Receptor
PDB id Resolution Class Description Source Keywords
3VKC 1.66 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF MOEO5 SOAKED WITH PYROPHOSPHATE STREPTOMYCES GHANAENSIS TIM BARREL TRANSFERASE
Ref.: INSIGHTS INTO THE MECHANISM OF THE ANTIBIOTIC-SYNTH ENZYME MOEO5 FROM CRYSTAL STRUCTURES OF DIFFERENT C ANGEW.CHEM.INT.ED.ENGL. V. 51 4157 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FPQ A:900;
B:900;
Valid;
Valid;
none;
none;
submit data
390.408 C18 H31 O7 P CC(=C...
MG A:700;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
POP B:800;
Invalid;
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
3VKC 1.66 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF MOEO5 SOAKED WITH PYROPHOSPHATE STREPTOMYCES GHANAENSIS TIM BARREL TRANSFERASE
Ref.: INSIGHTS INTO THE MECHANISM OF THE ANTIBIOTIC-SYNTH ENZYME MOEO5 FROM CRYSTAL STRUCTURES OF DIFFERENT C ANGEW.CHEM.INT.ED.ENGL. V. 51 4157 2012
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3VKC - FPQ C18 H31 O7 P CC(=CCC/C(....
2 3VK5 - FPQ C18 H31 O7 P CC(=CCC/C(....
3 3VKB - FPS C15 H28 O6 P2 S CC(=CCC/C(....
4 3VKA - FPQ C18 H31 O7 P CC(=CCC/C(....
5 3VKD - FPQ C18 H31 O7 P CC(=CCC/C(....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3VKC - FPQ C18 H31 O7 P CC(=CCC/C(....
2 3VK5 - FPQ C18 H31 O7 P CC(=CCC/C(....
3 3VKB - FPS C15 H28 O6 P2 S CC(=CCC/C(....
4 3VKA - FPQ C18 H31 O7 P CC(=CCC/C(....
5 3VKD - FPQ C18 H31 O7 P CC(=CCC/C(....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3VKC - FPQ C18 H31 O7 P CC(=CCC/C(....
2 3VK5 - FPQ C18 H31 O7 P CC(=CCC/C(....
3 3VKB - FPS C15 H28 O6 P2 S CC(=CCC/C(....
4 3VKA - FPQ C18 H31 O7 P CC(=CCC/C(....
5 3VKD - FPQ C18 H31 O7 P CC(=CCC/C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FPQ; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 FPQ 1 1
2 0K3 0.648148 0.782609
3 DSL 0.648148 0.782609
4 FJP 0.648148 0.8
5 FPP 0.539683 0.826087
6 ZTP 0.539683 0.808511
7 VTP 0.539683 0.808511
8 OTP 0.539683 0.808511
9 GRG 0.539683 0.826087
10 FII 0.5 0.683333
11 GPP 0.47619 0.804348
12 FFF 0.430556 0.77551
13 GGS 0.426471 0.734694
14 FPS 0.426471 0.734694
15 FHP 0.421875 0.73913
16 MGM 0.407895 0.745455
17 FGG 0.405405 0.77551
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3VKC; Ligand: FPQ; Similar sites found: 94
This union binding pocket(no: 1) in the query (biounit: 3vkc.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4UTW RFW 0.0002204 0.4371 1.31004
2 1TRD PGH 0.0002231 0.42345 1.6
3 3PDT ADP 0.00682 0.41522 1.81818
4 5HVJ ANP 0.0162 0.412 2.0979
5 3PUR 2HG 0.03221 0.40097 2.0979
6 1LYX PGA 0.0008627 0.409 2.41935
7 1LBF 137 0.000197 0.4717 2.42915
8 1OYB HBA 0.003055 0.42071 2.44755
9 2XMY CDK 0.01859 0.41568 2.44755
10 5X1M THG 0.008452 0.40703 2.44755
11 4FFG 0U8 0.02864 0.40082 2.44755
12 1OYB FMN 0.007051 0.40058 2.44755
13 5A5W GUO 0.00002343 0.53068 2.7668
14 2HSA FMN 0.001039 0.44388 2.7972
15 4HKP TKW 0.002007 0.42187 2.7972
16 4UTU LRY 0.0001486 0.43646 3.05677
17 2Q8Z NUP 0.001135 0.43408 3.14685
18 3KDN CAP 0.005227 0.43185 3.14685
