Receptor
PDB id Resolution Class Description Source Keywords
3PDB 2.4 Å EC: 2.6.1.1 CRYSTAL STRUCTURE OF MOUSE MITOCHONDRIAL ASPARTATE AMINOTRAN COMPLEX WITH OXALOACETIC ACID MUS MUSCULUS ALPHA & BETA PROTEIN AMINOTRANSFERASE PLP-BINDING MITOCHOTRANSFERASE
Ref.: BIOCHEMICAL AND STRUCTURAL CHARACTERIZATION OF MOUS MITOCHONDRIAL ASPARTATE AMINOTRANSFERASE, A NEWLY I KYNURENINE AMINOTRANSFERASE-IV. BIOSCI.REP. V. 31 323 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BME A:1;
B:431;
B:433;
C:1;
C:431;
D:1;
D:431;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
78.133 C2 H6 O S C(CS)...
GOL A:431;
A:432;
C:432;
D:433;
D:434;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
OAA B:1;
Valid;
none;
submit data
131.064 C4 H3 O5 C(C(=...
PMP B:432;
D:432;
Valid;
Valid;
none;
none;
submit data
248.173 C8 H13 N2 O5 P Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3PDB 2.4 Å EC: 2.6.1.1 CRYSTAL STRUCTURE OF MOUSE MITOCHONDRIAL ASPARTATE AMINOTRAN COMPLEX WITH OXALOACETIC ACID MUS MUSCULUS ALPHA & BETA PROTEIN AMINOTRANSFERASE PLP-BINDING MITOCHOTRANSFERASE
Ref.: BIOCHEMICAL AND STRUCTURAL CHARACTERIZATION OF MOUS MITOCHONDRIAL ASPARTATE AMINOTRANSFERASE, A NEWLY I KYNURENINE AMINOTRANSFERASE-IV. BIOSCI.REP. V. 31 323 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3PDB - OAA C4 H3 O5 C(C(=O)C(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3PDB - OAA C4 H3 O5 C(C(=O)C(=....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3PDB - OAA C4 H3 O5 C(C(=O)C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OAA; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 OAA 1 1
2 MLI 0.5 0.666667
3 3PY 0.428571 0.681818
4 2KT 0.409091 0.684211
Ligand no: 2; 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3PDB; Ligand: OAA; Similar sites found: 15
This union binding pocket(no: 1) in the query (biounit: 3pdb.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ICR FAD 0.03798 0.41126 1.49626
2 3ICS FAD 0.04757 0.40506 1.49626
3 3HQP FDP 0.02549 0.40515 2.49377
4 2DKH FAD 0.03894 0.40889 2.74314
5 3BWN PMP PHE 0.007978 0.42296 2.8133
6 1WPQ NAD 0.01506 0.42301 4.01146
7 1WK9 TSB 0.005836 0.42858 4.10959
8 3NTD FAD 0.04966 0.40637 4.2394
9 2R5C C6P 0.01363 0.4036 5.73566
10 2R5E QLP 0.01492 0.40115 5.73566
11 3FVU IAC 0.00009316 0.48883 6.23441
12 2ZYJ PGU 0.01639 0.41013 11.0831
13 5DJ3 5DK 0.02665 0.40607 15.4255
14 1GDE GLU PLP 0.0006789 0.47331 22.6221
15 1V2F HCI 0.001865 0.42479 25.4593
Pocket No.: 2; Query (leader) PDB : 3PDB; Ligand: PMP; Similar sites found: 97
This union binding pocket(no: 2) in the query (biounit: 3pdb.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1B9I PXG 0.0001641 0.5004 1.28866
2 5KGS 6SR 0.009851 0.4371 1.49626
3 5EOO CIT 0.0175 0.40241 1.50943
4 4IYO 0JO 0.0006925 0.4645 1.51134
5 4IY7 0JO 0.0006974 0.42042 1.51134
6 4IY7 KOU 0.000713 0.42034 1.51134
7 1CL2 PPG 0.006916 0.4172 1.51899
8 4B98 PXG 0.007384 0.41204 1.99501
9 4WXG 2BO 0.0002388 0.41674 2.24439
10 2Z9V PXM 0.004865 0.42817 2.29592
11 2Q1A 2KT 0.01139 0.41284 2.38908
12 1DFO PLG 0.0001968 0.49034 2.49377
13 4BA5 PXG 0.0007261 0.43661 2.49377
14 2TPL HPP 0.0001311 0.41463 2.49377
15 5W70 9YM 0.00004598 0.46039 2.74314
16 4ADC PLP 0.002994 0.42354 2.74314
17 1FC4 AKB PLP 0.0008992 0.41478 2.74314
18 3BWN PMP PHE 0.0000008522 0.60484 2.8133
19 3BWN PMP 0.0000004165 0.60014 2.8133
20 2WK9 PLG 0.0008298 0.47921 2.82776
21 2WK9 PLP 0.0008938 0.47478 2.82776
