-->
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 1443 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 1205 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 (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 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 6E1Q - CFA C8 H6 Cl2 O3 c1cc(c(cc1....
5 4EQL - SAL C7 H6 O3 c1ccc(c(c1....
6 4EPM - AMP C10 H14 N5 O7 P c1nc(c2c(n....
7 4EQ4 - SAL C7 H6 O3 c1ccc(c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: V1N; Similar ligands found: 87
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 AT4 0.45283 0.881579
11 ADQ 0.452174 0.945205
12 BA3 0.447619 0.944444
13 A3P 0.447619 0.916667
14 3AM 0.445545 0.902778
15 50T 0.444444 0.905405
16 OOB 0.443478 0.958333
17 B4P 0.443396 0.944444
18 AP5 0.443396 0.944444
19 ADP 0.443396 0.917808
20 ABM 0.442308 0.917808
21 AN2 0.439252 0.905405
22 SRA 0.436893 0.893333
23 SAP 0.436364 0.87013
24 AGS 0.436364 0.87013
25 RBY 0.436364 0.906667
26 PAP 0.436364 0.90411
27 ADV 0.436364 0.906667
28 AD9 0.436364 0.893333
29 RAB 0.43617 0.819444
30 ADN 0.43617 0.819444
31 XYA 0.43617 0.819444
32 ADX 0.435185 0.82716
33 M33 0.435185 0.905405
34 CA0 0.435185 0.918919
35 A12 0.433962 0.881579
36 AP2 0.433962 0.881579
37 3UK 0.432203 0.945205
38 HEJ 0.431193 0.917808
39 ACP 0.431193 0.893333
40 ATP 0.431193 0.917808
41 5SV 0.431034 0.871795
42 25A 0.431034 0.944444
43 B5V 0.428571 0.932432
44 5FA 0.427273 0.917808
45 AQP 0.427273 0.917808
46 PPS 0.424779 0.804878
47 DLL 0.423729 0.958333
48 AU1 0.422018 0.893333
49 ADP BMA 0.420168 0.918919
50 COT 0.41875 0.784091
51 WAQ 0.416667 0.907895
52 ACQ 0.415929 0.893333
53 ANP 0.415929 0.893333
54 T99 0.415929 0.881579
55 TAT 0.415929 0.881579
56 PAJ 0.415254 0.860759
57 AMO 0.415254 0.906667
58 B5M 0.414634 0.92
59 APC 0.414414 0.881579
60 CA3 0.41358 0.784091
61 FYA 0.413223 0.931507
62 SON 0.412844 0.906667
63 5N5 0.412371 0.794521
64 5AL 0.412281 0.931507
65 00A 0.411765 0.907895
66 A22 0.410256 0.931507
67 25L 0.409836 0.931507
68 6RE 0.409524 0.759494
69 ATF 0.408696 0.881579
70 5CD 0.408163 0.805556
71 A4D 0.408163 0.794521
72 2AM 0.407767 0.890411
73 9SN 0.406504 0.896104
74 M2T 0.405941 0.734177
75 6YZ 0.405172 0.893333
76 SRP 0.405172 0.906667
77 PR8 0.404959 0.873418
78 V3L 0.403509 0.944444
79 4AD 0.403361 0.894737
80 A1R 0.403361 0.858974
81 A3R 0.403361 0.858974
82 B5Y 0.403226 0.92
83 FA5 0.403226 0.932432
84 A2R 0.401709 0.931507
85 1ZZ 0.401639 0.8625
86 3OD 0.401639 0.918919
87 LMS 0.4 0.804878
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4B2G; Ligand: V1N; Similar sites found with APoc: 57
This union binding pocket(no: 1) in the query (biounit: 4b2g.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 3IES M24 1.08893
2 4BXF AKG 1.13122
3 1RY2 AMP 1.14943
4 5E4R 40E 1.42857
5 5OE4 3UK 1.4742
6 1MDB AMP DBH 1.66976
7 3DHV DAL AMP 1.75781
8 3O84 HTJ 2.02206
9 4XDZ 40E 2.04082
10 5FOM A2H 2.06186
11 3AVR OGA 2.07156
12 4Y3O OGA 2.14592
13 2Y4O DLL 2.25734
14 5X8G S0N 2.26804
15 5MSD BEZ 2.29885
16 5MSD AMP 2.29885
17 1V25 ANP 2.5878
18 5EY9 5SV 2.62726
19 5C5H 4YB 2.86976
20 2D1S SLU 2.91971
21 5IE3 OXD 3.30739
22 5IE3 AMP 3.30739
23 1HSL HIS 3.78151
24 4OXI GAP 3.81944
25 5NE2 DGL 3.95683
26 2CZL TLA 4.04412
27 1AMU AMP 4.10509
28 3KXW 1ZZ 4.40678
29 4GR5 APC 4.5614
30 4RLQ 3SK 4.62428
31 3CL5 SIO 4.77454
32 1PG4 PRX 4.92611
33 1PG4 COA 4.92611
34 4GXQ ATP 4.94071
35 2W9S TOP 4.96894
36 4FUT ATP 4.97018
37 3BIB PSF 5.17241
38 3C5E ATP 5.25452
39 4DG8 AMP 5.41872
40 5E65 5N6 GAL 5.42169
41 5HM3 649 5.78387
42 5JH2 A2P 5.80645
43 5E62 Z3Q GAL 5N6 6.04027
44 4FGC PQ0 6.06061
45 1OYF MHN 6.61157
46 3NYQ MCA 6.73267
47 3NYQ AMP 6.73267
48 5WM2 AMP 6.91489
49 5WM2 SAL 6.91489
50 5BSR COA 7.01107
51 5BSR AMP 7.01107
52 1DZT ATY 7.10383
53 3CW9 AMP 7.7381
54 1PCA VAL 8.18859
55 5MST FUM 9.0312
56 5MST AMP 9.0312
57 5D6J ATP 21.6216
Pocket No.: 2; Query (leader) PDB : 4B2G; Ligand: V1N; Similar sites found with APoc: 10
This union binding pocket(no: 2) in the query (biounit: 4b2g.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 4CCK OGA 1.92719
2 3E7W AMP 2.13465
3 5N81 8Q2 2.8103
4 4AP9 1PS 5.47264
5 6D5M FW4 7.88382
6 6D5H FV7 7.88382
7 6BVK EAV 7.88382
8 4CCN OGA 8.57143
9 4OEV OXL 10.3239
10 4CCO OGA 30
APoc FAQ
Feedback