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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 8 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: 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3PDB; Ligand: OAA; Similar sites found with APoc: 40
This union binding pocket(no: 1) in the query (biounit: 3pdb.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 3ICR FAD 1.49626
2 3ICS FAD 1.49626
3 4ZKD GDP 1.49626
4 5JM8 ATP 1.74564
5 6A8H AHR AHR AHR 2.49221
6 3HQP FDP 2.49377
7 2Z9C DTC 2.5
8 2Z9C FMN 2.5
9 5GWT SIN 2.51799
10 2DKH FAD 2.74314
11 3BWN PMP PHE 2.8133
12 1ST0 GTG 2.96736
13 4NE2 SH2 2.99401
14 1FWM CB3 3.0303
15 5DH3 5BS 3.49206
16 3O0Q ADN 3.74065
17 3O0Q TTP 3.74065
18 3O0Q GDP 3.74065
19 1JQY A32 3.8835
20 2R2N PMP 3.99003
21 2R2N KYN 3.99003
22 1WPQ NAD 4.01146
23 1WK9 TSB 4.10959
24 3NTD FAD 4.2394
25 4ZRB COA 4.37956
26 2PR5 FMN 4.54545
27 5EOW FAD 5.23691
28 1K7L 544 5.55556
29 5T2U NAP 5.64516
30 2R5C C6P 5.73566
31 2R5E QLP 5.73566
32 3FVU IAC 6.23441
33 1CS4 101 7.07547
34 1CS4 FOK 7.07547
35 1UF5 CDT 7.59076
36 2ZYJ PGU 11.0831
37 4C0X FMN 12.3153
38 4C0X AQN 12.3153
39 1GDE GLU PLP 22.6221
40 1V2F HCI 25.4593
Pocket No.: 2; Query (leader) PDB : 3PDB; Ligand: PMP; Similar sites found with APoc: 146
This union binding pocket(no: 2) in the query (biounit: 3pdb.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1B9I PXG 1.28866
2 5KGS 6SR 1.49626
3 5EOO CIT 1.50943
4 4IYO 0JO 1.51134
5 4IY7 0JO 1.51134
6 4IY7 KOU 1.51134
7 1CL2 PPG 1.51899
8 3KVY URA 1.61812
9 4C5N PXL 1.81159
10 3KFC 61X 1.97628
11 6EWR PMP 1.99501
12 5DDW 5B6 1.99501
13 4B98 PXG 1.99501
14 4WXG 2BO 2.24439
15 6FYQ PLP 2.24439
16 6CBO DOW 2.24439
17 2Z9V PXM 2.29592
18 2Q1A 2KT 2.38908
19 2TPL HPP 2.49377
20 6ECG PM9 2.49377
21 1DFO PLG 2.49377
22 4BA5 PXG 2.49377
23 5G4J EXT 2.49377
24 5M3Z PLP 2.51256
25 5M3Z PY6 2.51256
26 5M3Z NLE 2.51256
27 5T4J PLP ABU 2.73973
28 5W70 9YM 2.74314
29 1FC4 AKB PLP 2.74314
30 5WYF ILP 2.74314
31 4ADC PLP 2.74314
32 6ER9 NAP 2.74314
33 6ER9 FAD 2.74314
34 4YDQ HFG 2.74314
35 4YDQ ANP 2.74314
36 3BWN PMP 2.8133
37 3BWN PMP PHE 2.8133
38 2WK9 PLG 2.82776
39 2WK9 PLP 2.82776
40 2FNU PMP UD1 2.93333
41 3FRK TQP 2.94906
42 4E1O PLP PVH 2.99252
43 4E3Q PMP 2.99252
44 2W92 NGT 2.99252
45 2FYF PLP 3.01508
46 1O69 X04 3.04569
47 3CQ5 PMP 3.25203
48 4AZJ SEP PLP 3.33333
49 1DJ9 KAM 3.38542
50 5K8B PDG 3.49127
51 5YKT PMP 3.49127
52 3VP6 HLD 3.49127
