Receptor
PDB id Resolution Class Description Source Keywords
1N23 2.4 Å EC: 5.5.1.8 (+)-BORNYL DIPHOSPHATE SYNTHASE: COMPLEX WITH MG, PYROPHOSPHATE, AND (1R,4S)-2-AZABORNANE SALVIA OFFICINALIS TERPENE SYNTHASE FOLD ISOMERASE
Ref.: BORNYL DIPHOSPHATE SYNTHASE: STRUCTURE AND STRATEGY FOR CARBOCATION MANIPULATION BY A TERPENOID CYCLASE PROC.NATL.ACAD.SCI.USA V. 99 15375 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2BN A:801;
B:802;
 Valid;
Valid;
 none;
none;
 submit data
139.238 C9 H17 N CC1([...
MG A:701;
A:702;
A:703;
B:704;
B:705;
B:706;
 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...
POP A:901;
B:902;
 Invalid;
Invalid;
 none;
none;
 submit data
175.959 H2 O7 P2 O[P@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1N20 2.3 Å EC: 5.5.1.8 (+)-BORNYL DIPHOSPHATE SYNTHASE: COMPLEX WITH MG AND 3-AZA- 2,3-DIHYDROGERANYL DIPHOSPHATE SALVIA OFFICINALIS TERPENE SYNTHASE FOLD ISOMERASE
Ref.: BORNYL DIPHOSPHATE SYNTHASE: STRUCTURE AND STRATEGY FOR CARBOCATION MANIPULATION BY A TERPENOID CYCLASE PROC.NATL.ACAD.SCI.USA V. 99 15375 2002
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1N22 - 7A8 C9 H17 N CC1=CC[C@@....
2 1N20 - 3AG C9 H18 N O7 P2 CC(=CCC[N@....
3 1N23 - 2BN C9 H17 N CC1([C@@H]....
4 1N24 - BP2 C10 H17 O7 P2 CC1([C@@H]....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1N22 - 7A8 C9 H17 N CC1=CC[C@@....
2 1N20 - 3AG C9 H18 N O7 P2 CC(=CCC[N@....
3 1N23 - 2BN C9 H17 N CC1([C@@H]....
4 1N24 - BP2 C10 H17 O7 P2 CC1([C@@H]....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1N22 - 7A8 C9 H17 N CC1=CC[C@@....
2 1N20 - 3AG C9 H18 N O7 P2 CC(=CCC[N@....
3 1N23 - 2BN C9 H17 N CC1([C@@H]....
4 1N24 - BP2 C10 H17 O7 P2 CC1([C@@H]....
5 3M02 - 2CF C15 H27 F O7 P2 CC(=CCC/C(....
6 3LZ9 - FPF C15 H27 F O7 P2 CC(=CCC/C(....
7 4RNQ - A4S C16 H25 N O7 P2 C/C(=CCOP(....
8 5IKH - 6BW C15 H24 C[C@@H]1CC....
9 5IK6 - CRE C15 H24 CC1=CCCC(=....
10 5EAU - FFF C15 H25 F3 O7 P2 CC(=CCC/C(....
11 1HXA - FHP C15 H27 O4 P CC(=CCC/C(....
12 5IK0 - FPP C15 H28 O7 P2 CC(=CCC/C(....
13 3M00 - 2CF C15 H27 F O7 P2 CC(=CCC/C(....
14 6O9P - BFQ C9 H23 N O7 P2 CCCCC[N@](....
15 5UV1 Ki = 2.4 uM 0FV C10 H19 F O7 P2 CC(=CCC/C(....
16 5UV2 Ki = 39.5 uM LA6 C10 H19 F O7 P2 CC(=CCC/C(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2BN; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2BN 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 2BN; Similar ligands found: 51
No: Ligand Similarity coefficient
1 CAE 1.0000
2 CAM 0.9750
3 TCM 0.9596
4 CNL 0.9444
5 CAH 0.9387
6 PAV 0.9321
7 4PW 0.9268
8 ADM 0.9261
9 SVJ 0.9216
10 QFH 0.9188
11 308 0.9152
12 23B 0.9087
13 TLA 0.9077
14 HZP 0.9073
15 WTZ 0.9062
16 3DY 0.9054
17 NCM 0.9040
18 TMH 0.9027
19 BMA 0.9005
20 AHR 0.9000
21 3SY 0.8992
22 PBE 0.8986
23 BDR 0.8984
24 RIP 0.8944
25 0MK 0.8927
26 ADO 0.8913
27 IFL 0.8888
28 FMS 0.8883
29 8EZ 0.8880
30 RUU 0.8865
31 TAR 0.8844
32 32O 0.8837
33 TNE 0.8830
34 3ZQ 0.8827
35 UYA 0.8807
36 PAF 0.8776
37 PTO 0.8771
38 XYS 0.8764
39 DXX 0.8696
40 4DX 0.8666
41 FAC 0.8660
42 VAL 0.8656
43 THR 0.8654
44 FUL 0.8622
45 BFM 0.8597
46 TZZ 0.8593
47 HLT 0.8580
48 RP7 0.8544
49 1U5 0.8540
50 OFQ 0.8539
51 FPK 0.8536
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1N20; Ligand: 3AG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1n20.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1N20; Ligand: 3AG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1n20.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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