Receptor
PDB id Resolution Class Description Source Keywords
4B2G 2.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF AN INDOLE-3-ACETIC ACID AMIDO SYNTHASE FROM VITIS VINIFERA INVOLVED IN AUXIN HOMEOSTASIS VITIS VINIFERA SIGNALING PROTEIN IGNALING PROTEIN ADENYLATE AMINO ACID CONJUGATION PLANT GROWTH
Ref.: CRYSTAL STRUCTURE OF AN INDOLE-3-ACETIC ACID AMIDO SYNTHETASE FROM GRAPEVINE INVOLVED IN AUXIN HOMEOST PLANT CELL V. 24 4525 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MLI A:1598;
A:1599;
B:1597;
B:1598;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
102.046 C3 H2 O4 C(C(=...
V1N A:1600;
B:1600;
Valid;
Valid;
none;
none;
submit data
476.38 C19 H21 N6 O7 P c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4B2G 2.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF AN INDOLE-3-ACETIC ACID AMIDO SYNTHASE FROM VITIS VINIFERA INVOLVED IN AUXIN HOMEOSTASIS VITIS VINIFERA SIGNALING PROTEIN IGNALING PROTEIN ADENYLATE AMINO ACID CONJUGATION PLANT GROWTH
Ref.: CRYSTAL STRUCTURE OF AN INDOLE-3-ACETIC ACID AMIDO SYNTHETASE FROM GRAPEVINE INVOLVED IN AUXIN HOMEOST PLANT CELL V. 24 4525 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4B2G - V1N C19 H21 N6 O7 P c1ccc2c(c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4B2G - V1N C19 H21 N6 O7 P c1ccc2c(c1....
2 5KOD - AMP C10 H14 N5 O7 P c1nc(c2c(n....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4B2G - V1N C19 H21 N6 O7 P c1ccc2c(c1....
2 4EPL - JAI C18 H29 N O4 CC/C=CC[C@....
3 5KOD - AMP C10 H14 N5 O7 P c1nc(c2c(n....
4 4EQL - SAL C7 H6 O3 c1ccc(c(c1....
5 4EPM - AMP C10 H14 N5 O7 P c1nc(c2c(n....
6 4EQ4 - SAL C7 H6 O3 c1ccc(c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: V1N; Similar ligands found: 82
No: Ligand ECFP6 Tc MDL keys Tc
1 V1N 1 1
2 TYM 0.525 0.932432
3 PRX 0.481132 0.918919
4 WSA 0.475806 0.788235
5 A2D 0.456311 0.944444
6 AMP 0.455446 0.943662
7 A 0.455446 0.943662
8 AR6 0.453704 0.944444
9 APR 0.453704 0.944444
10 ADQ 0.452174 0.945205
11 BA3 0.447619 0.944444
12 A3P 0.447619 0.916667
13 3AM 0.445545 0.902778
14 50T 0.444444 0.905405
15 OOB 0.443478 0.958333
16 AP5 0.443396 0.944444
17 ADP 0.443396 0.917808
18 B4P 0.443396 0.944444
19 ABM 0.442308 0.917808
20 AN2 0.439252 0.905405
21 SRA 0.436893 0.893333
22 AD9 0.436364 0.893333
23 SAP 0.436364 0.87013
24 RBY 0.436364 0.906667
25 ADV 0.436364 0.906667
26 PAP 0.436364 0.90411
27 AGS 0.436364 0.87013
28 RAB 0.43617 0.819444
29 ADN 0.43617 0.819444
30 XYA 0.43617 0.819444
31 CA0 0.435185 0.918919
32 M33 0.435185 0.905405
33 ADX 0.435185 0.82716
34 AP2 0.433962 0.881579
35 A12 0.433962 0.881579
36 AMP MG 0.432692 0.891892
37 3UK 0.432203 0.945205
38 ACP 0.431193 0.893333
39 ATP 0.431193 0.917808
40 25A 0.431034 0.944444
41 5SV 0.431034 0.871795
42 AQP 0.427273 0.917808
43 5FA 0.427273 0.917808
44 PPS 0.424779 0.804878
45 DLL 0.423729 0.958333
46 AU1 0.422018 0.893333
47 ADP BMA 0.420168 0.918919
48 COT 0.41875 0.784091
