-->
Receptor
PDB id Resolution Class Description Source Keywords
3A8U 1.4 Å EC: 2.6.1.18 CRYSTAL STRUCTURE OF OMEGA-AMINO ACID:PYRUVATE AMINOTRANSFER PSEUDOMONAS PUTIDA LARGE PLEATED SHEET TRANSAMINASE AMINOTRANSFERASE PYRIDOXPHOSPHATE TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF OMEGA-AMINO ACID:PYRUVATE AMINOTRANSFERASE TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PLP X:450;
Valid;
none;
submit data
247.142 C8 H10 N O6 P Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3A8U 1.4 Å EC: 2.6.1.18 CRYSTAL STRUCTURE OF OMEGA-AMINO ACID:PYRUVATE AMINOTRANSFER PSEUDOMONAS PUTIDA LARGE PLEATED SHEET TRANSAMINASE AMINOTRANSFERASE PYRIDOXPHOSPHATE TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF OMEGA-AMINO ACID:PYRUVATE AMINOTRANSFERASE TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3A8U - PLP C8 H10 N O6 P Cc1c(c(c(c....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4UHM - PLP C8 H10 N O6 P Cc1c(c(c(c....
2 4UHN - PLP C8 H10 N O6 P Cc1c(c(c(c....
3 4UHO - PLP C8 H10 N O6 P Cc1c(c(c(c....
4 4BQ0 - PLP C8 H10 N O6 P Cc1c(c(c(c....
5 4B9B - PLP C8 H10 N O6 P Cc1c(c(c(c....
6 4B98 - PXG C15 H17 N2 O7 P Cc1c(c(c(c....
7 3A8U - PLP C8 H10 N O6 P Cc1c(c(c(c....
50% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6FYQ - PLP C8 H10 N O6 P Cc1c(c(c(c....
2 4WYC Kd = 15 uM 3VS C10 H9 N3 O c1cc(ccc1C....
3 4CXR - 2BG C8 H8 N2 S c1ccc2c(c1....
4 3TFU - PL8 C16 H22 N3 O7 P Cc1c(c(c(c....
5 4MQR - 2B9 C14 H15 N4 O6 P CC1=C(/C(=....
6 4MQP - 2B1 C15 H15 N4 O5 P S Cc1c(c(c(c....
7 4XJO Kd = 132 nM 41O C20 H17 Cl N2 O2 c1cc(cc(c1....
8 5KGS Kd = 74 nM 6SR C21 H20 N2 O4 c1cc2c(cc1....
9 4W1W ic50 = 0.195 uM 3G8 C18 H17 N O3 S CCN(CC)c1c....
10 4WYG Kd = 6.8 uM 3W1 C11 H12 Cl N3 c1cc(ccc1C....
11 4MQQ - 2B6 C16 H15 N4 O6 P S Cc1c(c(c(c....
12 4XEW ic50 = 0.44 uM 40N C16 H10 F N O3 c1ccc(c(c1....
13 4W1V ic50 = 0.659 uM 3GS C16 H14 F N O5 S COC(=O)c1c....
14 4XJP Kd = 108 nM 41N C20 H20 N2 O4 CC(=O)c1cc....
15 4WYF Kd = 21.7 uM 3VX C11 H9 N O2 CC(=O)Nc1c....
16 4WYA Kd = 6.9 uM 3VQ C10 H8 N2 O S c1ccnc(c1)....
17 4W1X - 3G9 C19 H19 Cl N2 O2 CC(=O)c1cc....
18 5KGT - 6SQ C20 H20 Cl N O2 CC(=O)c1cc....
19 4WYE Kd = 41.8 uM 3VW C12 H15 N O c1ccc(cc1)....
20 4CXQ - KAP C9 H17 N O3 C[C@@H](C(....
21 4WYD Kd = 11.7 uM 3VR C12 H15 N3 CNCc1ccc(c....
22 3LV2 - SFG C15 H23 N7 O5 c1nc(c2c(n....
23 5TE2 - 7B9 C16 H22 N3 O7 P Cc1c(c(c(c....
