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Receptor
PDB id Resolution Class Description Source Keywords
4OKZ 1.9 Å EC: 2.5.1.21 SELINADIENE SYNTHASE IN COMPLEX WITH DIHYDROFARNESYL PYROPHO STREPTOMYCES PRISTINAESPIRALIS SESQUITERPENE CYCLASE TERPENOID INDUCED FIT CLOSED CONFODIHYDROFARNESYL PYROPHOSPHATE PYROPHOSPHATE SENSOR TRANSF
Ref.: INDUCED-FIT MECHANISM IN CLASS I TERPENE CYCLASES. ANGEW.CHEM.INT.ED.ENGL. V. 53 7652 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG C:901;
A:903;
A:902;
B:901;
D:901;
B:902;
C:903;
D:902;
B:903;
D:903;
A:901;
C:902;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
3E9 C:904;
D:904;
B:904;
A:904;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
384.342 C15 H30 O7 P2 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4OKZ 1.9 Å EC: 2.5.1.21 SELINADIENE SYNTHASE IN COMPLEX WITH DIHYDROFARNESYL PYROPHO STREPTOMYCES PRISTINAESPIRALIS SESQUITERPENE CYCLASE TERPENOID INDUCED FIT CLOSED CONFODIHYDROFARNESYL PYROPHOSPHATE PYROPHOSPHATE SENSOR TRANSF
Ref.: INDUCED-FIT MECHANISM IN CLASS I TERPENE CYCLASES. ANGEW.CHEM.INT.ED.ENGL. V. 53 7652 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4OKM - PPV H4 O7 P2 OP(=O)(O)O....
2 4OKZ - 3E9 C15 H30 O7 P2 C[C@@H](CC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4OKM - PPV H4 O7 P2 OP(=O)(O)O....
2 4OKZ - 3E9 C15 H30 O7 P2 C[C@@H](CC....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4OKM - PPV H4 O7 P2 OP(=O)(O)O....
2 4OKZ - 3E9 C15 H30 O7 P2 C[C@@H](CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3E9; Similar ligands found: 23
No: Ligand ECFP6 Tc MDL keys Tc
1 3E9 1 1
2 FPP 0.555556 0.951219
3 VTP 0.555556 0.928571
4 OTP 0.555556 0.928571
5 ZTP 0.555556 0.928571
6 GRG 0.555556 0.951219
7 MGM 0.542857 0.803922
8 GPP 0.516129 0.926829
9 2CF 0.507246 0.886364
10 FPF 0.507246 0.886364
11 FFF 0.507246 0.886364
12 FGG 0.5 0.886364
13 DSL 0.47541 0.857143
14 FJP 0.47541 0.878049
15 0K3 0.47541 0.857143
16 PS7 0.469136 0.866667
17 EIP 0.457627 0.767442
18 FPS 0.441176 0.840909
19 GGS 0.441176 0.840909
20 FHP 0.415385 0.767442
21 IPR 0.413793 0.829268
22 FDF 0.410959 0.863636
23 GST 0.402985 0.818182
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4OKZ; Ligand: 3E9; Similar sites found with APoc: 143
This union binding pocket(no: 1) in the query (biounit: 4okz.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 2Z9V PXM 1.36986
3 6C4A PYR 1.36986
4 5Y79 3PG 1.51976
5 4DE2 DN3 1.52091
6 4JLZ UTP 1.64384
7 1TV5 N8E 1.64384
8 1ZGA HMK 1.68067