49 WAQ 0.416667 0.907895
50 ANP 0.415929 0.893333
51 TAT 0.415929 0.881579
52 ACQ 0.415929 0.893333
53 PAJ 0.415254 0.860759
54 AMO 0.415254 0.906667
55 APC 0.414414 0.881579
56 CA3 0.41358 0.784091
57 FYA 0.413223 0.931507
58 SON 0.412844 0.906667
59 5N5 0.412371 0.794521
60 5AL 0.412281 0.931507
61 00A 0.411765 0.907895
62 A22 0.410256 0.931507
63 25L 0.409836 0.931507
64 6RE 0.409524 0.759494
65 ADP MG 0.409091 0.88
66 ATF 0.408696 0.881579
67 5CD 0.408163 0.805556
68 A4D 0.408163 0.794521
69 2AM 0.407767 0.890411
70 9SN 0.406504 0.896104
71 M2T 0.405941 0.734177
72 BEF ADP 0.405405 0.857143
73 ADP BEF 0.405405 0.857143
74 SRP 0.405172 0.906667
75 PR8 0.404959 0.873418
76 V3L 0.403509 0.944444
77 4AD 0.403361 0.894737
78 A1R 0.403361 0.858974
79 FA5 0.403226 0.932432
80 A2R 0.401709 0.931507
81 3OD 0.401639 0.918919
82 1ZZ 0.401639 0.8625
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4B2G; Ligand: V1N; Similar sites found: 39
This union binding pocket(no: 1) in the query (biounit: 4b2g.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3IES M24 0.009409 0.40562 1.08893
2 4BXF AKG 0.0192 0.41211 1.13122
3 1RY2 AMP 0.0002782 0.48183 1.14943
4 5OE4 3UK 0.004121 0.40875 1.4742
5 1MDB AMP DBH 0.000234 0.46543 1.66976
6 3DHV DAL AMP 0.0005981 0.44393 1.75781
7 3O84 HTJ 0.0002396 0.43875 2.02206
8 3AVR OGA 0.03274 0.40024 2.07156
9 4Y3O OGA 0.02365 0.40514 2.14592
10 2Y4O DLL 0.00251 0.40949 2.25734
11 5X8G S0N 0.001406 0.45626 2.26804
12 5MSD AMP 0.00006907 0.50415 2.29885
13 5MSD BEZ 0.00008823 0.48355 2.29885
14 5C5H 4YB 0.0004071 0.45418 2.86976
15 2D1S SLU 0.0006415 0.40633 2.91971
16 5IE3 OXD 0.00005022 0.49597 3.30739
17 5IE3 AMP 0.00005022 0.49597 3.30739
18 4OXI GAP 0.001591 0.42611 3.81944
19 5NE2 DGL 0.02836 0.40139 3.95683
20 2CZL TLA 0.02492 0.40208 4.04412
21 1AMU AMP 0.0002934 0.47549 4.10509
22 3KXW 1ZZ 0.0004337 0.45303 4.40678
23 4GR5 APC 0.01519 0.40061 4.5614
24 3CL5 SIO 0.01621 0.40862 4.77454
25 4GXQ ATP 0.0001086 0.47499 4.94071
26 4FUT ATP 0.00008505 0.48423 4.97018
27 3BIB PSF 0.02703 0.41357 5.17241
28 4DG8 AMP 0.01109 0.40342 5.41872
29 1OYF MHN 0.01573 0.41788 6.61157
30 3NYQ MCA 0.006508 0.4102 6.73267
31 3NYQ AMP 0.007285 0.40929 6.73267
32 5BSR COA 0.002118 0.45319 7.01107
33 5BSR AMP 0.001634 0.44656 7.01107
34 1DZT ATY 0.03191 0.40207 7.10383
35 3CW9 AMP 0.0002126 0.47674 7.7381
36 1PCA VAL 0.02584 0.40333 8.18859
37 5MST AMP 0.00008135 0.49009 9.0312
38 5MST FUM 0.0001337 0.45263 9.0312
39 5D6J ATP 0.00001722 0.48426 21.6216
Pocket No.: 2; Query (leader) PDB : 4B2G; Ligand: V1N; Similar sites found: 5
This union binding pocket(no: 2) in the query (biounit: 4b2g.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3E7W AMP 0.01329 0.4017 2.13465
2 4AP9 1PS 0.02743 0.40436 5.47264
3 2Y4N PAC 0.00526 0.40256 5.49199
4 4OEV OXL 0.01294 0.42023 10.3239
5 4CCO OGA 0.01699 0.41259 30
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