Receptor
PDB id Resolution Class Description Source Keywords
4UUG 1.6 Å EC: 2.6.1.42 THE (R)-SELECTIVE AMINE TRANSAMINASE FROM ASPERGILLUS FUMIGATUS WITH INHIBITOR BOUND ASPERGILLUS FUMIGATUS TRANSFERASE GABACULINE
Ref.: STRUCTURAL AND BIOCHEMICAL CHARACTERIZATION OF THE SUBSTRATE RECOGNITION OF THE (R)-SELECTIVE AMINE TRANSAMINASE FROM ASPERGILLUS FUMIGATUS FEBS J. V. 282 407 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PXG A:401;
B:401;
Valid;
Valid;
none;
none;
submit data
368.278 C15 H17 N2 O7 P Cc1c(...
FMT B:404;
A:404;
A:403;
B:403;
A:405;
B:405;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
46.025 C H2 O2 C(=O)...
NA B:406;
Part of Protein;
none;
submit data
22.99 Na [Na+]
MPD B:402;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@@...
MRD A:402;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UUG 1.6 Å EC: 2.6.1.42 THE (R)-SELECTIVE AMINE TRANSAMINASE FROM ASPERGILLUS FUMIGATUS WITH INHIBITOR BOUND ASPERGILLUS FUMIGATUS TRANSFERASE GABACULINE
Ref.: STRUCTURAL AND BIOCHEMICAL CHARACTERIZATION OF THE SUBSTRATE RECOGNITION OF THE (R)-SELECTIVE AMINE TRANSAMINASE FROM ASPERGILLUS FUMIGATUS FEBS J. V. 282 407 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4UUG - PXG C15 H17 N2 O7 P Cc1c(c(c(c....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4CE5 - PDG C13 H19 N2 O9 P Cc1c(c(c(c....
2 4CMF - PXG C15 H17 N2 O7 P Cc1c(c(c(c....
3 4UUG - PXG C15 H17 N2 O7 P Cc1c(c(c(c....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4CE5 - PDG C13 H19 N2 O9 P Cc1c(c(c(c....
2 4CMF - PXG C15 H17 N2 O7 P Cc1c(c(c(c....
3 4UUG - PXG C15 H17 N2 O7 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PXG; Similar ligands found: 55
No: Ligand ECFP6 Tc MDL keys Tc
1 PXG 1 1
2 GAB PLP 0.670732 0.95
3 GBC PLP 0.670732 0.95
4 PSZ 0.641975 0.892308
5 PLG 0.551282 0.873016
6 PLA 0.542169 0.820895
7 P1T 0.530864 0.833333
8 PP3 0.530864 0.887097
9 PDD 0.530864 0.887097
10 PDA 0.530864 0.887097
11 C6P 0.53012 0.873016
12 RW2 0.52809 0.835821
13 IK2 0.52439 0.833333
14 PMH 0.518072 0.753425
15 2BK 0.518072 0.887097
16 PLS 0.518072 0.873016
17 5PA 0.518072 0.861538
18 TLP 0.518072 0.887097
19 2BO 0.518072 0.887097
20 PPD 0.511905 0.873016
21 7TS 0.511628 0.714286
22 CBA 0.511628 0.846154
23 PY5 0.505882 0.820895
24 QLP 0.505747 0.797101
25 PMG 0.505747 0.797101
26 7XF 0.494253 0.846154
27 PGU 0.494253 0.846154
28 PDG 0.494253 0.846154
29 ILP 0.494253 0.859375
30 IN5 0.493827 0.854839
31 PY6 0.483146 0.797101
32 HEY 0.483146 0.820895
33 76U 0.483146 0.833333
34 AQ3 0.479167 0.936508
35 3LM 0.477778 0.797101
36 ORX 0.477778 0.833333
37 N5F 0.477778 0.833333
38 EA5 0.477778 0.808824
39 PL8 0.473118 0.767123
40 PE1 0.472527 0.833333
41 33P 0.470588 0.84127
42 PXP 0.466667 0.8
43 PL4 0.462366 0.833333
44 PMP 0.460526 0.866667
45 DCS 0.455556 0.723684
46 PL2 0.455556 0.742857
47 GT1 0.454545 0.71875
48 KAM 0.452632 0.833333
49 7B9 0.447917 0.8
50 1D0 0.434343 0.921875
51 0LD 0.433962 0.707317
52 TZA PLP 0.43 0.919355
53 9YM 0.425532 0.818182
54 PLR 0.413333 0.704918
55 PLP ALO 0.4 0.84127
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UUG; Ligand: PXG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4uug.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4UUG; Ligand: PXG; Similar sites found: 80
