Receptor
PDB id Resolution Class Description Source Keywords
3PQB 2.32 Å EC: 1.-.-.- THE CRYSTAL STRUCTURE OF PREGILVOCARCIN IN COMPLEX WITH GILR OXIDOREDUCTASE THAT CATALYZES THE TERMINAL STEP OF GILVOCARB IOSYNTHESIS STREPTOMYCES GRISEOFLAVUS OXIDOREDUCTASE FAD BINDING PROTEIN COVALENTLY BOUND FAD
Ref.: THE CRYSTAL STRUCTURE AND MECHANISM OF AN UNUSUAL OXIDOREDUCTASE, GILR, INVOLVED IN GILVOCARCIN V BIOSYNTHESIS. J.BIOL.CHEM. V. 286 23533 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:499;
B:499;
C:499;
D:499;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
VGP A:500;
B:500;
C:500;
D:500;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
496.506 C27 H28 O9 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3PQB 2.32 Å EC: 1.-.-.- THE CRYSTAL STRUCTURE OF PREGILVOCARCIN IN COMPLEX WITH GILR OXIDOREDUCTASE THAT CATALYZES THE TERMINAL STEP OF GILVOCARB IOSYNTHESIS STREPTOMYCES GRISEOFLAVUS OXIDOREDUCTASE FAD BINDING PROTEIN COVALENTLY BOUND FAD
Ref.: THE CRYSTAL STRUCTURE AND MECHANISM OF AN UNUSUAL OXIDOREDUCTASE, GILR, INVOLVED IN GILVOCARCIN V BIOSYNTHESIS. J.BIOL.CHEM. V. 286 23533 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 3PQB - VGP C27 H28 O9 C[C@H]([C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 3PQB - VGP C27 H28 O9 C[C@H]([C@....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 2Y3S - TIR C22 H29 N O6 C[C@H]1[C@....
2 2Y3R - TIR C22 H29 N O6 C[C@H]1[C@....
3 2Y4G - TIR C22 H29 N O6 C[C@H]1[C@....
4 5AWV - T55 GHP 3MY 3FG GHP GHP OMY 3FG N1L NAG MAN n/a n/a
5 2IPI - AKY C42 H53 N O15 CC[C@]1(C[....
6 3PQB - VGP C27 H28 O9 C[C@H]([C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: VGP; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 VGP 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3PQB; Ligand: VGP; Similar sites found: 92
This union binding pocket(no: 1) in the query (biounit: 3pqb.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3SZB I1E 0.01904 0.40992 1.49254
2 4N14 WR7 0.01997 0.4174 1.59236
3 2PCU ASP 0.01135 0.41704 1.63934
4 3KV5 OGA 0.006616 0.43927 1.84426
5 3PUR 2HG 0.0009216 0.48159 1.99601
6 1TUU ADP 0.0165 0.41325 2.00501
7 1Y9Q MED 0.02857 0.4038 2.08333
8 2FCU AKG 0.01187 0.42375 2.23642
9 4NS0 PIO 0.02624 0.40727 2.25564
10 5A3T MMK 0.006462 0.41085 2.2869
11 4J7Q B7N 0.006781 0.41482 2.4024
12 4OPC FDA 0.01152 0.44088 2.42826
13 5M4Q PRO 0.01998 0.40468 2.47934
14 3PUA OGA 0.02897 0.40204 2.55102
15 5HCF BGC 0.01066 0.4359 2.58303
16 2VOT NHV 0.01362 0.4012 2.59481
17 2ZHL NAG GAL GAL NAG 0.009242 0.41297 2.7027
18 2OVW CBI 0.005332 0.43852 2.79441
19 2VPN 4CS 0.02989 0.40171 2.8481
20 4OMJ 2TX 0.01158 0.40224 2.8777
21 3KYQ DPV 0.01955 0.40943 3.01508
22 2AGC DAO 0.01095 0.41783 3.08642
23 3RGA LSB 0.007205 0.4103 3.18021
24 2GC0 PAN 0.001278 0.44009 3.19149
25 4GQP B40 0.004303 0.44639 3.21285
26 3MTX PGT 0.01031 0.40786 3.31126
27 1ULE GLA GAL NAG 0.003341 0.45602 3.33333
28 3OV6 MK0 0.007463 0.40813 3.39321
29 5BTX CMP 0.02026 0.41853 3.42466
30 2BWA GLC BGC 0.007702 0.42098 3.52423
31 4JH6 FCN 0.004642 0.43651 3.62319
32 3KV4 OGA 0.01252 0.42205 3.79242
33 1ZZ7 S0H 0.01171 0.42094 3.79242
34 5T7I LAT NAG GAL 0.01535 0.41724 3.87097
35 1OJJ GLC GAL 0.003005 0.44596 3.99202
