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 OTP 0.555556 0.928571
3 FPP 0.555556 0.951219
4 ZTP 0.555556 0.928571
5 VTP 0.555556 0.928571
6 GRG 0.555556 0.951219
7 MGM 0.542857 0.803922
8 GPP 0.516129 0.926829
9 FFF 0.507246 0.886364
10 2CF 0.507246 0.886364
11 FPF 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: 64
This union binding pocket(no: 1) in the query (biounit: 4okz.bio2) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.01062 0.41902 None
2 2Z9V PXM 0.01035 0.42537 1.36986
3 4JLZ UTP 0.01864 0.40673 1.64384
4 1TV5 N8E 0.03502 0.4027 1.64384
5 1ZGA HMK 0.01744 0.40139 1.68067
6 2C91 TLA 0.02479 0.40398 1.77515
7 2QCX PF1 0.008343 0.43224 1.90114
8 1XMY ROL 0.02483 0.40148 1.91781
9 2BP1 FLC 0.009876 0.43018 1.94444
10 4UMJ BFQ 0.002981 0.45915 2.02703
11 3A51 VDY 0.007225 0.41195 2.19178
12 4D1J DGJ 0.0345 0.4006 2.19178
13 4DXJ IPE 0.001355 0.43816 2.20994
14 4DXJ 0M9 0.001214 0.43733 2.20994
15 1YHM AHD 0.02442 0.40599 2.20994
16 1N20 3AG 0.00001193 0.50992 2.46575
17 5CX8 RP3 0.02293 0.41465 2.46575
18 5KJU 6TO 0.003625 0.41448 2.46575
19 5UC9 MYR 0.01358 0.41475 2.65487
20 3WJO IPE 0.01312 0.42103 2.67062
21 5GUE GGS 0.000001643 0.5513 2.71903
22 4MRP GSH 0.00598 0.43083 3.0137
23 1Q19 SSC 0.01076 0.42617 3.0137
24 2O1O RIS 0.003765 0.45058 3.28767
25 4GBD MCF 0.0006256 0.44311 3.28767
26 5UV1 0FV 0.000005022 0.47569 3.56164
27 5JP0 BGC 0.03042 0.40189 3.56164
28 3KRO PPV 0.01258 0.40446 3.64964
29 4ZW9 BGC 0.005386 0.41405 4.05405
30 4ZW9 GLC 0.005386 0.41405 4.05405
31 1RTW MP5 0.01592 0.41566 4.09091
32 2P1C GG3 0.001714 0.43097 4.10256
33 5HJQ I3P 0.01788 0.40168 4.10959
34 5FS0 5JC 0.01346 0.41496 4.2654
35 4UCC ZKW 0.01318 0.40833 4.29185
36 5IKH 6BW 0.00009039 0.42312 4.38356
37 4JZX 476 0.002602 0.43223 4.69613
38 4JZB P2H 0.01091 0.41119 4.69613
39 4URX FK1 0.005047 0.41817 4.86486
40 3TD3 GLY 0.02597 0.4046 4.87805
41 5V4R MGT 0.02187 0.40455 4.93827
42 3Q8G PEE 0.02386 0.40265 5.9375
43 3P5P A3C 0.0004462 0.45343 6.0274
44 4RLT FSE 0.01584 0.40341 6.12245
45 3HP9 CF1 0.03052 0.40147 6.57534
46 3P9T TCL 0.003659 0.43854 6.84932
47 1XQP 8HG 0.01442 0.40928 7.03125
48 2YLD CMO 0.02288 0.41208 7.08661
49 4W4S B29 0.00006511 0.47963 7.33333
50 1RQJ RIS 0.001769 0.40981 7.35786
51 1OW4 2AN 0.005588 0.42952 8.52713
52 3SDV 911 0.0002348 0.48527 10.9589
53 2VZR GCU 0.03738 0.40343 11.0236
54 4F4S EFO 0.0226 0.40775 11.8421
55 5MWE TCE 0.005181 0.44091 12.3457
56 4ZGM 32M 0.03222 0.40171 16.129
57 5ERM 210 0.000004005 0.6013 16.8044
58 2AEL SAZ 0.0000107 0.52857 19.1781
59 4KWD JF2 0.00000001101 0.61217 21.0191
