Receptor
PDB id Resolution Class Description Source Keywords
6dyt 2.05 Å EC: 4.1.99.2 CITROBACTER FREUNDII TYROSINE PHENOL-LYASE F448A MUTANT COMP L-ALANINE CITROBACTER FREUNDII PYRIDOXAL-5-prime -PHOSPHATE AMINOTRANSFERASE FOLD LYASE
Ref.: CRYSTAL STRUCTURES OF WILD-TYPE AND F448A MUTANT CI FREUNDII TYROSINE PHENOL-LYASE COMPLEXED WITH A SUB AND INHIBITORS: IMPLICATIONS FOR THE REACTION MECHA BIOCHEMISTRY V. 57 6166 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K A:502;
A:501;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
39.098 K [K+]
P33 B:1502;
 Invalid;
 none;
 submit data
326.383 C14 H30 O8 C(COC...
PP3 B:1501;
 Valid;
 none;
 submit data
320.236 C11 H17 N2 O7 P Cc1c(...
F0G A:503;
 Valid;
 none;
 submit data
318.22 C11 H15 N2 O7 P Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2TPL 2.5 Å EC: 4.1.99.2 TYROSINE PHENOL-LYASE FROM CITROBACTER INTERMEDIUS COMPLEX W HYDROXYPHENYL)PROPIONIC ACID, PYRIDOXAL-5'-PHOSPHATE AND CS CITROBACTER FREUNDII LYASE PLP-DEPENDENT ENZYME PYRIDOXAL PHOSPHATE
Ref.: THE CRYSTAL STRUCTURE OF CITROBACTER FREUNDII TYROS PHENOL-LYASE COMPLEXED WITH 3-(4'-HYDROXYPHENYL)PRO ACID, TOGETHER WITH SITE-DIRECTED MUTAGENESIS AND K ANALYSIS, DEMONSTRATES THAT ARGININE 381 IS REQUIRE SUBSTRATE SPECIFICITY. BIOCHEMISTRY
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2TPL Ki = 1.25 mM HPP C9 H10 O3 c1cc(ccc1C....
2 2VLH - PM9 C13 H19 N2 O7 P S CC1=C(/C(=....
3 2VLF - PLI C11 H15 N2 O7 P CC1=C(/C(=....
4 6DZ5 - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
5 2YCP - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
6 2YCN - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
7 6DVX - P70 C17 H19 N2 O7 P Cc1c(c(c(c....
8 6DUR - P71 C17 H19 N2 O7 P CC1=C(/C(=....
9 6DYT - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
10 2YCT - PLI C11 H15 N2 O7 P CC1=C(/C(=....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2TPL Ki = 1.25 mM HPP C9 H10 O3 c1cc(ccc1C....
2 2VLH - PM9 C13 H19 N2 O7 P S CC1=C(/C(=....
3 2VLF - PLI C11 H15 N2 O7 P CC1=C(/C(=....
4 6DZ5 - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
5 2YCP - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
6 2YCN - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
7 6DVX - P70 C17 H19 N2 O7 P Cc1c(c(c(c....
8 6DUR - P71 C17 H19 N2 O7 P CC1=C(/C(=....
9 6DYT - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
10 2YCT - PLI C11 H15 N2 O7 P CC1=C(/C(=....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2TPL Ki = 1.25 mM HPP C9 H10 O3 c1cc(ccc1C....
2 2VLH - PM9 C13 H19 N2 O7 P S CC1=C(/C(=....
3 2VLF - PLI C11 H15 N2 O7 P CC1=C(/C(=....
4 6DZ5 - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
5 2YCP - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
6 2YCN - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
7 6DVX - P70 C17 H19 N2 O7 P Cc1c(c(c(c....
8 6DUR - P71 C17 H19 N2 O7 P CC1=C(/C(=....
9 6DYT - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
10 2YCT - PLI C11 H15 N2 O7 P CC1=C(/C(=....
