-->
Receptor
PDB id Resolution Class Description Source Keywords
3PD6 2.4 Å EC: 2.6.1.1 CRYSTAL STRUCTURE OF MOUSE MITOCHONDRIAL ASPARTATE AMINOTRAN NEWLY IDENTIFIED KYNURENINE AMINOTRANSFERASE-IV 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
GOL A:431;
A:432;
A:433;
B:431;
B:432;
B:433;
C:431;
C:432;
C:433;
C:434;
C:435;
C:436;
D:1;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
KYN B:1;
Valid;
none;
submit data
208.214 C10 H12 N2 O3 c1ccc...
PMP A:1;
C:1;
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
3PD6 2.4 Å EC: 2.6.1.1 CRYSTAL STRUCTURE OF MOUSE MITOCHONDRIAL ASPARTATE AMINOTRAN NEWLY IDENTIFIED KYNURENINE AMINOTRANSFERASE-IV 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 3PD6 - KYN C10 H12 N2 O3 c1ccc(c(c1....
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 3PD6 - KYN C10 H12 N2 O3 c1ccc(c(c1....
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 3PD6 - KYN C10 H12 N2 O3 c1ccc(c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: KYN; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 KYN 1 1
2 61M 0.522727 0.828571
3 NFK 0.509434 0.918919
4 BE2 0.475 0.628571
5 92K 0.431818 0.694444
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 : 3PD6; Ligand: PMP; Similar sites found with APoc: 149
This union binding pocket(no: 1) in the query (biounit: 3pd6.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1B9I PXG 1.28866
2 5UAO FAD 1.47874
3 5KGS 6SR 1.49626
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 2GOU FMN 1.64384
10 4C5N PXL 1.81159
11 6EWR PMP 1.99501
12 4B98 PXG 1.99501
13 5DDW 5B6 1.99501
14 6FYQ PLP 2.24439
15 4WXG 2BO 2.24439
16 6CBO DOW 2.24439
17 1B0U ATP 2.29008
18 2Z9V PXM 2.29592
19 2Q1A 2KT 2.38908
20 6ECG PM9 2.49377
21 2TPL HPP 2.49377
22 4BA5 PXG 2.49377
23 1DFO PLG 2.49377
24 5G4J EXT 2.49377
25 5M3Z PY6 2.51256
26 5M3Z NLE 2.51256
27 5M3Z PLP 2.51256
28 5T4J PLP ABU 2.73973
29 1FC4 AKB PLP 2.74314
30 5W70 9YM 2.74314
31 4ADC PLP 2.74314
32 5WYF ILP 2.74314
33 6ER9 NAP 2.74314
34 4YDQ ANP 2.74314
35 4YDQ HFG 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 4E3Q PMP 2.99252
43 4E1O PLP PVH 2.99252
44 2FYF PLP 3.01508
45 1O69 X04 3.04569
46 2HHP FLC 3.2419
47 3CQ5 PMP 3.25203
48 4AZJ SEP PLP 3.33333
49 1DJ9 KAM 3.38542
50 4OFG PCG 3.47222
51 3VP6 HLD 3.49127
52 5YKT PMP 3.49127
53 5K8B PDG 3.49127
54 1SFF IK2 3.49127
55 3BEO UDP 3.73333
56 1DEK DGP 3.73444
57 2XBN PMP 3.74065
58 5TXR PLP 3.74065
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 PLG 4.48878
71 5GVL GI8 4.48878
72 1E5F PLP 4.48878
73 4ZSY RW2 4.48878
74 3NUB UD0 4.73538
75 1U26 IHS 4.74777
76 1OYB FMN 4.75
77 1OYB HBA 4.75
