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 9 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: 4
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
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 : 3PD6; Ligand: PMP; Similar sites found: 104
This union binding pocket(no: 1) in the query (biounit: 3pd6.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1B9I PXG 0.000162 0.50686 1.28866
2 5UAO FAD 0.02258 0.41769 1.47874
3 5KGS 6SR 0.006602 0.45036 1.49626
4 4IYO 0JO 0.001144 0.4594 1.51134
5 4IY7 0JO 0.001215 0.40789 1.51134
6 4IY7 KOU 0.001322 0.4067 1.51134
7 1CL2 PPG 0.006463 0.42291 1.51899
8 2GOU FMN 0.03277 0.40424 1.64384
9 4B98 PXG 0.003671 0.43087 1.99501
10 5DDW 5B6 0.009542 0.41643 1.99501
11 4WXG 2BO 0.0001665 0.50628 2.24439
12 2Z9V PXM 0.005879 0.42164 2.29592
13 1DFO PLG 0.0001617 0.50058 2.49377
14 4BA5 PXG 0.0004524 0.43978 2.49377
15 2TPL HPP 0.0001785 0.40758 2.49377
16 5T4J PLP ABU 0.00358 0.45595 2.73973
17 5W70 9YM 0.00006278 0.52048 2.74314
18 4ADC PLP 0.004048 0.43808 2.74314
19 5WYF ILP 0.004011 0.43298 2.74314
20 1FC4 AKB PLP 0.001487 0.40394 2.74314
21 3BWN PMP PHE 0.0000005963 0.62127 2.8133
22 3BWN PMP 0.0000002752 0.61783 2.8133
23 2WK9 PLG 0.0007076 0.48809 2.82776
24 2WK9 PLP 0.0007091 0.48518 2.82776
25 2FNU PMP UD1 0.0001932 0.52234 2.93333
26 3FRK TQP 0.0001228 0.52518 2.94906
27 4E3Q PMP 0.000651 0.4566 2.99252
28 4E1O PLP PVH 0.002039 0.45099 2.99252
29 2FYF PLP 0.001468 0.44554 3.01508
30 3CQ5 PMP 0.0000004176 0.58621 3.25203
31 1DJ9 KAM 0.00006361 0.47331 3.38542
32 5K8B PDG 0.0001159 0.51197 3.49127
33 3VP6 HLD 0.002389 0.45104 3.49127
34 3BEO UDP 0.008148 0.4122 3.73333
35 1DEK DGP 0.01518 0.40308 3.73444
36 2XBN PMP 0.0003595 0.49349 3.74065
37 2R2N PMP 0.000000005943 0.67061 3.99003
38 2R2N KYN 0.00000007318 0.46276 3.99003
39 1JS3 PLP 142 0.0003214 0.43101 3.99003
40 1VJO PLP 0.003073 0.4049 4.07125
41 4JE5 PMP 0.0000001673 0.62394 4.2394
42 4JE5 PLP 0.0000001745 0.62309 4.2394
43 4K2M O1G 0.00008309 0.43285 4.2394
44 5G09 6DF 0.008035 0.41832 4.2394
45 3WGC PLG 0.00006254 0.51295 4.39883
46 5U23 TQP 0.0001131 0.52699 4.45026
47 5GVL GI8 0.001392 0.48166 4.48878
48 5GVL PLG 0.001392 0.48166 4.48878
49 1E5F PLP 0.0002977 0.48069 4.48878
50 4ZSY RW2 0.0009835 0.46458 4.48878
51 1MDZ DCS 0.0007144 0.48925 4.83461
52 1MDZ PLP 0.0006715 0.48925 4.83461
53 4AOA IK2 0.01023 0.40747 4.98753
54 2OGA PGU 0.0002829 0.49094 5.01253
55 3E2Y PMP 0.0000001281 0.63342 5.23691
56 1MLY ACZ PLP 0.006634 0.42415 5.23691
57 3A8U PLP 0.002054 0.4138 5.23691
58 4ZAH T5K 0.00008269 0.40199 5.55556
59 3B1E P1T 0.00004391 0.5174 5.61225
60 2R5C C6P 0.0000003843 0.62768 5.73566
61 2R5E QLP 0.0000004076 0.62645 5.73566
62 4HVK PMP 0.0005246 0.45352 5.75916
63 4LNL PLG 0.00004467 0.51705 6.00601
64 4LNL 2BO 0.00006957 0.51074 6.00601
65 5X30 7XF 0.0002302 0.49087 6.03015
