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Receptor
PDB id Resolution Class Description Source Keywords
4JE5 1.91 Å EC: 2.6.1.39_2.6.1.57 CRYSTAL STRUCTURE OF THE AROMATIC AMINOTRANSFERASE ARO8, A P ALPHA-AMINOADIPATE AMINOTRANSFERASE IN SACCHAROMYCES CEREVI SACCHAROMYCES CEREVISIAE TRANSFERASE AROMATIC AMINOTRANSFERASE ALPHA-AMINOADIPATE AMINOTRANSFERASE MULTIFUNCTIONAL ENZYME PLP-DEPENDENT PYPHOSPHATE
Ref.: CRYSTAL STRUCTURE OF SACCHAROMYCES CEREVISIAE ARO8, PUTATIVE ALPHA-AMINOADIPATE AMINOTRANSFERASE. PROTEIN SCI. V. 22 1417 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PMP B:1000;
C:1000;
Valid;
Valid;
none;
none;
submit data
248.173 C8 H13 N2 O5 P Cc1c(...
PLP A:601;
Valid;
none;
submit data
247.142 C8 H10 N O6 P Cc1c(...
EPE A:602;
C:1002;
B:604;
A:603;
C:1001;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4JE5 1.91 Å EC: 2.6.1.39_2.6.1.57 CRYSTAL STRUCTURE OF THE AROMATIC AMINOTRANSFERASE ARO8, A P ALPHA-AMINOADIPATE AMINOTRANSFERASE IN SACCHAROMYCES CEREVI SACCHAROMYCES CEREVISIAE TRANSFERASE AROMATIC AMINOTRANSFERASE ALPHA-AMINOADIPATE AMINOTRANSFERASE MULTIFUNCTIONAL ENZYME PLP-DEPENDENT PYPHOSPHATE
Ref.: CRYSTAL STRUCTURE OF SACCHAROMYCES CEREVISIAE ARO8, PUTATIVE ALPHA-AMINOADIPATE AMINOTRANSFERASE. PROTEIN SCI. V. 22 1417 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4JE5 - PLP C8 H10 N O6 P Cc1c(c(c(c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4JE5 - PLP C8 H10 N O6 P Cc1c(c(c(c....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4JE5 - PLP C8 H10 N O6 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PMP; Similar ligands found: 83
No: Ligand ECFP6 Tc MDL keys Tc
1 PMP 1 1
2 PXP 0.7 0.888889
3 GT1 0.673077 0.793103
4 PLG 0.57377 0.866667
5 IN5 0.57377 0.912281
6 P1T 0.571429 0.825397
7 PLR 0.557692 0.781818
8 2BK 0.553846 0.881356
9 2BO 0.553846 0.881356
10 TLP 0.553846 0.881356
11 PDD 0.546875 0.881356
12 PP3 0.546875 0.881356
13 PDA 0.546875 0.881356
14 ILP 0.544118 0.852459
15 IK2 0.538462 0.825397
16 33P 0.538462 0.896552
17 PMH 0.530303 0.742857
18 5PA 0.530303 0.825397
19 PLS 0.530303 0.866667
20 PLP 0.527273 0.767857
21 PPD 0.522388 0.866667
22 C6P 0.522388 0.866667
23 ORX 0.521127 0.854839
24 PXM 0.52 0.735849
25 PZP 0.517857 0.836364
26 PLA 0.514706 0.8125
27 PY5 0.514706 0.8125
28 PL2 0.514286 0.84127
29 QLP 0.514286 0.815385
30 PE1 0.513889 0.854839
31 PPG 0.513514 0.825397
32 P0P 0.508772 0.8
33 HEY 0.507042 0.8125
34 PDG 0.5 0.83871
35 CBA 0.5 0.83871
36 EA5 0.5 0.828125
37 3LM 0.5 0.787879
38 7XF 0.5 0.83871
39 7TS 0.5 0.702703
40 PGU 0.5 0.83871
41 9YM 0.493151 0.868852
42 DCS 0.492958 0.712329
43 PMG 0.492958 0.787879
44 LPI 0.492958 0.776119
45 LCS 0.492958 0.675676
46 76U 0.486111 0.825397
47 PY6 0.486111 0.787879
48 PL4 0.48 0.854839
49 PSZ 0.479452 0.8
50 N5F 0.479452 0.825397