36 2WA4 069 0.0003092 0.48319 4.01146
37 4K55 H6P 0.006857 0.41655 4.03226
38 3Q8G PEE 0.001696 0.45868 4.0625
39 4BVA T3 0.01618 0.40219 4.1791
40 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.006849 0.40421 4.42478
41 3EW2 BTN 0.009984 0.41984 4.44444
42 4N7C AEF 0.007817 0.43452 4.54545
43 4AZT LY2 0.01027 0.41486 4.59082
44 3OYW TDG 0.00235 0.4568 4.79042
45 2BO9 VAL 0.02057 0.40829 4.95496
46 4MA6 28E 0.02671 0.4024 5.09554
47 1SLT NDG GAL 0.006755 0.43368 5.22388
48 2WZ5 MET 0.01064 0.40574 5.22876
49 4F4S EFO 0.0269 0.40224 5.26316
50 5F3I 5UJ 0.02245 0.40645 5.27778
51 1P0Z FLC 0.02478 0.40564 5.34351
52 5E1M PRO PRO LYS ARG ILE ALA 0.01431 0.40045 5.39419
53 5E1M SAH 0.01431 0.40045 5.39419
54 2ET1 GLV 0.01076 0.42405 5.47264
55 3BRN SRO 0.0156 0.41709 5.73248
56 3QRC SCR 0.004221 0.41017 5.73248
57 5DG2 GAL GLC 0.001271 0.45711 5.92593
58 5TFZ 7BC 0.0013 0.46415 6
59 5KO1 6UY 0.002861 0.42854 6.00707
60 5ML3 DL3 0.00381 0.4282 6.04027
61 3O2K DST 0.01067 0.42302 6.11814
62 5IXH OTP 0.01487 0.40667 6.21118
63 3VQ2 LP4 LP5 MYR DAO 0.008803 0.41701 6.25
64 3SAO NKN 0.01357 0.40894 6.875
65 4WVW SLT 0.003131 0.43758 6.94444
66 4J25 OGA 0.006396 0.43757 6.9869
67 4X8D AVI 0.01848 0.41101 7.18563
68 1OGZ EQU 0.01312 0.40569 7.2
69 1C1L GAL BGC 0.001632 0.46929 7.29927
70 2GJ5 VD3 0.01582 0.40062 7.40741
71 3ZGJ RMN 0.01456 0.4116 8.08625
72 3RE4 TO1 0.00702 0.41081 8.13953
73 4XBT 3ZQ 0.01517 0.40268 8.3871
74 1OGX EQU 0.006413 0.41646 8.39695
75 4MNS 2AX 0.005422 0.43112 9.43396
76 3WG3 A2G GAL NAG FUC 0.01189 0.41602 9.55056
77 5AIG VPR 0.003576 0.43725 10.4
78 5DQ8 FLF 0.002421 0.4202 10.4167
79 2B4B B33 0.01668 0.41008 12.2807
80 2YMZ LAT 0.0009183 0.46801 13.0769
81 1LEK GLU GLN TYR LYS PHE TYR SER VAL 0.02696 0.40917 13.1313
82 5T46 MGP 0.03271 0.40428 13.6364
83 4OCT AKG 0.003074 0.44046 13.964
84 1EPB REA 0.001582 0.44023 14.0244
85 4J8T DOG 0.008672 0.41429 16.7883
86 2OVD DAO 0.02693 0.40456 18.1319
87 2AXR ABL 0.0002078 0.51227 18.1637
88 4GGZ BTN 0.01034 0.41065 21.7391
89 4BXF AKG 0.02194 0.40912 36.8421
90 3W8X FAD 0.0000005876 0.60998 36.9261
91 3W8X FTK 0.000002556 0.49866 36.9261
92 3FW9 SLX 0.000002297 0.5552 42.2222
Pocket No.: 2; Query (leader) PDB : 3PQB; Ligand: VGP; 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: 3pqb.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3PQB; Ligand: VGP; Similar sites found: 13
This union binding pocket(no: 3) in the query (biounit: 3pqb.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2PVF ACP 0.01141 0.40121 1.49701
2 2YNE YNE 0.04619 0.4001 1.5625
3 2YNE NHW 0.04619 0.4001 1.5625
4 4P42 PEE 0.004182 0.4118 1.68776
5 2G3F IZC 0.02592 0.40439 2.13777
6 2O9R TCB 0.007999 0.40823 2.65487
7 1C7S CBS 0.01154 0.40836 3.99202
8 4URG C2E 0.0327 0.40195 6.58683
9 3KFF ZBT 0.00618 0.43523 9.87654
10 3KFF XBT 0.00618 0.43523 9.87654
11 3K4Z CBI 0.01716 0.41288 10.0346
12 2QL9 CIT 0.0001057 0.53778 10.4046
13 4QM9 CYS 0.03287 0.40028 10.4046
Pocket No.: 4; Query (leader) PDB : 3PQB; Ligand: VGP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3pqb.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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