66 5X2Z 3LM 0.0007993 0.47627 6.03015
67 5X30 4LM 0.001953 0.44401 6.03015
68 2O4N TPV 0.02659 0.40047 6.06061
69 1WYV PLP AOA 0.0003703 0.47862 6.23441
70 1PMO PLR 0.000512 0.46429 6.48379
71 3IU9 T07 0.02825 0.41165 6.59722
72 3BS8 PMP 0.002558 0.43146 6.98254
73 1C7O PPG 0.0008436 0.41027 7.01754
74 2HOX P1T 0.00000003729 0.57709 7.23192
75 4M2K PLP 0.000004603 0.54886 7.23192
76 1ELU PDA 0.0006813 0.46817 7.73067
77 1ELU CSS 0.00248 0.445 7.73067
78 5W71 9YM 0.0001149 0.53911 7.98005
79 5W71 PLP 0.00003108 0.53016 7.98005
80 3FQ8 PMP 0.0007321 0.47464 8.4788
81 3ZRR PXG 0.0001912 0.49704 8.59375
82 1LW4 PLP 0.0001743 0.49176 8.93372
83 1LW4 TLP 0.0002527 0.48893 8.93372
84 4FL0 PLP 0.000000112 0.61547 8.97756
85 4UOX PLP 0.001025 0.43881 9.22693
86 4UHO PLP 0.001962 0.42288 9.47631
87 1ZC9 PMP 0.002505 0.44091 10.7232
88 3EI9 PL6 0.00000009363 0.52262 10.9726
89 2ZYJ PGU 0.0000002905 0.64933 11.0831
90 1LC8 33P 0.00000034 0.47912 11.8132
91 4R5Z PMP 0.000001705 0.49236 13.079
92 4R5Z SIN 0.000005639 0.43912 13.079
93 5DJ3 5DK 0.000113 0.50577 15.4255
94 1M7Y PPG 0.000001126 0.62632 17.9551
95 4ZM4 PLP 0.0008566 0.45639 18.9526
96 4ZM4 P3B 0.00769 0.41924 18.9526
97 2ZC0 PMP 0.000000004097 0.62583 19.202
98 1GEX PLP HSA 0.000001512 0.46511 20.5056
99 1GDE GLU PLP 0.00000113 0.60212 22.6221
100 2X5F PLP 0.0000000007167 0.73431 22.6933
101 1U08 PLP 0.0000001025 0.63386 24.6114
102 1UU1 PMP HSA 0.0000002331 0.52806 27.7612
103 2X5D PLP 0.00000007714 0.59321 28.1796
104 1XI9 PLP 0.000000691 0.60479 29.4264
Pocket No.: 2; Query (leader) PDB : 3PD6; Ligand: KYN; Similar sites found: 20
This union binding pocket(no: 2) in the query (biounit: 3pd6.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1GY8 NAD 0.02607 0.41664 1.25945
2 3BWN PMP PHE 0.00007439 0.5371 2.8133
3 3BWN PMP 0.0003816 0.48699 2.8133
4 1M2O GNP 0.0309 0.40534 3.68421
5 2R2N PMP 0.0009296 0.4154 3.99003
6 2R2N KYN 0.005425 0.406 3.99003
7 4JE5 PLP 0.001513 0.41388 4.2394
8 4JE5 PMP 0.001586 0.41328 4.2394
9 3E2Y PMP 0.01863 0.40044 5.23691
10 2R5E QLP 0.001657 0.46401 5.73566
11 2R5C C6P 0.002024 0.45833 5.73566
12 3FVU IAC 0.000005766 0.5431 6.23441
13 2HOX P1T 0.0002581 0.40725 7.23192
14 2ZYJ PGU 0.00005874 0.55309 11.0831
15 4R5Z SIN 0.001213 0.40801 13.079
16 1M7Y PPG 0.02782 0.41486 17.9551
17 1GDE GLU PLP 0.00002133 0.56078 22.6221
18 1V2F HCI 0.0002615 0.48718 25.4593
19 2X5D PLP 0.001885 0.44124 28.1796
20 1XI9 PLP 0.0003733 0.4515 29.4264
Pocket No.: 3; Query (leader) PDB : 3PD6; Ligand: PMP; Similar sites found: 5
This union binding pocket(no: 3) in the query (biounit: 3pd6.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2RDQ AKG 0.01595 0.40164 1.73611
2 3KFC 61X 0.032 0.40019 1.97628
3 3UCL CYH 0.03808 0.41954 2.99252
4 3UCL FAD 0.03808 0.41954 2.99252
5 3NUB UD0 0.00002073 0.41117 4.73538
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