22 2FNU PMP UD1 0.00008438 0.53431 2.93333
23 3FRK TQP 0.0001557 0.51373 2.94906
24 4E3Q PMP 0.000514 0.46421 2.99252
25 4E1O PLP PVH 0.001055 0.40104 2.99252
26 2FYF PLP 0.001382 0.44948 3.01508
27 3CQ5 PMP 0.0000002445 0.58083 3.25203
28 1DJ9 KAM 0.00008119 0.47595 3.38542
29 5K8B PDG 0.00005992 0.51927 3.49127
30 3VP6 HLD 0.004001 0.4354 3.49127
31 3BEO UDP 0.01065 0.40257 3.73333
32 2XBN PMP 0.0004273 0.48406 3.74065
33 2R2N PMP 0.000000003771 0.69369 3.99003
34 2R2N KYN 0.0000000598 0.47637 3.99003
35 1JS3 PLP 142 0.0004167 0.42949 3.99003
36 1VJO PLP 0.003615 0.40729 4.07125
37 4JE5 PMP 0.0000002509 0.61971 4.2394
38 4JE5 PLP 0.0000002708 0.61816 4.2394
39 4K2M O1G 0.00003404 0.45206 4.2394
40 3WGC PLG 0.00008821 0.49933 4.39883
41 5U23 TQP 0.0001311 0.51742 4.45026
42 5GVL PLG 0.001169 0.4804 4.48878
43 5GVL GI8 0.001169 0.4804 4.48878
44 1E5F PLP 0.0003102 0.45521 4.48878
45 3NUB UD0 0.00002724 0.40783 4.73538
46 2OGA PGU 0.0002409 0.48834 5.01253
47 3E2Y PMP 0.0000001604 0.61911 5.23691
48 1MLY ACZ PLP 0.007875 0.41629 5.23691
49 4ZAH T5K 0.0000352 0.42003 5.55556
50 3B1E P1T 0.00005049 0.50774 5.61225
51 2R5C C6P 0.0000001735 0.63474 5.73566
52 2R5E QLP 0.0000001957 0.63226 5.73566
53 4HVK PMP 0.0005601 0.44266 5.75916
54 4LNL PLG 0.00007407 0.50007 6.00601
55 4LNL 2BO 0.00009595 0.49763 6.00601
56 5X2Z 3LM 0.001011 0.46593 6.03015
57 5X30 7XF 0.0002577 0.44588 6.03015
58 5X30 4LM 0.001276 0.42216 6.03015
59 1WYV PLP AOA 0.0003793 0.47234 6.23441
60 1PMO PLR 0.0004205 0.46259 6.48379
61 3BS8 PMP 0.003411 0.42094 6.98254
62 1C7O PPG 0.0009205 0.41349 7.01754
63 4XW2 SIM 0.03116 0.40023 7.07071
64 2HOX P1T 0.00000006157 0.5793 7.23192
65 4M2K PLP 0.000002012 0.55086 7.23192
66 4IEE AGS 0.01136 0.40527 7.23192
67 1ELU PDA 0.0003388 0.43951 7.73067
68 1ELU CSS 0.001516 0.40294 7.73067
69 5W71 9YM 0.0002322 0.5172 7.98005
70 5W71 PLP 0.00004272 0.51666 7.98005
71 3FQ8 PMP 0.0009515 0.46374 8.4788
72 3ZRR PXG 0.0005432 0.42594 8.59375
73 1K4M CIT 0.0284 0.40379 8.92019
74 1LW4 PLP 0.0002708 0.47671 8.93372
75 1LW4 TLP 0.0003479 0.47642 8.93372
76 4FL0 PLP 0.0000002527 0.61007 8.97756
77 4UOX PLP 0.001672 0.43513 9.22693
78 4UHO PLP 0.003173 0.43739 9.47631
79 1ZC9 PMP 0.003984 0.42662 10.7232
80 3EI9 PL6 0.0000001234 0.528 10.9726
81 2ZYJ PGU 0.00000007419 0.66875 11.0831
82 2W68 SIA GAL BGC 0.0105 0.40751 11.2821
83 1LC8 33P 0.0000002546 0.4874 11.8132
84 4R5Z PMP 0.0000006909 0.5126 13.079
85 4R5Z SIN 0.000002212 0.45579 13.079
86 5DJ3 5DK 0.00007862 0.50678 15.4255
87 1M7Y PPG 0.000001798 0.60757 17.9551
88 4ZM4 PLP 0.0009032 0.43951 18.9526
89 2ZC0 PMP 0.000000001151 0.65906 19.202
90 1GEX PLP HSA 0.000001939 0.46795 20.5056
91 1GDE GLU PLP 0.0000005077 0.60971 22.6221
92 2X5F PLP 0.00000000009897 0.77956 22.6933
93 1U08 PLP 0.00000006459 0.62583 24.6114
94 1UU1 PMP HSA 0.0000001192 0.54486 27.7612
95 2X5D PLP 0.00000008536 0.57445 28.1796
96 1XI9 PLP 0.0000006122 0.61115 29.4264
97 4JH6 FCN 0.008238 0.41203 39.8551
Pocket No.: 3; Query (leader) PDB : 3PDB; Ligand: PMP; Similar sites found: 7
This union binding pocket(no: 3) in the query (biounit: 3pdb.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4OKS 2T9 0.01106 0.40583 0.997506
2 5UAO FAD 0.02605 0.41083 1.47874
3 2HHP FLC 0.0207 0.40948 3.2419
4 4ZSY RW2 0.001046 0.40606 4.48878
5 3A8U PLP 0.002085 0.40444 5.23691
6 4U0S ADP 0.01026 0.40121 6.10465
7 3IU9 T07 0.02787 0.40838 6.59722
Feedback