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: 78
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 2BO 0.553846 0.881356
9 TLP 0.553846 0.881356
10 2BK 0.553846 0.881356
11 PP3 0.546875 0.881356
12 PDA 0.546875 0.881356
13 PDD 0.546875 0.881356
14 ILP 0.544118 0.852459
15 33P 0.538462 0.896552
16 IK2 0.538462 0.825397
17 5PA 0.530303 0.825397
18 PLS 0.530303 0.866667
19 PMH 0.530303 0.742857
20 PLP 0.527273 0.767857
21 C6P 0.522388 0.866667
22 PPD 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 CBA 0.5 0.83871
35 PGU 0.5 0.83871
36 7TS 0.5 0.702703
37 EA5 0.5 0.828125
38 3LM 0.5 0.787879
39 PDG 0.5 0.83871
40 7XF 0.5 0.83871
41 9YM 0.493151 0.868852
42 LCS 0.492958 0.675676
43 PMG 0.492958 0.787879
44 DCS 0.492958 0.712329
45 76U 0.486111 0.825397
46 PY6 0.486111 0.787879
47 PL4 0.48 0.854839
48 PSZ 0.479452 0.8
49 N5F 0.479452 0.825397
50 4LM 0.462687 0.725806
51 0JO 0.462687 0.714286
52 AN7 0.461538 0.741379
53 PXG 0.460526 0.866667
54 RW2 0.460526 0.8
55 FOO 0.454545 0.75
56 PL8 0.454545 0.732394
57 GLY PLP 0.454545 0.779661
58 NPL 0.45 0.898305
59 KAM 0.448718 0.825397
60 1D0 0.444444 0.8
61 7B9 0.443038 0.764706
62 2B1 0.443038 0.690141
63 P3D 0.442857 0.85
64 PLP SER 0.441176 0.779661
65 EPC 0.439394 0.789474
66 MP5 0.438596 0.728814
67 EXT 0.432836 0.79661
68 PLP PMP 0.432836 0.770492
69 AQ3 0.426829 0.8125
70 2B6 0.426829 0.662162
71 PLP ALO 0.422535 0.833333
72 MPM 0.414286 0.75
73 KOU 0.408451 0.8
74 SER PLP 0.402778 0.813559
75 HCP 0.402778 0.741935
76 PLP 2TL 0.402778 0.79661
77 Z98 0.4 0.777778
78 PFM 0.4 0.770492
Ligand no: 2; Ligand: PLP; Similar ligands found: 55
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 MPM 0.564516 0.814815
12 KOU 0.555556 0.836364
13 HCP 0.546875 0.77193
14 6DF 0.545455 0.811321
15 PXL 0.541667 0.659574
16 Z98 0.537313 0.75
17 PXP 0.537037 0.862745
18 PMP 0.527273 0.767857
19 P0P 0.527273 0.916667
20 PL6 0.522388 0.818182
21 GT1 0.517857 0.830189
22 PFM 0.514706 0.803571
23 LLP 0.5 0.737705
24 PL5 0.479452 0.775862
25 PUS 0.479452 0.707692
26 MPL 0.473684 0.836364
27 PLG 0.46875 0.75
28 IN5 0.46875 0.758621
29 P89 0.466667 0.714286
30 PLP PUT 0.463768 0.684211
31 5DK 0.460526 0.725806
32 O1G 0.454545 0.75
33 PLP ABU 0.450704 0.706897
34 PLT 0.439024 0.762712
35 X04 0.431034 0.851852
36 PP3 0.426471 0.762712
37 P1T 0.426471 0.714286
38 PDD 0.426471 0.762712
39 PDA 0.426471 0.762712
40 IK2 0.42029 0.714286
41 33P 0.42029 0.745763
42 2BO 0.414286 0.793103
43 PLS 0.414286 0.779661
44 PMH 0.414286 0.619718
45 5PA 0.414286 0.714286
46 TLP 0.414286 0.793103
47 2BK 0.414286 0.793103