11 5W19 Ki ~ 5 uM 9TD C19 H20 N3 O8 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PP3; Similar ligands found: 84
No: Ligand ECFP6 Tc MDL keys Tc
1 PP3 1 1
2 PDA 1 1
3 PDD 1 1
4 TLP 0.753846 0.966102
5 2BO 0.753846 0.966102
6 2BK 0.753846 0.966102
7 PLS 0.727273 0.918033
8 C6P 0.716418 0.918033
9 PPD 0.716418 0.918033
10 ILP 0.710145 0.934426
11 PY5 0.705882 0.890625
12 IN5 0.703125 0.965517
13 PGU 0.685714 0.888889
14 PDG 0.685714 0.888889
15 7XF 0.685714 0.888889
16 KAM 0.68 0.904762
17 LPI 0.676056 0.878788
18 QLP 0.676056 0.835821
19 PY6 0.666667 0.892308
20 N5F 0.657534 0.875
21 ORX 0.657534 0.875
22 0PR 0.653333 0.903226
23 PLG 0.651515 0.918033
24 PE1 0.648649 0.875
25 76U 0.643836 0.846154
26 CBA 0.638889 0.888889
27 PL4 0.631579 0.875
28 P1T 0.623188 0.875
29 33P 0.614286 0.885246
30 IK2 0.614286 0.846154
31 5PA 0.605634 0.875
32 EA5 0.592105 0.848485
33 PLA 0.589041 0.920635
34 AQ3 0.585366 0.861538
35 PMG 0.565789 0.892308
36 HEY 0.558442 0.861538
37 PXP 0.555556 0.813559
38 PSZ 0.551282 0.820895
39 3LM 0.551282 0.863636
40 PMP 0.546875 0.881356
41 PMH 0.540541 0.716216
42 GT1 0.538462 0.758065
43 PXG 0.530864 0.887097
44 RW2 0.530864 0.820895
45 PL2 0.525641 0.753623
46 7TS 0.512821 0.723684
47 DN9 0.511905 0.788732
48 CKT 0.506667 0.870968
49 DCS 0.506329 0.733333
50 9YM 0.506173 0.80303
51 F0G 0.473684 0.816667
52 PL8 0.470588 0.753425
53 7B9 0.45977 0.785714
54 PLP 2KZ 0.455696 0.854839
55 OJQ 0.45 0.697368
56 KOU 0.448718 0.822581
57 PLR 0.446154 0.775862
58 0JO 0.441558 0.738462
59 FEJ 0.439024 0.806452
60 PPG 0.436782 0.818182
61 P0P 0.434783 0.762712
62 RMT 0.431818 0.787879
63 CAN PLP 0.430233 0.794118
64 PLP PMP 0.428571 0.833333
65 1D0 0.428571 0.848485
66 PL6 0.426829 0.75
67 PLP 0.426471 0.762712
68 EVM 0.425 0.809524
69 4LM 0.423077 0.777778
70 Z98 0.421687 0.8
71 EPC 0.421053 0.783333
72 AN7 0.421053 0.766667
73 PZP 0.42029 0.766667
74 PLP SER 0.417722 0.916667
75 LCS 0.416667 0.675325
76 FOO 0.415584 0.803279
77 0LD 0.414141 0.635294
78 PUS 0.413793 0.684932
79 FEV 0.4125 0.765625
80 PFM 0.404762 0.793651
81 GAB PLP 0.404494 0.84127
82 PLP CYS 0.402439 0.857143
83 5DK 0.4 0.776119
84 EQJ 0.4 0.776119
Ligand no: 2; Ligand: F0G; Similar ligands found: 75
No: Ligand ECFP6 Tc MDL keys Tc
1 F0G 1 1
2 KOU 0.738462 0.892857
3 EPC 0.714286 0.960784
4 FEJ 0.710145 0.944444
5 PL6 0.695652 0.909091
6 0JO 0.656716 0.892857
7 P70 0.64 0.925926
8 PL5 0.64 0.862069
9 PUS 0.64 0.757576
10 4LM 0.632353 0.944444
11 6DF 0.625 0.90566
12 Z98 0.616438 0.833333
13 5DK 0.615385 0.806452
14 EQJ 0.615385 0.806452
15 FEV 0.614286 0.927273
16 EVM 0.605634 0.877193
17 EXT 0.57971 0.857143
18 Q0P 0.578313 0.847458
19 PLT 0.564706 0.847458
20 PLP 0.564516 0.865385
21 P3D 0.561644 0.758065
22 PLP ALO 0.56 0.888889
23 PZP 0.555556 0.867925
24 MPM 0.555556 0.907407
25 SER PLP 0.546667 0.839286