19 1ICP FMN 0.002184 0.42993 3.14685
20 1QPB TPP 0.003883 0.41624 3.14685
21 1QPB PYM 0.004367 0.41406 3.14685
22 1DQX BMP 0.001588 0.42428 3.37079
23 2VK4 TPP 0.005041 0.40989 3.4965
24 4YZC STU 0.0144 0.4014 3.4965
25 4EWN 0VR 0.0001096 0.44852 3.55731
26 5EYW PGA 0.0005402 0.40013 3.61446
27 2FLI DX5 0.001125 0.43051 3.63636
28 3MI2 PFU 0.002855 0.44479 3.84615
29 2QCD U5P 0.003161 0.40759 3.84615
30 1OVD ORO 0.01321 0.40413 3.84615
31 1OVD FMN 0.01321 0.40413 3.84615
32 1X1Z BMP 0.006713 0.42771 3.96825
33 5CSS G3P 0.0004859 0.40075 3.9823
34 1QDS PGA 0.0001339 0.42477 3.98406
35 4ORM 2V6 0.007824 0.43419 4.1958
36 4ORM FMN 0.007824 0.43419 4.1958
37 4ORM ORO 0.007824 0.43419 4.1958
38 1GTE IUR 0.006846 0.41463 4.1958
39 1GTE FMN 0.006846 0.41463 4.1958
40 4JOB TLA 0.02677 0.40196 4.1958
41 3OVR 5SP 0.003394 0.41229 4.38596
42 4IGH FMN 0.01096 0.42786 4.54545
43 4IGH 1EA 0.01096 0.42786 4.54545
44 4IGH ORO 0.01096 0.42786 4.54545
45 1UUO BRF 0.009429 0.42626 4.54545
46 1UUO ORO 0.008775 0.42626 4.54545
47 1UUO FMN 0.008775 0.42626 4.54545
48 2Q3O FMN 0.002156 0.42056 4.54545
49 2GOU FMN 0.006624 0.4141 4.54545
50 2V68 CAP 0.004516 0.40863 4.54545
51 2V63 CAP 0.004758 0.40438 4.54545
52 2V6A CAP 0.004113 0.40268 4.54545
53 2V67 CAP 0.005264 0.40255 4.54545
54 1WDD CAP 0.004003 0.40312 4.6875
55 4YMZ 13P 0.0003357 0.40442 4.78088
56 1UJP CIT 0.0002109 0.47482 4.79705
57 1PVN MZP 0.01719 0.40195 4.8951
58 5W4W 9WG 0.01083 0.40108 4.8951
59 2CDO GAL AAL GAL AAL GAL AAL 0.009761 0.4003 4.8951
60 3EXS 5RP 0.00004666 0.52906 4.97738
61 1Q6O LG6 0.0002082 0.43939 5.09259
62 2BTM PGA 0.0004207 0.40189 5.24476
63 3KRU FMN 0.003783 0.42358 5.59441
64 1OX5 1PR 0.0007749 0.40432 5.59441
65 2YPI PGA 0.0004098 0.4831 5.66802
66 1DBT U5P 0.006411 0.40546 5.85774
67 1OFD FMN 0.004169 0.42533 5.94406
68 4Q4K FMN 0.003084 0.419 5.94406
69 1IR1 CAP 0.003898 0.40345 5.94406
70 1OFD AKG 0.01184 0.40296 5.94406
71 3B0P FMN 0.001189 0.40812 6.28571
72 4AMW 5DI 0.01834 0.41138 6.29371
73 4QNW FMN 0.00579 0.40082 6.29371
74 1SW0 PGA 0.0003002 0.42035 7.25806
75 2FR1 NDP 0.005602 0.41609 7.34266
76 2Z6I FMN 0.004023 0.40157 7.34266
77 4ZS4 ATP 0.003909 0.40019 7.34266
78 4M5P FMN 0.004762 0.40436 7.69231
79 1IR2 CAP 0.004535 0.40525 8.04196
80 1UZD CAP 0.004857 0.40401 8.04196
81 2VDH CAP 0.005219 0.4027 8.04196
82 1O5R FR9 0.01066 0.40262 8.04196
83 1UZH CAP 0.005961 0.40029 8.04196
84 1IA9 ANP 0.00723 0.40319 8.21429
85 3TAO PGH 0.0002338 0.41591 8.2397
86 2TPS TPS 0.005924 0.4069 9.2511
87 2Z6J FMN 0.004557 0.4161 10.4895
88 2Y88 2ER 0.001416 0.4461 11.0656
89 2Q3R FMN 0.004666 0.40042 16.7832
90 3I7V ATP 0.02671 0.40346 17.1642
91 1RBL CAP 0.004641 0.40658 22.0183
92 4NAE 1GP 0.00003462 0.56028 32.1678
93 4JEJ 1GP 0.000001951 0.49394 33.1967
94 2F6U CIT 0.0001122 0.52458 33.2168
Pocket No.: 2; Query (leader) PDB : 3VKC; Ligand: FPQ; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3vkc.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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