48 C6P 0.408451 0.75
49 PPD 0.408451 0.75
50 QLP 0.405405 0.681818
51 MP5 0.403509 0.666667
52 PY5 0.402778 0.703125
53 PLA 0.402778 0.703125
54 HEY 0.4 0.703125
55 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: 87
This union binding pocket(no: 1) in the query (biounit: 4je5.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2HOX P1T 0.0000002935 0.63032 1.17096
2 5GVL GI8 0.03684 0.40744 1.35747
3 5GVL PLG 0.03684 0.40744 1.35747
4 2WK9 PLP 0.004259 0.44589 2.05656
5 2WK9 PLG 0.005192 0.4441 2.05656
6 1ZM1 BGC BGC BGC 0.001836 0.44307 2.07469
7 1JS3 PLP 142 0.008266 0.41587 2.26337
8 1TOI HCI 0.002266 0.48807 2.27273
9 4FL0 PLP 0.000000002382 0.71469 2.41228
10 2XBN PMP 0.006368 0.43149 2.58449
11 2PO3 T4K 0.01183 0.42815 2.59434
12 1E5F PLP 0.002446 0.43713 2.72277
13 2FYF PLP 0.001308 0.43668 2.76382
14 1ELU PDA 0.001514 0.45145 2.82051
15 1ELU CSS 0.006665 0.42405 2.82051
16 5U23 TQP 0.008244 0.43265 2.87958
17 5W71 9YM 0.007774 0.44381 2.95455
18 5W71 PLP 0.003403 0.43245 2.95455
19 4R5Z PMP 0.0000001083 0.52942 2.99728
20 4R5Z SIN 0.0000001921 0.47864 2.99728
21 5W70 9YM 0.003923 0.43344 3.14607
22 1MDZ PLP 0.008032 0.43444 3.30789
23 1MDZ DCS 0.008472 0.43444 3.30789
24 5HJQ I3P 0.02217 0.40236 3.45745
25 3FRK TQP 0.01213 0.42412 3.48525
26 5X2Z 3LM 0.01184 0.41806 3.76884
27 5X30 7XF 0.002507 0.40257 3.76884
28 4IY7 KOU 0.009218 0.41542 3.77834
29 4IY7 0JO 0.01017 0.41335 3.77834
30 4IYO 0JO 0.01093 0.41182 3.77834
31 1DJ9 KAM 0.001587 0.44609 3.90625
32 4E1O PLP PVH 0.009141 0.41902 4.158
33 3ZRR PXG 0.001839 0.44941 4.16667
34 3PD6 PMP 0.0000001673 0.62394 4.2394
35 3PDB PMP 0.0000002509 0.61971 4.2394
36 3PD6 KYN 0.001586 0.41328 4.2394
37 2XVE FAD 0.0414 0.4186 4.31034
38 3CQ5 PMP 0.00000007184 0.61537 4.33604
39 1M7Y PPG 0.0000005538 0.64185 4.36782
40 3EI9 PL6 0.000000004328 0.55534 4.39815
41 4RKC PMP 0.0000001476 0.59483 4.77387
42 1B63 ANP 0.01574 0.4074 4.8048
43 1PMO PLR 0.005247 0.41679 4.93562
44 4AZJ SEP PLP 0.002062 0.44891 5
45 1DFO PLG 0.01029 0.41309 5.03597
46 2FNU PMP UD1 0.02712 0.41159 5.06667
47 5K8B PDG 0.01259 0.41219 5.21092
48 5DJ3 5DK 0.0002635 0.48805 5.31915
49 1N5S ADL 0.002567 0.43614 5.35714
50 1YP0 PEF 0.01811 0.40439 5.85774
51 4BMX ADE 0.017 0.4007 5.9761
52 4WVW SLT 0.01239 0.40521 6.25
53 1LW4 PLP 0.006774 0.41603 6.34006
54 1LW4 TLP 0.008319 0.41574 6.34006
55 1GEX PLP HSA 0.0000003452 0.64323 6.46067
56 1FC4 AKB PLP 0.00177 0.44819 6.48379
57 4LNL PLG 0.004791 0.42099 6.60661
58 4LNL 2BO 0.00635 0.41737 6.60661
59 2TPL HPP 0.01541 0.41235 7.01754
60 1AJS PLA 0.0000001996 0.64994 7.03884