This union binding pocket(no: 2) in the query (biounit: 4uug.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4MZU TDR 0.006925 0.411 1.60256
2 2P69 PLP 0.01334 0.42219 1.96078
3 4H03 NAD 0.01362 0.40239 2.10843
4 1RZM E4P 0.03693 0.40123 2.10843
5 4JZ8 CIT 0.03083 0.40359 2.2082
6 4IF4 BEF 0.003699 0.45754 2.40385
7 5O0X FAD 0.02416 0.40116 2.4055
8 5AHO TLA 0.00559 0.44765 2.40964
9 5KJW 53C 0.01289 0.42582 2.40964
10 2CUN 3PG 0.04169 0.40265 2.40964
11 1Z6K OAA 0.03539 0.40045 2.40964
12 4RKX 3S9 0.0257 0.40778 2.68199
13 3BJE URA 0.003015 0.46051 2.71084
14 1QO0 BMD 0.005658 0.44584 2.71084
15 5LY1 PPI 0.01055 0.43752 2.71084
16 3LJU IP9 0.01614 0.41782 2.71084
17 2J0B UDP 0.01641 0.42752 2.85714
18 1I7M CG 0.01966 0.40963 2.99625
19 2CJZ PTR 0.007573 0.43663 3.01205
20 4ZH7 FUC GAL NAG GAL FUC 0.01612 0.40993 3.01205
21 5IFK HPA 0.004795 0.45294 3.20513
22 1VMK GUN 0.00607 0.44776 3.31325
23 4QDI UDP 0.01771 0.43046 3.31325
24 5F7Y GLC GAL NAG GAL FUC A2G 0.012 0.4123 3.31325
25 1L1E SAH 0.008695 0.40454 3.48432
26 1QPR PHT 0.01348 0.4232 3.52113
27 3A16 PXO 0.003901 0.46146 3.61446
28 2RBK VN4 0.006826 0.43714 3.83142
29 1ZOS MTM 0.01281 0.40364 3.91304
30 4FK7 P34 0.0115 0.41823 3.93013
31 3LGS ADE 0.01046 0.43002 4.11985
32 3LGS SAH 0.009866 0.41643 4.11985
33 1KPG SAH 0.003232 0.41327 4.18118
34 5CAD PCA 0.01497 0.41709 4.21687
35 2Y0I AKG 0.02725 0.40785 4.26136
36 4YJK URA 0.004818 0.44446 4.36508
37 3EB9 FLC 0.01552 0.40687 4.51807
38 4JOB TLA 0.01609 0.40251 4.51807
39 3QPB URA 0.004685 0.4497 4.60993
40 5FJJ MAN 0.01259 0.4078 4.81928
41 4ADC PLP 0.01836 0.40333 4.81928
42 5F7J ADE 0.008032 0.40284 5
43 4Q3F TLA 0.02077 0.41833 5.12821
44 3ZF8 GDP 0.01051 0.41917 5.2459
45 5MX4 HPA 0.002025 0.47106 5.5794
46 1J6W MET 0.0317 0.40256 5.71429
47 2ZE3 AKG 0.03591 0.40206 5.81818
48 1I0B PEL 0.002919 0.42349 6.0241
49 1DKQ IHP 0.02925 0.40079 6.0241
50 3FGZ BEF 0.003418 0.45493 6.25
51 3QDW A2G 0.02971 0.41019 6.29371
52 3QDT A2G GAL 0.03858 0.40457 6.29371
53 1VHW ADN 0.01435 0.41244 6.3253
54 1Z34 2FD 0.02058 0.40091 6.38298
55 1VKF CIT 0.02835 0.40025 6.38298
56 1C3X 8IG 0.002386 0.47214 6.39098
57 3LN9 FLC 0.02088 0.41599 6.47482
58 5EWK P34 0.007664 0.43587 6.5
59 1TMX BEZ 0.009868 0.4249 6.82594
60 1OG1 TAD 0.00727 0.40159 7.07965
61 1NW4 IMH 0.004106 0.43055 7.24638
62 2BOS GLA GAL GLC NBU 0.001584 0.47722 7.35294
63 2BOS GLA GAL GLC 0.003918 0.44845 7.35294
64 5TVF CGQ 0.01755 0.41215 7.38462
65 1G2O IMH 0.006718 0.41661 7.46269
66 2BOI MFU 0.03225 0.40258 7.9646
67 5CIC 51R 0.02979 0.4043 8.33333
68 1TE2 PGA 0.03288 0.40044 8.40708
69 4RL4 PPV 0.02688 0.40833 9.43396
70 3EUF BAU 0.008789 0.41493 9.45122
71 4REI 3MV 0.02299 0.4113 9.93377
72 1M26 GAL A2G 0.04557 0.40387 11.2782
73 3ESS 18N 0.02648 0.41044 11.3043
74 3P0F BAU 0.01497 0.40049 14.8148
75 4QAR ADE 0.01105 0.41022 15.4229
76 1RQL VSO 0.02489 0.40051 17.9775
77 4XMF HSM 0.02771 0.40932 21.1957
78 5K3W PLP 0.000000001975 0.71765 33.5463
79 1I2L DCS 0.0000003892 0.58949 38.29
80 3DAA PDD 0.00000000005685 0.74525 49.0975
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