Receptor
PDB id Resolution Class Description Source Keywords
2R2N 1.95 Å EC: 2.6.1.7_2.6.1.39 THE CRYSTAL STRUCTURE OF HUMAN KYNURENINE AMINOTRANSFERASE I COMPLEX WITH KYNURENINE HOMO SAPIENS ALPHA & BETA PROTEIN PLP-DEPENDENT TRANSFERASE AMINOTRANSFMITOCHONDRION MULTIFUNCTIONAL ENZYME PYRIDOXAL PHOSPHATEPEPTIDE TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF HUMAN KYNURENINE AMINOTRANSFER J.BIOL.CHEM. V. 283 3567 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:429;
C:429;
D:427;
D:428;
D:429;
D:430;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
KYN A:427;
A:428;
C:427;
C:428;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
208.214 C10 H12 N2 O3 c1ccc...
PMP A:426;
B:426;
C:426;
D:426;
Valid;
Valid;
Valid;
Valid;
none;
none;
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
2R2N 1.95 Å EC: 2.6.1.7_2.6.1.39 THE CRYSTAL STRUCTURE OF HUMAN KYNURENINE AMINOTRANSFERASE I COMPLEX WITH KYNURENINE HOMO SAPIENS ALPHA & BETA PROTEIN PLP-DEPENDENT TRANSFERASE AMINOTRANSFMITOCHONDRION MULTIFUNCTIONAL ENZYME PYRIDOXAL PHOSPHATEPEPTIDE TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF HUMAN KYNURENINE AMINOTRANSFER J.BIOL.CHEM. V. 283 3567 2008
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3DC1 - AKG C5 H6 O5 C(CC(=O)O)....
2 4GEB - 0LD C20 H20 N5 O7 P Cc1c(c(c(c....
3 2XH1 - BF5 PLP n/a n/a
4 2R2N - KYN C10 H12 N2 O3 c1ccc(c(c1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3DC1 - AKG C5 H6 O5 C(CC(=O)O)....
2 4GEB - 0LD C20 H20 N5 O7 P Cc1c(c(c(c....
3 2XH1 - BF5 PLP n/a n/a
4 2R2N - KYN C10 H12 N2 O3 c1ccc(c(c1....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3DC1 - AKG C5 H6 O5 C(CC(=O)O)....
2 4GEB - 0LD C20 H20 N5 O7 P Cc1c(c(c(c....
3 2XH1 - BF5 PLP n/a n/a
4 2R2N - KYN C10 H12 N2 O3 c1ccc(c(c1....
5 2ZP7 - LEU C6 H13 N O2 CC(C)C[C@@....
6 2Z1Y - LEU PLP n/a n/a
7 2ZC0 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
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 : 2R2N; Ligand: KYN; Similar sites found: 29
This union binding pocket(no: 1) in the query (biounit: 2r2n.bio2) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1E7S NAP 0.01242 0.4347 2.49221
2 1KPH SAH 0.0293 0.41459 2.78746
3 2AY3 MPP 0.001263 0.45006 3.04569
4 3PD6 KYN 0.005425 0.406 3.99003
5 1YAA MAE 0.00123 0.44514 4.12621
6 1OAA OAA 0.02271 0.4149 4.2471
7 4R1S NAP 0.01431 0.43079 4.45104
8 5W3X IHP 0.02086 0.40331 5
9 4OTH DRN 0.02409 0.40043 5.27859
10 5CEO 50D 0.01657 0.41238 6
11 5CB3 APR 0.02047 0.40492 6.55738
12 2CST MAE 0.0007564 0.4582 6.56934
13 4J7U NAP 0.03614 0.4003 6.94444
14 4J7U YTZ 0.03614 0.4003 6.94444
15 1JJE BYS 0.02539 0.41178 7.20721
16 3A51 VDY 0.01142 0.40995 7.29927
17 2GOU FMN 0.0441 0.40872 7.94521
18 5I96 69Q 0.0109 0.42394 9.64706
19 1UJ2 C5P 0.01222 0.42955 9.92064
20 1UJ2 ADP 0.02475 0.41131 9.92064
21 3EI9 PL6 0.001947 0.47142 17.6471
22 1AJS PLA 0.006874 0.42354 17.9612
23 2DYS TGL 0.01206 0.43602 19.6429
24 2DYR TGL 0.01389 0.43056 19.6429
25 3FVU IAC 0.004165 0.41473 21.327
26 1M7Y PPG 0.03096 0.41618 30.3529
27 1V2F HCI 0.001218 0.44996 40.9449
28 1GCK ASP PLP 0.002125 0.45606 43.6364
29 1GDE GLU PLP 0.000194 0.51631 46.7866
Pocket No.: 2; Query (leader) PDB : 2R2N; Ligand: PMP; Similar sites found: 96
This union binding pocket(no: 2) in the query (biounit: 2r2n.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1JS3 PLP 142 0.003903 0.42704 1.17647
2 4FL0 PLP 0.00000004154 0.64598 1.41176
3 3WGC PLG 0.0005227 0.46345 1.46628
4 2FYF PLP 0.00419 0.41135 1.75879
5 4HVK PMP 0.005743 0.40364 1.83246
6 2PO3 T4K 0.0006377 0.48759 1.88679
7 1ZM1 BGC BGC BGC 0.01072 0.40243 2.07469
8 4E1O PLP PVH 0.01097 0.41107 2.11765
9 4ZM4 PLP 0.00736 0.40789 2.11765
10 1VJO PLP 0.01205 0.40007 2.29008
11 3VP6 HLD 0.006314 0.42581 2.35294
12 5U23 TQP 0.0006639 0.4826 2.35602
13 1F6D UDP 0.00586 0.40457 2.39362
14 4ZAH T5K 0.0003264 0.49314 2.77778
15 3NUB UD0 0.0006369 0.48349 2.78552
16 4IYO 0JO 0.001885 0.44393 3.02267
17 4IY7 0JO 0.001893 0.44385 3.02267
18 4IY7 KOU 0.00195 0.44324 3.02267
19 5W71 9YM 0.001165 0.48157 3.05882
20 5W71 PLP 0.0003665 0.47304 3.05882
21 3FRK TQP 0.0008428 0.47748 3.21716
22 5W70 9YM 0.0004722 0.47237 3.29412
23 4AZJ SEP PLP 0.007262 0.41797 3.33333
24 3KV8 FAH 0.03004 0.42148 3.59712
25 1RHC F42 ACN 0.01965 0.40848 3.63636
26 1E5F PLP 0.000346 0.47176 3.71287
27 2HOX P1T 0.000000005769 0.70111 3.76471
28 2Z9V PXM 0.00204 0.41759 3.82653
29 1ELU PDA 0.003324 0.43032 3.84615
30 1ELU CSS 0.01087 0.4096 3.84615
31 5A89 ADP 0.03037 0.40923 3.84615
32 3PDB PMP 0.000000003771 0.69369 3.99003
33 3PD6 PMP 0.000000005943 0.67061 3.99003
34 3PD6 KYN 0.0009296 0.4154 3.99003
35 2FNU PMP UD1 0.0005059 0.49521 4
36 1DJ9 KAM 0.0003319 0.47261 4.42708
37 4WXG 2BO 0.00594 0.42551 4.47059
38 4K2M O1G 0.0003518 0.48255 4.70588
39 5DJ3 5DK 0.0001086 0.50019 4.78723
40 5F33 PGH 0.005538 0.41581 4.91803
41 2TPL HPP 0.0006701 0.47459 5.17647
42 4E3Q PMP 0.005583 0.40684 5.17647
43 1TOI HCI 0.005739 0.46177 5.30303
44 3ZRR PXG 0.00189 0.44387 5.72917
45 2WK9 PLG 0.001888 0.46149 5.9126
46 2WK9 PLP 0.00185 0.45921 5.9126
47 1B9I PXG 0.001611 0.45275 6.18557
48 1O69 X04 0.0008671 0.49524 6.34518
49 5GVL PLG 0.0131 0.42705 6.35294
50 5GVL GI8 0.0131 0.42705 6.35294
51 2NVA PL2 0.02051 0.4024 6.72043
52 1WYV PLP AOA 0.002048 0.43811 7.52941
53 1FC4 AKB PLP 0.0006432 0.46388 7.73067
54 1DFO PLG 0.004495 0.42606 7.91367
55 1LW4 TLP 0.0008658 0.45781 8.93372
56 1LW4 PLP 0.000882 0.4529 8.93372
57 2OGA PGU 0.0007411 0.46514 9.02256
58 1OXO IK2 0.0000003287 0.66668 9.22693
59 4R5Z SIN 0.00000004872 0.68008 9.26431
60 4R5Z PMP 0.00000003198 0.67561 9.26431
61 1LC8 33P 0.00000004567 0.679 9.61539
62 2XBN PMP 0.001709 0.45489 9.88235
63 1PMO PLR 0.001998 0.43158 9.88235
64 5K8B PDG 0.001141 0.45813 10.4218
65 3DR4 G4M 0.001626 0.47202 10.7417
66 1MDZ DCS 0.0006639 0.48539 11.9593
67 1MDZ PLP 0.0006229 0.48539 11.9593
68 3B8X G4M 0.00363 0.44984 13.0769
69 1C7O PPG 0.00003611 0.52515 13.7845
70 1UU1 PMP HSA 0.000000005124 0.71039 14.6269
71 3BWN PMP 0.000000005153 0.68748 16.8798
72 3BWN PMP PHE 0.00000001723 0.68536 16.8798
73 5X30 7XF 0.0003087 0.47886 17.0854
74 5X2Z 3LM 0.0009021 0.46833 17.0854
75 5X30 4LM 0.001151 0.44982 17.0854
76 3B1E P1T 0.00003273 0.51642 17.0918
77 4RKC PMP 0.000000003974 0.69699 17.5879
78 3EI9 PL6 0.00000003228 0.67831 17.6471
79 1AJS PLA 0.00000001142 0.69997 17.9612
80 3CQ5 PMP 0.000000001443 0.66643 20.5962
81 2X5F PLP 0.000000007593 0.66669 22.3529
82 1XI9 PLP 0.00000006795 0.61276 22.6601
83 3E2Y PMP 0.0000001001 0.6285 24.1463
84 4LNL PLG 0.0004251 0.46507 25.2252
85 4LNL 2BO 0.000609 0.46037 25.2252
86 5T4J PLP ABU 0.005549 0.44176 26.5753
87 4M2K PLP 0.00000006967 0.61048 26.601
88 1GEX PLP HSA 0.0000002566 0.64014 26.9663
89 5IWQ PLP 0.000000009535 0.67524 28.4706
90 2X5D PLP 0.00000001238 0.60702 30.3398
91 1M7Y PPG 0.000001012 0.61987 30.3529
92 2R5C C6P 0.00000007516 0.6519 36.4706
93 2R5E QLP 0.0000001135 0.64344 36.4706
94 1U08 PLP 0.00000001386 0.65486 36.5285
95 1GCK ASP PLP 0.000000004071 0.71176 43.6364
96 1GDE GLU PLP 0.000000002521 0.718 46.7866
Pocket No.: 3; Query (leader) PDB : 2R2N; Ligand: PMP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2r2n.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2R2N; Ligand: KYN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2r2n.bio2) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2R2N; Ligand: KYN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2r2n.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2R2N; Ligand: PMP; Similar sites found: 2
This union binding pocket(no: 6) in the query (biounit: 2r2n.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2AY3 MPP 0.000004685 0.45003 3.04569
2 1YAA MAE 0.00002668 0.40419 4.12621
Pocket No.: 7; Query (leader) PDB : 2R2N; Ligand: KYN; Similar sites found: 26
This union binding pocket(no: 7) in the query (biounit: 2r2n.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4FL0 PLP 0.0000001431 0.47187 1.41176
2 2HOX P1T 0.00000002096 0.52298 3.76471
3 3PDB PMP 0.0000000598 0.47637 3.99003
4 3PD6 PMP 0.00000007318 0.46276 3.99003
5 1TOI HCI 0.003749 0.42358 5.30303
6 1OXO IK2 0.000003378 0.52954 9.22693
7 4R5Z SIN 0.0000005698 0.52536 9.26431
8 4R5Z PMP 0.0000006217 0.49755 9.26431
9 1LC8 33P 0.000001093 0.50932 9.61539
10 1C7O PPG 0.000009825 0.45083 13.7845
11 1UU1 PMP HSA 0.00000002325 0.53746 14.6269
12 3BWN PMP PHE 0.00000009412 0.52191 16.8798
13 3BWN PMP 0.00000003162 0.4868 16.8798
14 3B1E P1T 0.00002907 0.41773 17.0918
15 4RKC PMP 0.00000007565 0.48232 17.5879
16 3CQ5 PMP 0.00000002997 0.45722 20.5962
17 2X5F PLP 0.00000008833 0.46475 22.3529
18 1XI9 PLP 0.00000004675 0.4626 22.6601
19 3E2Y PMP 0.000001028 0.4444 24.1463
20 4M2K PLP 0.0000006366 0.43139 26.601
21 1GEX PLP HSA 0.00001408 0.46528 26.9663
22 5IWQ PLP 0.00000004314 0.47961 28.4706
23 2X5D PLP 0.00000001135 0.45028 30.3398
24 2R5C C6P 0.0000005193 0.48987 36.4706
25 2R5E QLP 0.0000006538 0.48739 36.4706
26 1U08 PLP 0.0000001191 0.45906 36.5285
Pocket No.: 8; Query (leader) PDB : 2R2N; Ligand: PMP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2r2n.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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