78 1MDZ DCS 4.83461
79 1MDZ PLP 4.83461
80 1VL8 NAP 4.86891
81 4AOA IK2 4.98753
82 2OGA PGU 5.01253
83 2NVA PL2 5.10753
84 5VEQ PMP 5.23691
85 3A8U PLP 5.23691
86 1MLY ACZ PLP 5.23691
87 1W0O SIA 5.48628
88 4ZAH T5K 5.55556
89 2R5C C6P 5.73566
90 2R5E QLP 5.73566
91 4HVK PMP 5.75916
92 4LNL PLG 6.00601
93 4LNL 2BK 6.00601
94 4LNL 2BO 6.00601
95 5X2Z 3LM 6.03015
96 5X30 7XF 6.03015
97 5X30 4LM 6.03015
98 2O4N TPV 6.06061
99 1WYV PLP AOA 6.23441
100 5W19 9TD 6.48379
101 1PMO PLR 6.48379
102 3IU9 T07 6.59722
103 3BS8 PMP 6.98254
104 1C7O PPG 7.01754
105 2HOX P1T 7.23192
106 4M2K PLP 7.23192
107 1ELU PDA 7.73067
108 1ELU CSS 7.73067
109 5W71 9YM 7.98005
110 5W71 PLP 7.98005
111 6C3C EJ1 8.22943
112 3DR4 G4M 8.4399
113 3FQ8 PMP 8.4788
114 3ZRR PXG 8.59375
115 6ARJ SAH 8.59599
116 6ARJ BW4 8.59599
117 1K4M CIT 8.92019
118 1LW4 PLP 8.93372
119 1LW4 TLP 8.93372
120 4FL0 PLP 8.97756
121 4UOX PUT 9.22693
122 4UOX PLP PUT 9.22693
123 4UOX PLP 9.22693
124 4UHO PLP 9.47631
125 1SR7 MOF 9.65251
126 1ZC9 PMP 10.7232
127 3EI9 PL6 10.9726
128 2ZYJ PGU 11.0831
129 1LC8 33P 11.8132
130 4R5Z PMP 13.079
131 4R5Z SIN 13.079
132 2PO3 T4K 14.1509
133 6C92 EQJ 15.4255
134 6C9B EGV 15.4255
135 6C8T EQJ 15.4255
136 5LE1 6UW 17.2932
137 1M7Y PPG 17.9551
138 4ZM4 P3B 18.9526
139 4ZM4 PLP 18.9526
140 2ZC0 PMP 19.202
141 1GEX PLP HSA 20.5056
142 1GDE GLU PLP 22.6221
143 2X5F PLP 22.6933
144 1U08 PLP 24.6114
145 6CD1 PLS 27.4314
146 6CD1 PLG 27.4314
147 1UU1 PMP HSA 27.7612
148 2X5D PLP 28.1796
149 1XI9 PLP 29.4264
Pocket No.: 2; Query (leader) PDB : 3PD6; Ligand: KYN; Similar sites found with APoc: 23
This union binding pocket(no: 2) in the query (biounit: 3pd6.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1GY8 NAD 1.25945
2 3WDM ADN 1.91571
3 3BWN PMP 2.8133
4 3BWN PMP PHE 2.8133
5 1ST0 GTG 2.96736
6 1M2O GNP 3.68421
7 2R2N PMP 3.99003
8 2R2N KYN 3.99003
9 2R5E QLP 5.73566
10 2R5C C6P 5.73566
11 3FVU IAC 6.23441
12 1C7O PPG 7.01754
13 2HOX P1T 7.23192
14 3EI9 PL6 10.9726
15 2ZYJ PGU 11.0831
16 4R5Z PMP 13.079
17 4R5Z SIN 13.079
18 2ZC0 PMP 19.202
19 1GDE GLU PLP 22.6221
20 2X5F PLP 22.6933
21 1V2F HCI 25.4593
22 1UU1 PMP HSA 27.7612
23 1XI9 PLP 29.4264
Pocket No.: 3; Query (leader) PDB : 3PD6; Ligand: PMP; Similar sites found with APoc: 11
This union binding pocket(no: 3) in the query (biounit: 3pd6.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4OKS 2T9 0.997506
2 2RDQ AKG 1.73611
3 3KFC 61X 1.97628
4 1R6T TYM 2.24439
5 6ER9 FAD 2.74314
6 3UCL CYH 2.99252
7 3UCL FAD 2.99252
8 3NY4 SMX 3.77358
9 5HSA FAS 4.48878
10 1CEB AMH 10.2273
11 2W68 SIA GAL BGC 11.2821
APoc FAQ
Feedback