Receptor
PDB id Resolution Class Description Source Keywords
2HOX 1.4 Å EC: 4.4.1.4 ALLIINASE FROM ALLIUM SATIVUM (GARLIC) ALLIUM SATIVUM CYSTEINE SULPHOXIDE LYASE ALLIINASE LYASE
Ref.: TWO STRUCTURES OF ALLIINASE FROM ALLIIUM SATIVUM L. FORM AND TERNARY COMPLEX WITH AMINOACRYLATE REACTIO INTERMEDIATE COVALENTLY BOUND TO THE PLP COFACTOR. J.MOL.BIOL. V. 366 611 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:5001;
B:5002;
C:5003;
D:5004;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
NAG A:4500;
A:506;
A:507;
B:3500;
B:502;
B:503;
C:504;
C:505;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG FUC B:500;
Invalid;
none;
submit data
367.351 n/a O=C(N...
NAG FUC NAG D:500;
Invalid;
none;
submit data n/a n/a n/a n/a
NAG FUC NAG BMA C:500;
Invalid;
none;
submit data n/a n/a n/a n/a
NAG FUC NAG BMA XYP BMA A:500;
Invalid;
none;
submit data n/a n/a n/a n/a
NAG NAG D:503;
Invalid;
none;
submit data
408.404 n/a O=C(N...
P1T A:6001;
B:6002;
C:6003;
D:6004;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
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
2HOX 1.4 Å EC: 4.4.1.4 ALLIINASE FROM ALLIUM SATIVUM (GARLIC) ALLIUM SATIVUM CYSTEINE SULPHOXIDE LYASE ALLIINASE LYASE
Ref.: TWO STRUCTURES OF ALLIINASE FROM ALLIIUM SATIVUM L. FORM AND TERNARY COMPLEX WITH AMINOACRYLATE REACTIO INTERMEDIATE COVALENTLY BOUND TO THE PLP COFACTOR. J.MOL.BIOL. V. 366 611 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2HOX - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2HOX - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2HOX - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: P1T; Similar ligands found: 68
No: Ligand ECFP6 Tc MDL keys Tc
1 P1T 1 1
2 PLG 0.651515 0.890625
3 HEY 0.643836 0.923077
4 3LM 0.635135 0.867647
5 5PA 0.628571 0.878788
6 PP3 0.623188 0.875
7 PDA 0.623188 0.875
8 PDD 0.623188 0.875
9 IK2 0.614286 0.850746
10 2BK 0.605634 0.875
11 2BO 0.605634 0.875
12 PLS 0.605634 0.920635
13 TLP 0.605634 0.875
14 IN5 0.602941 0.84375
15 C6P 0.597222 0.920635
16 PPD 0.597222 0.920635
17 PY5 0.589041 0.865672
18 PLA 0.589041 0.865672
19 PMG 0.586667 0.84058
20 ILP 0.573333 0.848485
21 PDG 0.573333 0.892308
22 PGU 0.573333 0.892308
23 CBA 0.573333 0.835821
24 7XF 0.573333 0.892308
25 PMP 0.571429 0.825397
26 QLP 0.565789 0.84058
27 PMH 0.561644 0.679487
28 PY6 0.558442 0.84058
29 76U 0.558442 0.850746
30 PXP 0.555556 0.761905
31 PSZ 0.551282 0.774648
32 EA5 0.551282 0.852941
33 N5F 0.551282 0.878788
34 ORX 0.551282 0.878788
35 PL4 0.55 0.878788
36 33P 0.547945 0.80303
37 PL2 0.545455 0.760563
38 PE1 0.544304 0.878788
39 GT1 0.538462 0.686567
40 KAM 0.536585 0.823529
41 7TS 0.532468 0.753247
42 RW2 0.530864 0.909091
43 PXG 0.530864 0.833333
44 PLP 2KZ 0.513158 0.888889
45 DCS 0.506329 0.74026
46 AQ3 0.494253 0.865672
47 PPG 0.488095 0.850746
48 9YM 0.487805 0.808824
49 PL8 0.470588 0.833333
50 PLP ALO 0.461538 0.830769
51 1D0 0.460674 0.826087
52 0JO 0.460526 0.828125
53 7B9 0.45977 0.869565
54 PLR 0.446154 0.671875
55 AN7 0.44 0.746032
56 FOO 0.434211 0.78125
57 PLP 0.426471 0.714286
58 4LM 0.423077 0.784615
59 PZP 0.42029 0.71875
60 CAN PLP 0.418605 0.811594
61 LCS 0.416667 0.683544
62 GLY PLP 0.415584 0.753846
63 P0P 0.414286 0.714286
64 PLP SER 0.405063 0.753846
65 Z98 0.404762 0.80597
66 GAB PLP 0.404494 0.791045
67 GBC PLP 0.404494 0.791045
68 0LD 0.4 0.662791
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2HOX; Ligand: P1T; Similar sites found: 83
This union binding pocket(no: 1) in the query (biounit: 2hox.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4JE5 PMP 0.0000002935 0.63032 1.17096
2 4JE5 PLP 0.0000003013 0.62977 1.17096
3 1DJ9 KAM 0.000978 0.44562 1.5625
4 5IWQ PLP 0.0000002254 0.62629 1.63934
5 1AJS PLA 0.000000003092 0.6863 1.69903
6 1Z6K OAA 0.01297 0.41239 1.70648
7 1FC4 AKB PLP 0.002593 0.4187 1.74564
8 1ELU PDA 0.006288 0.40216 1.79487
9 3E2Y PMP 0.000000002591 0.62904 1.95122
10 1OXO IK2 0.000001174 0.41749 1.99501
11 2FYF PLP 0.0006897 0.47373 2.01005
12 2WK9 PLG 0.0006584 0.46507 2.05656