53 1SFF IK2 3.49127
54 3BEO UDP 3.73333
55 1DEK DGP 3.73444
56 2XBN PMP 3.74065
57 5TXR PLP 3.74065
58 3NY4 SMX 3.77358
59 2R2N PMP 3.99003
60 2R2N KYN 3.99003
61 1JS3 PLP 142 3.99003
62 1VJO PLP 4.07125
63 4JE5 PMP 4.2394
64 4JE5 PLP 4.2394
65 4K2M O1G 4.2394
66 5G09 6DF 4.2394
67 3B8X G4M 4.35897
68 3WGC PLG 4.39883
69 5U23 TQP 4.45026
70 5GVL GI8 4.48878
71 5GVL PLG 4.48878
72 1E5F PLP 4.48878
73 4ZSY RW2 4.48878
74 3NUB UD0 4.73538
75 1U26 IHS 4.74777
76 1MDZ DCS 4.83461
77 1MDZ PLP 4.83461
78 4AOA IK2 4.98753
79 2OGA PGU 5.01253
80 5VEQ PMP 5.23691
81 3A8U PLP 5.23691
82 1MLY ACZ PLP 5.23691
83 1W0O SIA 5.48628
84 4ZAH T5K 5.55556
85 2R5C C6P 5.73566
86 2R5E QLP 5.73566
87 4HVK PMP 5.75916
88 4LNL PLG 6.00601
89 4LNL 2BK 6.00601
90 4LNL 2BO 6.00601
91 5X2Z 3LM 6.03015
92 5X30 7XF 6.03015
93 5X30 4LM 6.03015
94 1WYV PLP AOA 6.23441
95 3FVU IAC 6.23441
96 5W19 9TD 6.48379
97 1PMO PLR 6.48379
98 3BS8 PMP 6.98254
99 1C7O PPG 7.01754
100 4XW2 SIM 7.07071
101 2HOX P1T 7.23192
102 4M2K PLP 7.23192
103 4IEE AGS 7.23192
104 1ELU PDA 7.73067
105 1ELU CSS 7.73067
106 5W71 9YM 7.98005
107 5W71 PLP 7.98005
108 6C3C EJ1 8.22943
109 3DR4 G4M 8.4399
110 3FQ8 PMP 8.4788
111 3ZRR PXG 8.59375
112 6ARJ SAH 8.59599
113 1K4M CIT 8.92019
114 1LW4 PLP 8.93372
115 1LW4 TLP 8.93372
116 4FL0 PLP 8.97756
117 4UOX PLP 9.22693
118 4UOX PLP PUT 9.22693
119 4UOX PUT 9.22693
120 4UHO PLP 9.47631
121 1CEB AMH 10.2273
122 1ZC9 PMP 10.7232
123 3EI9 PL6 10.9726
124 2ZYJ PGU 11.0831
125 2W68 SIA GAL BGC 11.2821
126 1LC8 33P 11.8132
127 4R5Z SIN 13.079
128 4R5Z PMP 13.079
129 2PO3 T4K 14.1509
130 6C8T EQJ 15.4255
131 6C92 EQJ 15.4255
132 6C9B EGV 15.4255
133 1M7Y PPG 17.9551
134 4ZM4 PLP 18.9526
135 4ZM4 P3B 18.9526
136 2ZC0 PMP 19.202
137 1GEX PLP HSA 20.5056
138 1GDE GLU PLP 22.6221
139 2X5F PLP 22.6933
140 1U08 PLP 24.6114
141 6CD1 PLG 27.4314
142 6CD1 PLS 27.4314
143 1UU1 PMP HSA 27.7612
144 2X5D PLP 28.1796
145 1XI9 PLP 29.4264
146 4JH6 FCN 39.8551
Pocket No.: 3; Query (leader) PDB : 3PDB; Ligand: PMP; Similar sites found with APoc: 11
This union binding pocket(no: 3) in the query (biounit: 3pdb.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4OKS 2T9 0.997506
2 5UAO FAD 1.47874
3 4C5N ACP 1.81159
4 2HHP FLC 3.2419
5 4U0S ADP 6.10465
6 3IU9 T07 6.59722
7 1GTE FMN 7.98005
8 1GTE IUR 7.98005
9 6ARJ BW4 8.59599
10 4YEF 4CQ 8.98876
11 3H2K BOG 12.0907
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