51 0JO 0.462687 0.714286
52 4LM 0.462687 0.725806
53 AN7 0.461538 0.741379
54 PXG 0.460526 0.866667
55 RW2 0.460526 0.8
56 FOO 0.454545 0.75
57 PL8 0.454545 0.732394
58 NPL 0.45 0.898305
59 FEV 0.449275 0.714286
60 KAM 0.448718 0.825397
61 RMT 0.448718 0.765625
62 1D0 0.444444 0.8
63 2B1 0.443038 0.690141
64 7B9 0.443038 0.764706
65 P3D 0.442857 0.85
66 EVM 0.442857 0.786885
67 EPC 0.439394 0.789474
68 MP5 0.438596 0.728814
69 PLP CYS 0.43662 0.836066
70 EXT 0.432836 0.79661
71 AQ3 0.426829 0.8125
72 2B6 0.426829 0.662162
73 MPM 0.414286 0.75
74 F0G 0.414286 0.762712
75 PLP 2TL 0.410959 0.85
76 KOU 0.408451 0.8
77 PLP SEP 0.405405 0.85
78 PLP BH2 0.405405 0.85
79 SEP PLP 0.405405 0.85
80 HCP 0.402778 0.741935
81 LEU PLP 0.4 0.822581
82 Z98 0.4 0.777778
83 PFM 0.4 0.770492
Ligand no: 2; Ligand: PLP; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 PLP 1 1
2 PZP 0.729167 0.843137
3 EXT 0.62069 0.8
4 AN7 0.603448 0.918367
5 EPC 0.603448 0.862745
6 FOO 0.59322 0.849057
7 PLR 0.58 0.895833
8 4LM 0.57377 0.818182
9 0JO 0.57377 0.803571
10 P3D 0.571429 0.704918
11 F0G 0.564516 0.865385
12 MPM 0.564516 0.814815
13 FEV 0.555556 0.803571
14 KOU 0.555556 0.836364
15 HCP 0.546875 0.77193
16 EVM 0.546875 0.821429
17 6DF 0.545455 0.811321
18 PXL 0.541667 0.659574
19 Z98 0.537313 0.75
20 PXP 0.537037 0.862745
21 PMP 0.527273 0.767857
22 P0P 0.527273 0.916667
23 PL6 0.522388 0.818182
24 GT1 0.517857 0.830189
25 PFM 0.514706 0.803571
26 FEJ 0.514706 0.851852
27 LLP 0.5 0.737705
28 P70 0.5 0.833333
29 PUS 0.479452 0.707692
30 PL5 0.479452 0.775862
31 MPL 0.473684 0.836364
32 PLG 0.46875 0.75
33 IN5 0.46875 0.758621
34 P89 0.466667 0.714286
35 PLP PUT 0.463768 0.672131
36 EQJ 0.460526 0.725806
37 5DK 0.460526 0.725806
38 O1G 0.454545 0.75
39 PLT 0.439024 0.762712
40 X04 0.431034 0.851852
41 PDD 0.426471 0.762712
42 PP3 0.426471 0.762712
43 PDA 0.426471 0.762712
44 P1T 0.426471 0.714286
45 33P 0.42029 0.745763
46 IK2 0.42029 0.714286
47 TLP 0.414286 0.793103
48 2BK 0.414286 0.793103
49 PLS 0.414286 0.779661
50 2BO 0.414286 0.793103
51 5PA 0.414286 0.714286
52 PMH 0.414286 0.619718
53 9TD 0.413793 0.671642
54 PLP 999 0.410959 0.796296
55 PPD 0.408451 0.75
56 C6P 0.408451 0.75
57 QLP 0.405405 0.681818
58 MP5 0.403509 0.666667
59 PLA 0.402778 0.703125
60 PY5 0.402778 0.703125
61 HEY 0.4 0.703125
62 PLP PHE 0.4 0.732143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4JE5; Ligand: PMP; Similar sites found with APoc: 125
This union binding pocket(no: 1) in the query (biounit: 4je5.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2HOX P1T 1.17096
2 5GVL PLG 1.35747
3 5GVL GI8 1.35747
4 4ZAH T5K 1.51515
5 1VDC FAD 1.8018
6 2WK9 PLP 2.05656
7 2WK9 PLG 2.05656
8 1ZM1 BGC BGC BGC 2.07469
9 2J5V PCA 2.17984
10 1VQW FAD 2.18818
11 6DND PLP 2.18978
12 1JS3 PLP 142 2.26337
