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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: 120
This union binding pocket(no: 1) in the query (biounit: 2hox.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 4JE5 PMP 1.17096
2 4JE5 PLP 1.17096
3 1PMO PLR 1.40515
4 1DJ9 KAM 1.5625
5 5IWQ PLP 1.63934
6 1AJS PLA 1.69903
7 1Z6K OAA 1.70648
8 1FC4 AKB PLP 1.74564
9 1ELU PDA 1.79487
10 5VEQ PMP 1.94647
11 4HWS 1B3 1.94647
12 1OXO IK2 1.99501
13 2FYF PLP 2.01005
14 1O69 X04 2.03046
15 2WK9 PLG 2.05656
16 2WK9 PLP 2.05656
17 4E3Q PMP 2.10773
18 2XBN PMP 2.10773
19 6C92 EQJ 2.12766
20 6C9B EGV 2.12766
21 6C8T EQJ 2.12766
22 6C92 EGV 2.12766
23 6DND PLP 2.18978
24 1JS3 PLP 142 2.34192
25 3CQ5 PMP 2.43902
26 5K8B PDG 2.48139
27 3NUB UD0 2.50696
28 5TXR PLP 2.57611
29 1B9I PXG 2.57732
30 3ZQE DXC 2.62295
31 2FNU PMP UD1 2.66667
32 6CZY PMP 2.76243
33 4RKC PMP 2.76382
34 1TOI HCI 2.77778
35 6CD1 PLS 2.8103
36 6CD1 PLG 2.8103
37 4BA5 PXG 2.83224
38 3G3N TC8 3.14465
39 6ECG PM9 3.27869
40 2TPL HPP 3.27869
41 4XUR XYP XYP XYP XYP 3.31492
42 2R5C C6P 3.51288
43 2R5E QLP 3.51288
44 1GDE GLU PLP 3.59897
45 6C3C EJ1 3.63196
46 5YKT PMP 3.74707
47 2R2N PMP 3.76471
48 2R2N KYN 3.76471
49 1CL2 PPG 3.79747
50 5W70 9YM 3.82022
51 4HVK PMP 3.9267
52 3VP6 HLD 3.98126
53 4E1O PLP PVH 3.98126
54 2X5F PLP 4.21546
55 1LW4 PLP 4.32277
56 1LW4 TLP 4.32277
57 1U08 PLP 4.40415
58 5GVL GI8 4.44965
59 5GVL PLG 4.44965
60 6EWR PMP 4.44965
61 1C7O PPG 4.51128
62 5W71 9YM 4.68384
63 5W71 PLP 4.68384
64 1E5F PLP 4.70297
65 5W19 9TD 5.15223
66 5T4J PLP ABU 5.20548
67 4DXJ 0M9 5.52486
68 3WGC PLG 5.57185
69 1YAA MAE 5.58252
70 2AY3 MPP 5.58376
71 1F6D UDP 5.58511
72 4LNL PLG 5.70571
73 4LNL 2BO 5.70571
74 4LNL 2BK 5.70571
75 3ZRR PXG 5.72917
76 4ZM4 PLP 5.8548
77 2ZC0 PMP 6.14251
78 5CQG 55C 6.32318
79 5FRE SIA GAL 7.2165
80 3PD6 PMP 7.23192
81 3PDB PMP 7.23192
82 3PD6 KYN 7.23192
83 3A23 GAL 7.25995
84 4WXG 2BO 7.47664
85 2CST MAE 8.0292
86 4M2K PLP 8.12808
87 5HJQ I3P 8.24468
88 4AZJ SEP PLP 8.33333
89 1DFO PLG 8.39329
90 3EI9 PL6 8.66511
91 5M3Z PLP 9.04523
92 5M3Z PY6 9.04523
93 5M3Z NLE 9.04523
94 1GCK ASP PLP 9.09091
95 2ZYJ PGU 9.36768
96 1QPR PHT 9.50704
97 1UU1 PMP HSA 9.55224
98 1MDZ PLP 9.66921
99 1MDZ DCS 9.66921
100 4ZAH T5K 11.6162
101 5X30 7XF 11.809
102 5X30 4LM 11.809
103 5X2Z 3LM 11.809
104 6FYQ PLP 12.178
105 4R5Z PMP 12.2616
106 4R5Z SIN 12.2616
107 2Z9V PXM 12.5
108 4BG4 ARG 13.764
109 1GEX PLP HSA 14.6067
110 1V2F HCI 14.9606
111 4IY7 0JO 15.869
112 4IY7 KOU 15.869
113 4IYO 0JO 15.869
114 3FVU IAC 16.8246
115 1M7Y PPG 18.7354
116 1ZEI CRS 20.7547
117 2X5D PLP 21.1165
118 1XI9 PLP 22.1675
119 4FL0 PLP 33.7237
120 1LC8 33P 36.2637
Pocket No.: 2; Query (leader) PDB : 2HOX; Ligand: P1T; Similar sites found with APoc: 12
This union binding pocket(no: 2) in the query (biounit: 2hox.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1S16 ANP 1.53846
2 2PO3 T4K 2.12264
3 2OGA PGU 2.25564
4 3NW7 LGV 3.58306
5 1II5 GLU 5.15021
6 1YIQ PQQ 5.38642
7 1QH9 LAC 5.60345
8 6BSX E7S 6.17978
9 4J4H 1J1 9.26641
10 4J4H NAI 9.26641
11 2Q46 NAP 10.2767
12 3E5A VX6 25
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: 7
This union binding pocket(no: 5) in the query (biounit: 2hox.bio3) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3DR4 G4M 1.27877
2 3K3G MMU 2.64706
3 5MUJ RAM ARA RAM 8OQ RAM GAL XXM 8PK 2.88714
4 1N5S ADL 5.35714
5 3W6G FLC 6.48148
6 2C91 TLA 9.76331
7 5O0J 8BR 11.0375
Pocket No.: 6; Query (leader) PDB : 2HOX; Ligand: P1T; Similar sites found with APoc: 6
This union binding pocket(no: 6) in the query (biounit: 2hox.bio3) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 6F3G CJN 2.37288
2 5AWQ GLC GLC 3.27869
3 4ZJS 4P0 3.91304
4 3OYW TDG 6.71642
5 4OSP 2V4 9.5057
6 4JX1 CAH 9.73451
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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