26 AN7 0.542857 0.867925
27 HCP 0.540541 0.827586
28 FOO 0.535211 0.907407
29 PLP 999 0.532468 0.854545
30 P89 0.52439 0.793651
31 PFM 0.512821 0.827586
32 PLP PHE 0.494118 0.821429
33 GLY PLP 0.493333 0.836364
34 O1G 0.476744 0.803279
35 PLP ABU 0.475 0.793103
36 PDD 0.473684 0.816667
37 PDA 0.473684 0.816667
38 PP3 0.473684 0.816667
39 LUH 0.465116 0.710145
40 LUK 0.465116 0.710145
41 2BK 0.461538 0.816667
42 TLP 0.461538 0.816667
43 PLS 0.461538 0.774194
44 2BO 0.461538 0.816667
45 PLP PVH 0.455556 0.765625
46 PLP PUT 0.45 0.725806
47 PLR 0.446154 0.846154
48 CBA 0.439024 0.75
49 ILP 0.439024 0.790323
50 PPD 0.4375 0.774194
51 C6P 0.4375 0.774194
52 P0P 0.434783 0.830189
53 PLP MYB 0.433333 0.666667
54 PY5 0.432099 0.753846
55 CKT 0.43038 0.847458
56 3QP 0.43038 0.833333
57 KET 0.426829 0.877193
58 7XF 0.421687 0.75
59 PGU 0.421687 0.75
60 PDG 0.421687 0.75
61 PXP 0.42029 0.754386
62 PE1 0.418605 0.738462
63 LPI 0.416667 0.720588
64 QLP 0.416667 0.705882
65 L7N 0.416667 0.671233
66 IN5 0.415584 0.783333
67 PLG 0.415584 0.774194
68 PMP 0.414286 0.762712
69 PY6 0.411765 0.731343
70 0PR 0.409091 0.761905
71 GT1 0.408451 0.758621
72 N5F 0.406977 0.738462
73 ORX 0.406977 0.738462
74 PPG 0.404494 0.793651
75 P1T 0.4 0.738462
Similar Ligands (3D)
Ligand no: 1; Ligand: PP3; Similar ligands found: 34
No: Ligand Similarity coefficient
1 PLI 0.9924
2 GLY PLP 0.9520
3 PLP GLY 0.9505
4 SER PLP 0.9405
5 PLP AOA 0.9296
6 PLP ALO 0.9283
7 PLP 2TL 0.9235
8 MPM 0.9172
9 KET 0.9142
10 L7N 0.9135
11 PM9 0.9120
12 MET PLP 0.8957
13 PLP MET 0.8918
14 PLP PUT 0.8860
15 07U 0.8792
16 HCP 0.8779
17 ASP PLP 0.8776
18 3QP 0.8745
19 6DF 0.8741
20 PPE 0.8734
21 9KQ 0.8713
22 PLP 0A0 0.8705
23 LEU PLP 0.8699
24 ZRM 0.8671
25 6JJ 0.8655
26 HM5 0.8653
27 7CU 0.8612
28 855 0.8612
29 PLP 999 0.8607
30 NCN 0.8606
31 HM4 0.8595
32 IRG 0.8582
33 4ZK 0.8553
34 5F3 0.8536
Ligand no: 2; Ligand: F0G; Similar ligands found: 35
No: Ligand Similarity coefficient
1 PLI 0.9973
2 5PA 0.9842
3 LCS 0.9698
4 DCS 0.9617
5 PLP GLY 0.9613
6 PLP SER 0.9353
7 PLP AOA 0.9321
8 IK2 0.9321
9 7TS 0.9235
10 OJQ 0.9229
11 PLP CYS 0.9222
12 PM9 0.9056
13 3LM 0.9051
14 PSZ 0.8923
15 PLP 2TL 0.8893
16 MET PLP 0.8887
17 PLP MET 0.8862
18 PMH 0.8839
19 07U 0.8821
20 IRG 0.8724
21 7CU 0.8720
22 2T4 0.8712
23 66P 0.8661
24 U5P 0.8645
25 C5P 0.8643
26 7MF 0.8641
27 SC9 0.8631
28 855 0.8630
29 AO6 0.8596
30 PLP 2KZ 0.8594
31 33P 0.8587
32 9KQ 0.8572
33 HM5 0.8551
34 LF5 0.8550
35 ROL 0.8514
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2TPL; Ligand: HPP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2tpl.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2TPL; Ligand: HPP; 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: 2tpl.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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