60 2IDO TMP 0.01127 0.42612 25.3012
61 3V1V GST 0.000001313 0.5246 32.6027
62 4MC3 28U 0.0006847 0.48624 35.2601
63 3KB9 BTM 0.00000635 0.55143 35.6164
64 5DZ2 212 0.0000008146 0.62428 37.2781
Pocket No.: 2; Query (leader) PDB : 4OKZ; Ligand: 3E9; Similar sites found: 20
This union binding pocket(no: 2) in the query (biounit: 4okz.bio4) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.005492 0.40888 None
2 1KTG AMP 0.02943 0.40023 2.17391
3 1E2S CSN 0.01235 0.40483 2.24949
4 3H7J PPY 0.006049 0.41937 2.46914
5 2PX6 DH9 0.0007872 0.41411 2.8481
6 2P9H IPT 0.01985 0.40243 2.97398
7 1VPD TLA 0.0265 0.40784 3.01003
8 5A1S FLC 0.0288 0.4037 3.0137
9 4B1V LAB 0.0108 0.41547 4.65753
10 3IX9 MTX 0.0169 0.40205 5.78947
11 1O68 KIV 0.02788 0.40299 6.30137
12 1JPA ANP 0.03516 0.40688 6.41026
13 1XVB BBX 0.03679 0.40734 6.47059
14 5E70 RCD 0.0146 0.4092 6.57534
15 2B1Q TRE 0.01392 0.4187 6.96721
16 3R9V DXC 0.006559 0.40324 7.69231
17 1XZ3 ICF 0.03046 0.40096 8.62069
18 4K7O EKZ 0.03207 0.40388 8.92857
19 2PYU IMP 0.01512 0.41712 10.0457
20 3BPX SAL 0.0256 0.40382 13.5135
Pocket No.: 3; Query (leader) PDB : 4OKZ; Ligand: 3E9; Similar sites found: 24
This union binding pocket(no: 3) in the query (biounit: 4okz.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1I7A FLC 0.02246 0.40868 None
2 4OYA 1VE 0.0273 0.40278 1.91781
3 5FYR INS 0.01472 0.42898 2.01342
4 4IJ6 SEP 0.03508 0.40006 2.36967
5 3QPB URA 0.005329 0.44722 2.83688
6 3ODU ITD 0.02558 0.40645 3.28767
7 3KRO DST 0.003034 0.40016 3.64964
8 3KRO IPE 0.003034 0.40016 3.64964
9 3I0O SMI 0.01516 0.42057 3.83481
10 4X8D AVI 0.01015 0.40952 3.83562
11 3LDW ZOL 0.000676 0.40086 3.83562
12 4YDS ATP 0.01944 0.41269 3.94737
13 2AWN ADP 0.01586 0.40709 4.10959
14 2OVD DAO 0.0157 0.41808 4.94506
15 1KJ1 MAN 0.03101 0.40633 7.33945
16 2Z7I 742 0.001273 0.4666 7.35294
17 3I54 CMP 0.01417 0.40359 8.03213
18 2OG2 MLI 0.01231 0.42789 8.6351
19 1M2Z BOG 0.01889 0.40033 9.33852
20 4ORM 2V6 0.004172 0.44089 9.86301
21 4ORM FMN 0.004172 0.44089 9.86301
22 4ORM ORO 0.004172 0.44089 9.86301
23 3B9Q MLI 0.02889 0.40429 10.2649
24 2WDQ CBE 0.01755 0.41715 11.3043
Pocket No.: 4; Query (leader) PDB : 4OKZ; Ligand: 3E9; Similar sites found: 5
This union binding pocket(no: 4) in the query (biounit: 4okz.bio3) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO4 PIH 0.01463 0.40235 None
2 3MN5 LAB 0.01216 0.42173 4.73538
3 1MID LAP 0.008993 0.41937 5.49451
4 3KFF ZBT 0.03147 0.40024 8.02469
5 3KFF XBT 0.03147 0.40024 8.02469
6 1PZL MYR 0.01069 0.4007 50
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