13 1TOI HCI 2.27273
14 4FL0 PLP 2.41228
15 4E3Q PMP 2.537
16 4WXG 2BO 2.57009
17 2XBN PMP 2.58449
18 2PO3 T4K 2.59434
19 1E5F PLP 2.72277
20 2P3V SRT 2.73438
21 2FYF PLP 2.76382
22 1ELU PDA 2.82051
23 1ELU CSS 2.82051
24 5U23 TQP 2.87958
25 5W71 9YM 2.95455
26 5W71 PLP 2.95455
27 4R5Z SIN 2.99728
28 4R5Z PMP 2.99728
29 2NNQ T4B 3.05344
30 5W70 9YM 3.14607
31 2OVW CBI 3.16302
32 1MDZ PLP 3.30789
33 1MDZ DCS 3.30789
34 3NUB UD0 3.34262
35 5W19 9TD 3.42612
36 5HJQ I3P 3.45745
37 3FRK TQP 3.48525
38 3PPQ CHT 3.53698
39 2Z9V PXM 3.57143
40 4ZOH FAD 3.59712
41 1FFU FAD 3.68098
42 5X30 7XF 3.76884
43 5X2Z 3LM 3.76884
44 5X30 4LM 3.76884
45 4IY7 KOU 3.77834
46 4IY7 0JO 3.77834
47 4IYO 0JO 3.77834
48 3R6U CHT 3.87324
49 1DJ9 KAM 3.90625
50 6CZY PMP 4.14365
51 4E1O PLP PVH 4.158
52 3ZRR PXG 4.16667
53 3PD6 PMP 4.2394
54 3PDB PMP 4.2394
55 2XVE FAD 4.31034
56 3CQ5 PMP 4.33604
57 1M7Y PPG 4.36782
58 3EI9 PL6 4.39815
59 1OXO IK2 4.48878
60 4RKC PMP 4.77387
61 1B63 ANP 4.8048
62 1PMO PLR 4.93562
63 4ZOA IFM 4.97018
64 4AZJ SEP PLP 5
65 1DFO PLG 5.03597
66 2FNU PMP UD1 5.06667
67 5K8B PDG 5.21092
68 6C92 EQJ 5.31915
69 6C8T EQJ 5.31915
70 6C9B EGV 5.31915
71 2B1Q TRE 5.32787
72 1N5S ADL 5.35714
73 5ZM4 9FU 5.55556
74 2AY3 MPP 5.58376
75 6CD1 PLG 5.71429
76 3QRC SCR 5.73248
77 1YP0 PEF 5.85774
78 4BMX ADE 5.9761
79 4WVW SLT 6.25
80 1LW4 PLP 6.34006
81 1LW4 TLP 6.34006
82 1GEX PLP HSA 6.46067
83 1FC4 AKB PLP 6.48379
84 4LNL PLG 6.60661
85 4LNL 2BK 6.60661
86 4LNL 2BO 6.60661
87 2TPL HPP 7.01754
88 6ECG PM9 7.03297
89 1AJS PLA 7.03884
90 4K55 H6P 7.25806
91 6EWR PMP 7.25995
92 2OGA PGU 7.76942
93 5LE1 6UW 8.64662
94 1CL2 PPG 9.11392
95 4HVK PMP 9.1623
96 3WGC PLG 9.97067
97 3ZW2 GAL FUC 10.3448
98 1LC8 33P 10.989
99 5IWQ PLP 11.0599
100 5VEQ PMP 11.1922
101 5TXR PLP 11.2016
102 1O69 X04 12.1827
103 2BS5 BGC GAL FUC 12.2222
104 1C7O PPG 13.0326
105 1B9I PXG 13.1443
106 2X5D PLP 14.5631
107 5M3Z PY6 14.5729
108 5M3Z PLP 14.5729
109 5M3Z NLE 14.5729
110 1UU1 PMP HSA 16.4179
111 2X5F PLP 16.9767
112 3BWN PMP PHE 18.9258
113 3BWN PMP 18.9258
114 4M2K PLP 19.2118
115 1U08 PLP 22.5389
116 5T4J PLP ABU 22.7397
117 4K2M O1G 23.9278
118 6C3C EJ1 25.1816
119 2R5C C6P 26.1072
120 2R5E QLP 26.1072
121 1XI9 PLP 27.0936
122 1GCK ASP PLP 36.3636
123 1GDE GLU PLP 36.7609
124 2ZC0 PMP 44.9631
125 2ZYJ PGU 47.8589
Pocket No.: 2; Query (leader) PDB : 4JE5; Ligand: PLP; Similar sites found with APoc: 126
This union binding pocket(no: 2) in the query (biounit: 4je5.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2HOX P1T 1.17096
2 5GVL PLG 1.35747
3 5GVL GI8 1.35747
4 4ZAH T5K 1.51515
5 2WK9 PLP 2.05656
6 2WK9 PLG 2.05656
7 1ZM1 BGC BGC BGC 2.07469
8 6DND PLP 2.18978
9 1JS3 PLP 142 2.26337
10 1TOI HCI 2.27273
11 4FL0 PLP 2.41228
12 4E3Q PMP 2.537
13 4WXG 2BO 2.57009
14 2XBN PMP 2.58449