61 2OGA PGU 0.004352 0.43309 7.76942
62 5LE1 6UW 0.01648 0.4063 8.64662
63 1CL2 PPG 0.0155 0.40442 9.11392
64 4HVK PMP 0.003749 0.41625 9.1623
65 3WGC PLG 0.004896 0.42276 9.97067
66 3ZW2 GAL FUC 0.009086 0.40555 10.3448
67 1LC8 33P 0.00000459 0.5896 10.989
68 5IWQ PLP 0.0000006479 0.58207 11.0599
69 3E2Y PMP 0.000001401 0.58464 11.2195
70 1C7O PPG 0.00003743 0.53136 13.0326
71 1B9I PXG 0.01477 0.41033 13.1443
72 3B1E P1T 0.00001603 0.5381 14.2857
73 2X5D PLP 0.000000002671 0.65177 14.5631
74 1UU1 PMP HSA 0.00000004245 0.67715 16.4179
75 2X5F PLP 0.00000001622 0.67117 16.9767
76 3BWN PMP PHE 0.0000003617 0.63184 18.9258
77 3BWN PMP 0.0000001497 0.63025 18.9258
78 4M2K PLP 0.000003668 0.55183 19.2118
79 1U08 PLP 0.00000274 0.56734 22.5389
80 4K2M O1G 0.01669 0.40614 23.9278
81 2R5C C6P 0.00000191 0.59395 26.1072
82 2R5E QLP 0.000003554 0.58089 26.1072
83 1XI9 PLP 0.0000001271 0.61828 27.0936
84 1GCK ASP PLP 0.000001059 0.60636 36.3636
85 1GDE GLU PLP 0.0000005703 0.61642 36.7609
86 2ZC0 PMP 0.0000000001293 0.78786 44.9631
87 2ZYJ PGU 0.0000000006057 0.78292 47.8589
Pocket No.: 2; Query (leader) PDB : 4JE5; Ligand: PLP; Similar sites found: 88
This union binding pocket(no: 2) in the query (biounit: 4je5.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2HOX P1T 0.0000003013 0.62977 1.17096
2 5GVL GI8 0.02984 0.41227 1.35747
3 5GVL PLG 0.02984 0.41227 1.35747
4 2WK9 PLP 0.004232 0.44603 2.05656
5 2WK9 PLG 0.005049 0.44472 2.05656
6 1ZM1 BGC BGC BGC 0.002498 0.4367 2.07469
7 1JS3 PLP 142 0.00844 0.41543 2.26337
8 1TOI HCI 0.002104 0.48982 2.27273
9 4FL0 PLP 0.000000002956 0.71028 2.41228
10 2XBN PMP 0.005927 0.43304 2.58449
11 2PO3 T4K 0.01199 0.42784 2.59434
12 1E5F PLP 0.002312 0.4383 2.72277
13 2FYF PLP 0.001361 0.4357 2.76382
14 1ELU PDA 0.001411 0.45293 2.82051
15 1ELU CSS 0.006407 0.42489 2.82051
16 5U23 TQP 0.007969 0.43339 2.87958
17 5W71 9YM 0.006661 0.44732 2.95455
18 5W71 PLP 0.003195 0.43376 2.95455
19 4R5Z PMP 0.0000001174 0.52815 2.99728
20 4R5Z SIN 0.0000002197 0.47746 2.99728
21 5W70 9YM 0.003712 0.43461 3.14607
22 1U0A BGC BGC BGC BGC 0.01449 0.40023 3.27103
23 1MDZ DCS 0.007914 0.43596 3.30789
24 1MDZ PLP 0.007501 0.43596 3.30789
25 3FRK TQP 0.0144 0.42032 3.48525
26 5X2Z 3LM 0.01026 0.42117 3.76884
27 5X30 7XF 0.002493 0.40345 3.76884
28 4IY7 KOU 0.009331 0.41516 3.77834
29 4IY7 0JO 0.009728 0.41428 3.77834
30 4IYO 0JO 0.0105 0.41266 3.77834
31 1DJ9 KAM 0.001681 0.44489 3.90625
32 4WAS COO 0.04408 0.40055 4.12088
33 4E1O PLP PVH 0.008546 0.42046 4.158
34 3ZRR PXG 0.001934 0.44834 4.16667
35 3PD6 PMP 0.0000001745 0.62309 4.2394
