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: 70
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 PDD 0.623188 0.875
7 PDA 0.623188 0.875
8 PP3 0.623188 0.875
9 IK2 0.614286 0.850746
10 TLP 0.605634 0.875
11 2BO 0.605634 0.875
12 PLS 0.605634 0.920635
13 2BK 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 LPI 0.586667 0.828571
20 PMG 0.586667 0.84058
21 PGU 0.573333 0.892308
22 7XF 0.573333 0.892308
23 CBA 0.573333 0.835821
24 ILP 0.573333 0.848485
25 PDG 0.573333 0.892308
26 PMP 0.571429 0.825397
27 QLP 0.565789 0.84058
28 PMH 0.561644 0.679487
29 PY6 0.558442 0.84058
30 76U 0.558442 0.850746
31 PXP 0.555556 0.761905
32 ORX 0.551282 0.878788
33 N5F 0.551282 0.878788
34 EA5 0.551282 0.852941
35 PSZ 0.551282 0.774648
36 PL4 0.55 0.878788
37 33P 0.547945 0.80303
38 PL2 0.545455 0.760563
39 PE1 0.544304 0.878788
40 GT1 0.538462 0.686567
41 KAM 0.536585 0.823529
42 7TS 0.532468 0.753247
43 RW2 0.530864 0.909091
44 PXG 0.530864 0.833333
45 PLP 2KZ 0.513158 0.888889
46 DCS 0.506329 0.74026
47 AQ3 0.494253 0.865672
48 PPG 0.488095 0.850746
49 9YM 0.487805 0.808824
50 PL8 0.470588 0.833333
51 RMT 0.465116 0.820895
52 1D0 0.460674 0.826087
53 0JO 0.460526 0.828125
54 7B9 0.45977 0.869565
55 PLR 0.446154 0.671875
56 AN7 0.44 0.746032
57 FOO 0.434211 0.78125
58 CAN PLP 0.430233 0.8
59 PLP 0.426471 0.714286
60 EVM 0.425 0.787879
61 4LM 0.423077 0.784615
62 PZP 0.42029 0.71875
63 LCS 0.416667 0.683544
64 P0P 0.414286 0.714286
65 FEV 0.4125 0.772727
66 Z98 0.404762 0.80597
67 GBC PLP 0.404494 0.791045
68 GAB PLP 0.404494 0.791045
69 0LD 0.4 0.662791
70 F0G 0.4 0.738462
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2HOX; Ligand: P1T; Similar sites found with APoc: 10
This union binding pocket(no: 1) in the query (biounit: 2hox.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 5VEQ PMP 1.94647
2 2R5C C6P 3.51288
3 2R5E QLP 3.51288
4 2R2N PMP 3.76471
5 2X5F PLP 4.21546
6 3EI9 PL6 8.66511
7 1GCK ASP PLP 9.09091
8 2ZYJ PGU 9.36768
9 1M7Y PPG 18.7354
10 1XI9 PLP 22.1675
Pocket No.: 2; Query (leader) PDB : 2HOX; Ligand: P1T; 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: 2hox.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2HOX; Ligand: P1T; 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: 2hox.bio3) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2HOX; Ligand: P1T; 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: 2hox.bio3) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2HOX; Ligand: P1T; 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: 2hox.bio3) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2HOX; Ligand: P1T; 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: 2hox.bio3) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2HOX; Ligand: P1T; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2hox.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2HOX; Ligand: P1T; Similar sites found with APoc: 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 Sequence Similarity
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