15 2PO3 T4K 2.59434
16 5MUJ RAM ARA RAM 8OQ RAM GAL XXM 8PK 2.62467
17 1E5F PLP 2.72277
18 2P3V SRT 2.73438
19 2FYF PLP 2.76382
20 1ELU CSS 2.82051
21 1ELU PDA 2.82051
22 5U23 TQP 2.87958
23 5W71 9YM 2.95455
24 5W71 PLP 2.95455
25 4R5Z PMP 2.99728
26 4R5Z SIN 2.99728
27 6GAS FAD 3.02115
28 2NNQ T4B 3.05344
29 5W70 9YM 3.14607
30 2OVW CBI 3.16302
31 1U0A BGC BGC BGC BGC 3.27103
32 1MDZ DCS 3.30789
33 1MDZ PLP 3.30789
34 3NUB UD0 3.34262
35 5W19 9TD 3.42612
36 3FRK TQP 3.48525
37 3PPQ CHT 3.53698
38 2Z9V PXM 3.57143
39 4ZOH FAD 3.59712
40 5O4J SAH 3.64964
41 5O4J 9KH 3.64964
42 5X2Z 3LM 3.76884
43 5X30 4LM 3.76884
44 5X30 7XF 3.76884
45 4IY7 KOU 3.77834
46 4IY7 0JO 3.77834
47 4IYO 0JO 3.77834
48 1DJ9 KAM 3.90625
49 4WAS COO 4.12088
50 6CZY PMP 4.14365
51 4E1O PLP PVH 4.158
52 3ZRR PXG 4.16667
53 3B8I OXL 4.18118
54 3PD6 PMP 4.2394
55 3PDB PMP 4.2394
56 2XVE FAD 4.31034
57 3CQ5 PMP 4.33604
58 1M7Y PPG 4.36782
59 3EI9 PL6 4.39815
60 1OXO IK2 4.48878
61 4RKC PMP 4.77387
62 1B63 ANP 4.8048
63 1PMO PLR 4.93562
64 4ZOA IFM 4.97018
65 4AZJ SEP PLP 5
66 1DFO PLG 5.03597
67 2FNU PMP UD1 5.06667
68 5K8B PDG 5.21092
69 6C92 EQJ 5.31915
70 6C8T EQJ 5.31915
71 6C9B EGV 5.31915
72 2B1Q TRE 5.32787
73 1N5S ADL 5.35714
74 1T3Q FAD 5.55556
75 5ZM4 9FU 5.55556
76 6CD1 PLG 5.71429
77 6CD1 PLS 5.71429
78 3QRC SCR 5.73248
79 1YP0 PEF 5.85774
80 4WVW SLT 6.25
81 1LW4 TLP 6.34006
82 1LW4 PLP 6.34006
83 1GEX PLP HSA 6.46067
84 1FC4 AKB PLP 6.48379
85 4LNL 2BK 6.60661
86 4LNL 2BO 6.60661
87 4LNL PLG 6.60661
88 5YAK FMN 6.81818
89 2TPL HPP 7.01754
90 6ECG PM9 7.03297
91 1AJS PLA 7.03884
92 6EWR PMP 7.25995
93 2OGA PGU 7.76942
94 5LE1 6UW 8.64662
95 1CL2 PPG 9.11392
96 4HVK PMP 9.1623
97 3WGC PLG 9.97067
98 3ZW2 GAL FUC 10.3448
99 1LC8 33P 10.989
100 5IWQ PLP 11.0599
101 5VEQ PMP 11.1922
102 5TXR PLP 11.2016
103 1O69 X04 12.1827
104 2BS5 BGC GAL FUC 12.2222
105 1C7O PPG 13.0326
106 1B9I PXG 13.1443
107 2X5D PLP 14.5631
108 5M3Z NLE 14.5729
109 5M3Z PY6 14.5729
110 5M3Z PLP 14.5729
111 1UU1 PMP HSA 16.4179
112 2X5F PLP 16.9767
113 3BWN PMP 18.9258
114 3BWN PMP PHE 18.9258
115 4M2K PLP 19.2118
116 1U08 PLP 22.5389
117 5T4J PLP ABU 22.7397
118 4K2M O1G 23.9278
119 6C3C EJ1 25.1816
120 2R5C C6P 26.1072
121 2R5E QLP 26.1072
122 1XI9 PLP 27.0936
123 1GCK ASP PLP 36.3636
124 1GDE GLU PLP 36.7609
125 2ZC0 PMP 44.9631
126 2ZYJ PGU 47.8589
Pocket No.: 3; Query (leader) PDB : 4JE5; Ligand: PMP; Similar sites found with APoc: 10
This union binding pocket(no: 3) in the query (biounit: 4je5.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 3DR4 G4M 1.27877
2 6AMI TRP 1.76768
3 4AUT FAD 2.5641
4 5MUJ RAM ARA RAM 8OQ RAM GAL XXM 8PK 2.62467
5 3KFC 61X 3.16206
6 1S16 ANP 3.58974
7 3B8I OXL 4.18118
8 1PVN MZP 5.85106
9 3B8X G4M 13.5897
10 2HSA FMN 15.1741
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