36 3PDB PMP 0.0000002708 0.61816 4.2394
37 3PD6 KYN 0.001513 0.41388 4.2394
38 2XVE FAD 0.03657 0.42157 4.31034
39 3CQ5 PMP 0.00000008924 0.61302 4.33604
40 1M7Y PPG 0.0000006072 0.63983 4.36782
41 3EI9 PL6 0.000000005773 0.55154 4.39815
42 4RKC PMP 0.0000001836 0.59098 4.77387
43 1B63 ANP 0.01768 0.40492 4.8048
44 1PMO PLR 0.006297 0.41306 4.93562
45 4AZJ SEP PLP 0.001775 0.45209 5
46 1DFO PLG 0.008395 0.41739 5.03597
47 2FNU PMP UD1 0.03322 0.40699 5.06667
48 5K8B PDG 0.01234 0.41261 5.21092
49 5DJ3 5DK 0.0002697 0.48756 5.31915
50 1N5S ADL 0.002343 0.43803 5.35714
51 1T3Q FAD 0.02328 0.41603 5.55556
52 1YP0 PEF 0.01903 0.40333 5.85774
53 4WVW SLT 0.01534 0.40086 6.25
54 1LW4 PLP 0.006559 0.4167 6.34006
55 1LW4 TLP 0.007946 0.4167 6.34006
56 1GEX PLP HSA 0.0000003767 0.64135 6.46067
57 1FC4 AKB PLP 0.002124 0.44437 6.48379
58 4LNL PLG 0.004974 0.42022 6.60661
59 4LNL 2BO 0.005879 0.41897 6.60661
60 2TPL HPP 0.01572 0.41191 7.01754
61 1AJS PLA 0.0000002085 0.649 7.03884
62 2OGA PGU 0.004405 0.43283 7.76942
63 5LE1 6UW 0.01446 0.40989 8.64662
64 1CL2 PPG 0.01531 0.40468 9.11392
65 4HVK PMP 0.004132 0.41443 9.1623
66 3WGC PLG 0.005189 0.42156 9.97067
67 3ZW2 GAL FUC 0.009861 0.40387 10.3448
68 1LC8 33P 0.000005293 0.58651 10.989
69 5IWQ PLP 0.0000005739 0.58425 11.0599
70 3E2Y PMP 0.000001488 0.58342 11.2195
71 1C7O PPG 0.0000475 0.52635 13.0326
72 1B9I PXG 0.02047 0.4033 13.1443
73 3B1E P1T 0.00001912 0.53448 14.2857
74 2X5D PLP 0.000000002648 0.6516 14.5631
75 1UU1 PMP HSA 0.00000004423 0.67628 16.4179
76 2X5F PLP 0.00000001696 0.67027 16.9767
77 3BWN PMP PHE 0.0000004532 0.62707 18.9258
78 3BWN PMP 0.000000185 0.62593 18.9258
79 4M2K PLP 0.000004875 0.54643 19.2118
80 1U08 PLP 0.000002912 0.56611 22.5389
81 4K2M O1G 0.01508 0.40832 23.9278
82 2R5C C6P 0.000002265 0.59036 26.1072
83 2R5E QLP 0.000003936 0.57874 26.1072
84 1XI9 PLP 0.0000001559 0.61442 27.0936
85 1GCK ASP PLP 0.000001283 0.60233 36.3636
86 1GDE GLU PLP 0.0000007211 0.61151 36.7609
87 2ZC0 PMP 0.0000000001893 0.77993 44.9631
88 2ZYJ PGU 0.0000000007275 0.77895 47.8589
Pocket No.: 3; Query (leader) PDB : 4JE5; Ligand: PMP; Similar sites found: 8
This union binding pocket(no: 3) in the query (biounit: 4je5.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3DR4 G4M 0.03534 0.40748 1.27877
2 4AUT FAD 0.04531 0.40178 2.5641
3 3KFC 61X 0.02673 0.40542 3.16206
4 1S16 ANP 0.02538 0.40149 3.58974
5 2AY3 MPP 0.0005888 0.46409 5.58376
6 1PVN MZP 0.03513 0.40853 5.85106
7 3B8X G4M 0.03942 0.40111 13.5897
8 2HSA FMN 0.03007 0.40161 15.1741
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