24 4B9B - PLP C8 H10 N O6 P Cc1c(c(c(c....
25 4B98 - PXG C15 H17 N2 O7 P Cc1c(c(c(c....
26 1MLZ - TZA PLP n/a n/a
27 1MLY - ACZ PLP n/a n/a
28 1S07 - PLP C8 H10 N O6 P Cc1c(c(c(c....
29 3DU4 - KAP C9 H17 N O3 C[C@@H](C(....
30 4BA5 - PXG C15 H17 N2 O7 P Cc1c(c(c(c....
31 3A8U - PLP C8 H10 N O6 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PLP; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 PLP 1 1
2 PZP 0.729167 0.843137
3 EXT 0.62069 0.8
4 AN7 0.603448 0.918367
5 EPC 0.603448 0.862745
6 FOO 0.59322 0.849057
7 PLR 0.58 0.895833
8 4LM 0.57377 0.818182
9 0JO 0.57377 0.803571
10 P3D 0.571429 0.704918
11 F0G 0.564516 0.865385
12 MPM 0.564516 0.814815
13 FEV 0.555556 0.803571
14 KOU 0.555556 0.836364
15 HCP 0.546875 0.77193
16 EVM 0.546875 0.821429
17 6DF 0.545455 0.811321
18 PXL 0.541667 0.659574
19 Z98 0.537313 0.75
20 PXP 0.537037 0.862745
21 PMP 0.527273 0.767857
22 P0P 0.527273 0.916667
23 PL6 0.522388 0.818182
24 GT1 0.517857 0.830189
25 PFM 0.514706 0.803571
26 FEJ 0.514706 0.851852
27 LLP 0.5 0.737705
28 P70 0.5 0.833333
29 PUS 0.479452 0.707692
30 PL5 0.479452 0.775862
31 MPL 0.473684 0.836364
32 PLG 0.46875 0.75
33 IN5 0.46875 0.758621
34 P89 0.466667 0.714286
35 PLP PUT 0.463768 0.672131
36 EQJ 0.460526 0.725806
37 5DK 0.460526 0.725806
38 O1G 0.454545 0.75
39 PLT 0.439024 0.762712
40 X04 0.431034 0.851852
41 PDD 0.426471 0.762712
42 PP3 0.426471 0.762712
43 PDA 0.426471 0.762712
44 P1T 0.426471 0.714286
45 33P 0.42029 0.745763
46 IK2 0.42029 0.714286
47 TLP 0.414286 0.793103
48 2BK 0.414286 0.793103
49 PLS 0.414286 0.779661
50 2BO 0.414286 0.793103
51 5PA 0.414286 0.714286
52 PMH 0.414286 0.619718
53 9TD 0.413793 0.671642
54 PLP 999 0.410959 0.796296
55 PPD 0.408451 0.75
56 C6P 0.408451 0.75
57 QLP 0.405405 0.681818
58 MP5 0.403509 0.666667
59 PLA 0.402778 0.703125
60 PY5 0.402778 0.703125
61 HEY 0.4 0.703125
62 PLP PHE 0.4 0.732143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3A8U; Ligand: PLP; Similar sites found with APoc: 115
This union binding pocket(no: 1) in the query (biounit: 3a8u.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1CL2 PPG 1.26582
2 1AJS PLA 1.45631
3 3B8X G4M 1.53846
4 2XBN PMP 1.63934
5 1XI9 PLP 1.72414
6 1JS3 PLP 142 1.78174
7 5W71 9YM 1.81818
8 5W71 PLP 1.81818
9 1M7Y PPG 1.83908
10 4E1O PLP PVH 2.00445
11 2Z9V PXM 2.04082
12 3NUB UD0 2.22841
13 5W70 9YM 2.24719
14 2R5C C6P 2.331
15 2R5E QLP 2.331
16 1JQD SAH 2.39726
17 3FRK TQP 2.41287
18 1E5F PLP 2.47525
19 4K2M O1G 2.7088
20 6GAS FAD 2.71903
21 6DND PLP 2.91971
22 1OXO IK2 2.99252
23 2WK9 PLP 3.08483
