Receptor
PDB id Resolution Class Description Source Keywords
5IK0 2.2 Å EC: 4.2.3.9 TOBACCO 5-EPI-ARISTOLOCHENE SYNTHASE WITH FPP NICOTIANA TABACUM TERPENE SYNTHASE TEAS FPP LYASE
Ref.: BIOSYNTHETIC POTENTIAL OF SESQUITERPENE SYNTHASES: PROFILES OF EGYPTIAN HENBANE PREMNASPIRODIENE SYNTH RELATED MUTANTS. J.ANTIBIOT. V. 69 524 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:602;
A:603;
A:601;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
FPP A:604;
Valid;
none;
submit data
382.326 C15 H28 O7 P2 CC(=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5IKH 2.1 Å EC: 4.2.3.9 TOBACCO 5-EPI-ARISTOLOCHENE SYNTHASE M4 MUTANT WITH (-)- PREMNASPIRODIENE NICOTIANA TABACUM TERPENE SYNTHASE TEAS TEAS-M4 PREMNASPIRODIENE LYASE
Ref.: BIOSYNTHETIC POTENTIAL OF SESQUITERPENE SYNTHASES: PROFILES OF EGYPTIAN HENBANE PREMNASPIRODIENE SYNTH RELATED MUTANTS. J.ANTIBIOT. V. 69 524 2016
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3M02 - 2CF C15 H27 F O7 P2 CC(=CCC/C(....
2 3LZ9 - FPF C15 H27 F O7 P2 CC(=CCC/C(....
3 4RNQ - A4S C16 H25 N O7 P2 C/C(=CCOP(....
4 5IKH - 6BW C15 H24 C[C@@H]1CC....
5 5IK6 - CRE C15 H24 CC1=CCCC(=....
6 5EAU - FFF C15 H25 F3 O7 P2 CC(=CCC/C(....
7 1HXA - FHP C15 H27 O4 P CC(=CCC/C(....
8 5IK0 - FPP C15 H28 O7 P2 CC(=CCC/C(....
9 3M00 - 2CF C15 H27 F O7 P2 CC(=CCC/C(....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3M02 - 2CF C15 H27 F O7 P2 CC(=CCC/C(....
2 3LZ9 - FPF C15 H27 F O7 P2 CC(=CCC/C(....
3 4RNQ - A4S C16 H25 N O7 P2 C/C(=CCOP(....
4 5IKH - 6BW C15 H24 C[C@@H]1CC....
5 5IK6 - CRE C15 H24 CC1=CCCC(=....
6 5EAU - FFF C15 H25 F3 O7 P2 CC(=CCC/C(....
7 1HXA - FHP C15 H27 O4 P CC(=CCC/C(....
8 5IK0 - FPP C15 H28 O7 P2 CC(=CCC/C(....
9 3M00 - 2CF C15 H27 F O7 P2 CC(=CCC/C(....
50% Homology Family (15)
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 5UV1 Ki = 2.4 uM 0FV C10 H19 F O7 P2 CC(=CCC/C(....
15 5UV2 Ki = 39.5 uM LA6 C10 H19 F O7 P2 CC(=CCC/C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FPP; Similar ligands found: 34
No: Ligand ECFP6 Tc MDL keys Tc
1 OTP 1 0.975
2 ZTP 1 0.975
3 GRG 1 1
4 FPP 1 1
5 VTP 1 0.975
6 GPP 0.911111 0.974359
7 DSL 0.744681 0.9
8 0K3 0.744681 0.9
9 FJP 0.744681 0.923077
10 FDF 0.727273 0.904762
11 FFF 0.714286 0.928571
12 FGG 0.590164 0.928571
13 FPF 0.57377 0.928571
14 2CF 0.57377 0.928571
15 10E 0.568627 0.702128
16 10D 0.568627 0.785714
17 MGM 0.5625 0.764706
18 DMA 0.5625 0.846154
19 A4S 0.558824 0.698113
20 3E9 0.555556 0.951219
21 FPS 0.551724 0.880952
22 GGS 0.551724 0.880952
23 H6P 0.54902 0.785714
24 FPQ 0.539683 0.826087
25 10G 0.538462 0.767442
26 FII 0.507937 0.666667
27 GST 0.482759 0.857143
28 PS7 0.48 0.906977
29 FHP 0.473684 0.761905
30 1NH 0.457831 0.770833
31 0FV 0.442623 0.904762
32 LA6 0.442623 0.904762
33 749 0.428571 0.897436
34 SZH 0.428571 0.655172
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5IKH; Ligand: 6BW; Similar sites found: 44
This union binding pocket(no: 1) in the query (biounit: 5ikh.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4LH7 NMN 0.01937 0.42468 2.16718
2 4MRP GSH 0.006476 0.4571 2.54545
3 4RW3 SHV 0.02683 0.41273 2.64901
4 4ZOW CLM 0.006037 0.41786 2.8133
5 4XNV BUR 0.04138 0.40318 2.85036
6 4Q86 AMP 0.01586 0.41185 2.90909
7 1P1M MET 0.002401 0.42883 2.95567
8 1VPD TLA 0.0214 0.42306 3.01003
9 5UC9 MYR 0.01536 0.4242 3.09735
10 2Y9G LAT 0.00243 0.47096 3.33333
11 2Y9G LBT 0.00243 0.47096 3.33333
12 2QES ADE 0.02749 0.41185 3.44828
13 2INV FRU FRU 0.04757 0.40332 3.65854
14 1Q1Y BB2 0.02304 0.4039 3.66492
15 5KDX GAL TNR 0.04661 0.40375 3.81818
16 2IOR ADP 0.04474 0.40349 3.82979
17 4UCC ZKW 0.02848 0.41246 3.86266
18 5JWC 4W0 0.02659 0.40784 4.22265
19 4GBD MCF 0.004215 0.42151 4.36681
20 4OKZ 3E9 0.00009039 0.42312 4.38356
21 4FHT DHB 0.03893 0.40803 4.4586
22 4W4S B29 0.000002973 0.55367 5
23 2Z7I 742 0.01374 0.40095 5
24 2QJY UQ2 0.03528 0.41146 5.34759
25 2ZCQ B65 0.0003253 0.44805 5.80205
26 3KB9 BTM 0.001588 0.45597 6.28272
27 3R9V DXC 0.0004451 0.48483 6.29371
28 2OKL BB2 0.01361 0.40823 6.48649
29 3HW5 AMP 0.02425 0.42116 6.89655
30 5HCN DAO 0.04914 0.40126 6.89655
31 5JF2 SF7 0.007145 0.41787 7.35294
32 4EJ1 FOL 0.009909 0.42182 7.54717
33 5I8G 69E 0.03879 0.403 7.95455
34 1X8D RNS 0.0134 0.43229 8.65385
35 3VVY ET 0.003291 0.41388 8.76289
36 5OCA 9QZ 0.02349 0.42389 9.52381
37 3G58 988 0.02424 0.4099 11.811
38 3N7S 3N7 0.02016 0.43058 14.5833
39 4MC3 28U 0.00007557 0.55194 18.4971
40 5EXA 5SO 0.04262 0.40082 18.6957
41 2O1O RIS 0.03401 0.41078 20.1087
42 2BYC FMN 0.01895 0.41162 23.3577
43 1M2Z BOG 0.02927 0.41368 33.3333
44 3P5P A3C 0.0000001612 0.62198 46.7273
45 3SDV 911 0.000002348 0.59774 50
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