9 2C91 TLA 1.77515
10 2QCX PF1 1.90114
11 5KD8 TNR 1.91781
12 1XMY ROL 1.91781
13 2BP1 FLC 1.94444
14 4UMJ BFQ 2.02703
15 6B04 C6J 2.05279
16 3A51 VDY 2.19178
17 4D1J DGJ 2.19178
18 4DXJ 0M9 2.20994
19 4DXJ IPE 2.20994
20 1YHM AHD 2.20994
21 3GZ9 D32 2.23048
22 6H8S FSZ 2.32558
23 1N20 3AG 2.46575
24 5CX8 RP3 2.46575
25 1ZPD CIT 2.46575
26 5KJU 6TO 2.46575
27 3NJQ NJQ 2.59067
28 5UC9 MYR 2.65487
29 3WJO IPE 2.67062
30 5GUE GGS 2.71903
31 5OSW DIU 2.73973
32 6MVU K4V 2.73973
33 3QPB URA 2.83688
34 2PX6 DH9 2.8481
35 4DW4 U5P 2.99401
36 4MRP GSH 3.0137
37 1Q19 SSC 3.0137
38 2GJ5 VD3 3.08642
39 3CH6 311 3.14685
40 3CH6 NAP 3.14685
41 2O1O RIS 3.28767
42 4GBD MCF 3.28767
43 2A1L PCW 3.33333
44 5UV1 0FV 3.56164
45 4LPG 1MV 3.56164
46 2HZL PYR 3.56164
47 5JP0 BGC 3.56164
48 6CIB ADP 3.56164
49 3KRO IPE 3.64964
50 3KRO DST 3.64964
51 3KRO PPV 3.64964
52 1ZEI CRS 3.77358
53 3LDW ZOL 3.83562
54 5CX6 CDP 3.83562
55 5FAL COA 3.83562
56 5FAL SKT 3.83562
57 3LDW IPE 3.83562
58 4ZW9 BGC 4.05405
59 4ZW9 GLC 4.05405
60 1RTW MP5 4.09091
61 2P1C GG3 4.10256
62 6F6E PLM 4.10959
63 5ZKC 3C0 4.10959
64 1SJD NPG 4.10959
65 5HJQ I3P 4.10959
66 2UW1 GVM 4.14201
67 5KAU RHQ 4.24242
68 5FS0 5JC 4.2654
69 4UCC ZKW 4.29185
70 5IKH 6BW 4.38356
71 1SNN 5RP 4.40529
72 2ZCQ B65 4.43686
73 1QFT HSM 4.57143
74 1YKD CMP 4.65753
75 4JZX 476 4.69613
76 4JZB P2H 4.69613
77 4URX FK1 4.86486
78 3TD3 GLY 4.87805
79 5V4R MGT 4.93827
80 4NC7 I3C 5.05051
81 4RHP PEF 5.10638
82 1R6N 434 5.21327
83 2BCG GER 5.33981
84 6BVK EAV 5.38922
85 6BVM EBV 5.38922
86 6BVI EC4 5.38922
87 6BVL EBY 5.38922
88 6BVJ EAS 5.38922
89 5C1M OLC 5.40541
90 2OZ5 7XY 5.75342
91 6GN6 MAL 5.75342
92 3P5P A3C 6.0274
93 4RLT FSE 6.12245
94 4PGK Y69 6.14754
95 4V1T ADP 6.25
96 5W7B MYR 6.38298
97 3HP9 CF1 6.57534
98 3P9T TCL 6.84932
99 1XQP 8HG 7.03125
100 2YLD CMO 7.08661
101 3KP6 SAL 7.28477
102 4W4S B29 7.33333
103 1KJ1 MAN 7.33945
104 2Z7I 742 7.35294
105 1RQJ RIS 7.35786
106 1HBK COA 7.86517
107 1OW4 2AN 8.52713
108 5LX9 OLB 9.58904
109 2WOR 2AN 10
110 5Y02 HBX 10.2804
111 5Y02 MXN 10.2804
112 3SDV 911 10.9589
113 2VZR GCU 11.0236
114 5B0I BOG 11.0787
115 3EJ0 11X 11.7347
116 4F4S EFO 11.8421
117 6BR8 PGV 11.9048
118 5YWX 93C 12.1212
119 5YWX GSH 12.1212
120 5MWE TCE 12.3457
121 1HV6 MAW MAV GCU 13.1054
122 4JX1 CAH 13.2743
123 3O5N BR0 13.3929
124 5WL1 D3D 14.1414
125 4JE7 BB2 14.2132
126 3QUZ QUV 15.7895
127 4ZGM 32M 16.129
128 5ERM 210 16.8044
129 4OGQ 2WD 16.875
130 4OGQ 1O2 16.875
131 5NTP 98E 17.6471
132 2AEL SAZ 19.1781