24 2WK9 PLG 3.08483
25 3VP6 HLD 3.11804
26 5VEQ PMP 3.16302
27 4M2K PLP 3.20197
28 6EWR PMP 3.27869
29 4IYO 0JO 3.34076
30 1DFO PLG 3.35731
31 1M32 PLP 3.55191
32 6CZY PMP 3.59116
33 4O33 3PG 3.59712
34 4O33 TZN 3.59712
35 1B9I PXG 3.60825
36 5M3Z PY6 3.76884
37 5M3Z NLE 3.76884
38 5M3Z PLP 3.76884
39 1LC8 33P 3.84615
40 3ZRR PXG 3.90625
41 1GEX PLP HSA 3.93258
42 3WGC PLG 4.10557
43 4F8L AES 4.13793
44 2X5F PLP 4.18605
45 4LNL PLG 4.2042
46 4LNL 2BK 4.2042
47 4LNL 2BO 4.2042
48 2OGA PGU 4.26065
49 4XOQ F42 4.34783
50 1GDE GLU PLP 4.37018
51 4ZAH T5K 4.54545
52 2ZC0 PMP 4.6683
53 1LW4 PLP 4.89914
54 1LW4 TLP 4.89914
55 1PMO PLR 4.89978
56 2PO3 T4K 4.95283
57 4HVK PMP 4.97382
58 3FV1 DYH 5.07812
59 5W19 9TD 5.12249
60 6C3C EJ1 5.12249
61 4WXG 2BO 5.14019
62 3PD6 PMP 5.23691
63 3PDB PMP 5.23691
64 4AZJ SEP PLP 5.27778
65 2TPL HPP 5.34521
66 6ECG PM9 5.34521
67 6CD1 PLG 5.56793
68 6CD1 PLS 5.56793
69 3DR4 G4M 5.6266
70 5U23 TQP 5.75916
71 6C8T EQJ 5.85106
72 6C92 EQJ 5.85106
73 6C9B EGV 5.85106
74 5TXR PLP 6.01336
75 1MDZ PLP 6.36132
76 1MDZ DCS 6.36132
77 6CBO DOW 6.37813
78 1GCK ASP PLP 6.49351
79 2VFT SOR 6.63507
80 5GVL PLG 6.78733
81 5GVL GI8 6.78733
82 5K8B PDG 7.94045
83 2FNU PMP UD1 8.26667
84 1WYV PLP AOA 8.43882
85 5X30 4LM 8.54271
86 5X2Z 3LM 8.54271
87 5X30 7XF 8.54271
88 2FYF PLP 8.79397
89 1U08 PLP 8.80829
90 1VJO PLP 8.90585
91 1O69 X04 10.0223
92 1FC4 AKB PLP 10.7232
93 4IP7 FBP 14.2539
94 1DJ9 KAM 15.3646
95 5YKT PMP 15.3675
96 2CJH AKG 20.49
97 6CBN OZY 24.8858
98 5DDW 5B6 25.3898
99 4ZSY RW2 27.3942
100 4ZM4 P3B 27.9642
101 4ZM4 PLP 27.9642
102 4AOA IK2 30.5122
103 3FQ8 PMP 32.294
104 3BS8 PMP 33.4076
105 4UOX PLP 34.5212
106 4UOX PUT 34.5212
107 4UOX PLP PUT 34.5212
108 1ZC9 PMP 38.3372
109 5G4J EXT 38.7892
110 1SFF IK2 40.1408
111 5G09 6DF 44.098
112 2OAT PFM 44.4191
113 5WYF ILP 46.3252
114 4E3Q PMP 46.9933
115 4ADC PLP 48.0296
Pocket No.: 2; Query (leader) PDB : 3A8U; Ligand: PLP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3a8u.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3A8U; Ligand: PLP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3a8u.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3A8U; Ligand: PLP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3a8u.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3A8U; Ligand: PLP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3a8u.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3A8U; Ligand: PLP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3a8u.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback