SAH 6.29139
38 5ABH YWN 6.33609
39 3DR4 G4M 7.16253
40 1LEK GLU GLN TYR LYS PHE TYR SER VAL 7.29927
41 3B1Q NOS 7.36196
42 3APT FAD 7.74194
43 1JR8 FAD 8.54701
44 6B04 C6J 9.97067
45 5YZ2 AMP 10.4167
46 4WZ8 3W7 10.7438
47 5TDU PCR 15.4762
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