13 2WK9 PLP 0.0007266 0.46026 2.05656
14 4E3Q PMP 0.003085 0.43655 2.10773
15 2XBN PMP 0.002183 0.43272 2.10773
16 5DJ3 5DK 0.000000685 0.57228 2.12766
17 2XVD AS6 0.01098 0.40431 2.31788
18 1JS3 PLP 142 0.006336 0.40202 2.34192
19 3CQ5 PMP 0.0000000002863 0.61613 2.43902
20 5K8B PDG 0.007649 0.40382 2.48139
21 1B9I PXG 0.009944 0.40042 2.57732
22 2FNU PMP UD1 0.006914 0.42311 2.66667
23 4RKC PMP 0.0000001055 0.63241 2.76382
24 1TOI HCI 0.00001317 0.57576 2.77778
25 2TPL HPP 0.0009281 0.40455 3.27869
26 4XUR XYP XYP XYP XYP 0.01096 0.40003 3.31492
27 2R5C C6P 0.0000000001198 0.73746 3.51288
28 2R5E QLP 0.0000000001359 0.7351 3.51288
29 1GDE GLU PLP 0.000000001058 0.69292 3.59897
30 2R2N PMP 0.000000005769 0.70111 3.76471
31 2R2N KYN 0.00000002096 0.52298 3.76471
32 1CL2 PPG 0.007713 0.40019 3.79747
33 5W70 9YM 0.002379 0.4223 3.82022
34 3VP6 HLD 0.009154 0.40355 3.98126
35 2X5F PLP 0.000000001863 0.73617 4.21546
36 1LW4 TLP 0.002346 0.42057 4.32277
37 1LW4 PLP 0.001569 0.42056 4.32277
38 1U08 PLP 0.000000002562 0.61892 4.40415
39 5GVL PLG 0.005135 0.43228 4.44965
40 5GVL GI8 0.005135 0.43228 4.44965
41 1C7O PPG 0.00000001333 0.6306 4.51128
42 5W71 9YM 0.01504 0.41137 4.68384
43 5W71 PLP 0.005009 0.40308 4.68384
44 1E5F PLP 0.0001166 0.46473 4.70297
45 3WGC PLG 0.002903 0.41 5.57185
46 1YAA MAE 0.0001603 0.4198 5.58252
47 2AY3 MPP 0.00004799 0.47338 5.58376
48 3ZRR PXG 0.0009167 0.4402 5.72917
49 4ZM4 PLP 0.006543 0.41239 5.8548
50 3B1E P1T 0.000000002897 0.6393 5.86735
51 2ZC0 PMP 0.0000001444 0.60917 6.14251
52 5CQG 55C 0.006207 0.43559 6.32318
53 5FRE SIA GAL 0.01845 0.40856 7.2165
54 3PDB PMP 0.00000006157 0.5793 7.23192
55 3PD6 PMP 0.00000003729 0.57709 7.23192
56 3PD6 KYN 0.0002581 0.40725 7.23192
57 2CST MAE 0.001221 0.46735 8.0292
58 4M2K PLP 0.00000001243 0.57428 8.12808
59 5HJQ I3P 0.02505 0.40075 8.24468
60 4AZJ SEP PLP 0.001948 0.41382 8.33333
61 1DFO PLG 0.003328 0.416 8.39329
62 3EI9 PL6 0.0000000002685 0.65683 8.66511
63 1GCK ASP PLP 0.0000000001251 0.71432 9.09091
64 2ZYJ PGU 0.0000000005274 0.72923 9.36768
65 1UU1 PMP HSA 0.00000001854 0.61143 9.55224
66 5X2Z 3LM 0.00008077 0.49626 11.809
67 5X30 7XF 0.00007718 0.48423 11.809
68 5X30 4LM 0.0003129 0.46286 11.809
69 4R5Z PMP 0.00000006136 0.57928 12.2616
70 4R5Z SIN 0.0000001971 0.51639 12.2616
71 2Z9V PXM 0.00854 0.4244 12.5
72 4BG4 ARG 0.02134 0.40894 13.764
73 1GEX PLP HSA 0.00000009604 0.5398 14.6067
74 1V2F HCI 0.00007476 0.44411 14.9606
75 4IYO 0JO 0.0001973 0.46901 15.869
76 4IY7 0JO 0.0001725 0.46216 15.869
77 4IY7 KOU 0.0001831 0.4613 15.869
78 3FVU IAC 0.0001063 0.41041 16.8246
79 1M7Y PPG 0.000000002763 0.70501 18.7354
80 2X5D PLP 0.000000001452 0.57618 21.1165
81 1XI9 PLP 0.0000000007431 0.76867 22.1675
82 4FL0 PLP 0.00000001503 0.68156 33.7237
83 1LC8 33P 0.0000002723 0.51943 36.2637
Pocket No.: 2; Query (leader) PDB : 2HOX; Ligand: P1T; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2hox.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2HOX; Ligand: P1T; 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: 2hox.bio3) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2HOX; Ligand: P1T; 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: 2hox.bio3) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2HOX; Ligand: P1T; 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: 2hox.bio3) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2HOX; Ligand: P1T; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2hox.bio3) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2HOX; Ligand: P1T; Similar sites found: 4
This union binding pocket(no: 7) in the query (biounit: 2hox.bio2) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1PMO PLR 0.002348 0.40861 1.40515
2 1N5S ADL 0.00325 0.41142 5.35714
3 4J4H NAI 0.01744 0.41656 9.26641
4 4J4H 1J1 0.01744 0.41656 9.26641
Pocket No.: 8; Query (leader) PDB : 2HOX; Ligand: P1T; 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: 2hox.bio2) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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