133 4KWD JF2 21.0191
134 2IDO TMP 25.3012
135 1XXA ARG 25.641
136 5Z84 CHD 29.5918
137 5ZCO CHD 29.5918
138 5W97 CHD 29.5918
139 3V1V GST 32.6027
140 5LWY OLB 32.7103
141 4MC3 28U 35.2601
142 3KB9 BTM 35.6164
143 5DZ2 212 37.2781
Pocket No.: 2; Query (leader) PDB : 4OKZ; Ligand: 3E9; Similar sites found with APoc: 32
This union binding pocket(no: 2) in the query (biounit: 4okz.bio4) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 1KTG AMP 2.17391
3 3HKA FIX 2.19178
4 1E2S CSN 2.24949
5 6CB2 OLC 2.38908
6 1NE7 16G 2.42215
7 3H7J PPY 2.46914
8 3U1T MLI 2.589
9 2P9H IPT 2.97398
10 5A1S FLC 3.0137
11 1JA9 PYQ 4.37956
12 4B1V LAB 4.65753
13 3IX9 MTX 5.78947
14 5ZJ5 GDP 6.17284
15 1N8V BDD 6.25
16 1O68 KIV 6.30137
17 1JPA ANP 6.41026
18 1XVB BBX 6.47059
19 3FS1 MYR 6.52174
20 5E70 RCD 6.57534
21 2B1Q TRE 6.96721
22 1DTL BEP 7.45342
23 3R9V DXC 7.69231
24 5XEG AKG 7.79221
25 1YOK P6L 8.59375
26 1XZ3 ICF 8.62069
27 5NM7 GLY 8.64662
28 4K7O EKZ 8.92857
29 4K26 SFF 9.42029
30 2PYU IMP 10.0457
31 1T0S BML 10.6849
32 3BPX SAL 13.5135
Pocket No.: 3; Query (leader) PDB : 4OKZ; Ligand: 3E9; Similar sites found with APoc: 39
This union binding pocket(no: 3) in the query (biounit: 4okz.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 1I7A FLC None
2 3ETG GWD 1.36986
3 5Z9S BGC 1.36986
4 4DE3 DN8 1.52091
5 3N75 G4P 1.64384
6 4OYA 1VE 1.91781
7 1KNY KAN 1.97628
8 5FYR INS 2.01342
9 4IJ6 SEP 2.36967
10 6D28 NEC 2.9304
11 3ODU ITD 3.28767
12 5K6A 6QT 3.47222
13 3JQ9 AX1 3.47222
14 2IOY RIP 3.53357
15 2Q8G AZX 3.56164
16 3I0O SMI 3.83481
17 4X8D AVI 3.83562
18 4YDS ATP 3.94737
19 2AWN ADP 4.10959
20 2OVD DAO 4.94506
21 3OJI PYV 5.29101
22 2OWZ CIT 6.0241
23 5M37 9SZ 6.08696
24 4TR9 38D 6.57534
25 4CYD CMP 7.11111
26 4QO5 NAG 7.12329
27 3I54 CMP 8.03213
28 2OG2 MLI 8.6351
29 3ZIA ADP 8.69565
30 1M2Z BOG 9.33852
31 4ORM FMN 9.86301
32 4ORM 2V6 9.86301
33 4ORM ORO 9.86301
34 3B9Q MLI 10.2649
35 4O4Z N2O 10.3896
36 2WDQ CBE 11.3043
37 2ZFZ ARG 11.3924
38 1D1G MTX 13.6905
39 4OGQ 7PH 16.875
Pocket No.: 4; Query (leader) PDB : 4OKZ; Ligand: 3E9; Similar sites found with APoc: 12
This union binding pocket(no: 4) in the query (biounit: 4okz.bio3) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO4 PIH None
2 1M3U KPL 1.89394
3 3WRB GDE 3.28767
4 5WS9 ATP 4.65753
5 3MN5 LAB 4.73538
6 1MID LAP 5.49451
7 6AZQ C5J 5.72519
8 5GOO FRU 6.30137
9 3KFF ZBT 8.02469
10 3KFF XBT 8.02469
11 3RWP ABQ 9.32476
12 4LS3 HIS 10.2102
13 1PZL MYR 50
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