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Receptor
PDB id Resolution Class Description Source Keywords
5YAS 2.2 Å EC: 4.1.2.39 HYDROXYNITRILE LYASE COMPLEXED WITH HEXAFLUOROACETONE HEVEA BRASILIENSIS OXYNITRILASE CYANOGENESIS CYANOHYDRIN FORMATION LYASE
Ref.: THREE-DIMENSIONAL STRUCTURES OF ENZYME-SUBSTRATE CO OF THE HYDROXYNITRILE LYASE FROM HEVEA BRASILIENSIS PROTEIN SCI. V. 8 1990 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAC A:300;
Valid;
none;
Ki = 0.55 mM
184.037 C3 H2 F6 O2 C(C(F...
SO4 A:400;
A:401;
A:402;
A:403;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5YAS 2.2 Å EC: 4.1.2.39 HYDROXYNITRILE LYASE COMPLEXED WITH HEXAFLUOROACETONE HEVEA BRASILIENSIS OXYNITRILASE CYANOGENESIS CYANOHYDRIN FORMATION LYASE
Ref.: THREE-DIMENSIONAL STRUCTURES OF ENZYME-SUBSTRATE CO OF THE HYDROXYNITRILE LYASE FROM HEVEA BRASILIENSIS PROTEIN SCI. V. 8 1990 1999
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1YAS - HIS C6 H10 N3 O2 c1c([nH+]c....
2 1YB7 - ICN C6 H11 N O CC(C)[C@@]....
3 1SC9 - CNH C4 H7 N O CC(C)(C#N)....
4 1YB6 - MNN C8 H7 N O c1ccc(cc1)....
5 5YAS Ki = 0.55 mM FAC C3 H2 F6 O2 C(C(F)(F)F....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1EB9 - HBA C7 H6 O2 c1cc(ccc1C....
2 1E8D - CNH C4 H7 N O CC(C)(C#N)....
3 1DWQ - ATO C3 H5 Cl O CC(=O)CCl
4 1YAS - HIS C6 H10 N3 O2 c1c([nH+]c....
5 1YB7 - ICN C6 H11 N O CC(C)[C@@]....
6 1SC9 - CNH C4 H7 N O CC(C)(C#N)....
7 1YB6 - MNN C8 H7 N O c1ccc(cc1)....
8 5YAS Ki = 0.55 mM FAC C3 H2 F6 O2 C(C(F)(F)F....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1EB9 - HBA C7 H6 O2 c1cc(ccc1C....
2 1E8D - CNH C4 H7 N O CC(C)(C#N)....
3 1DWQ - ATO C3 H5 Cl O CC(=O)CCl
4 1YAS - HIS C6 H10 N3 O2 c1c([nH+]c....
5 1YB7 - ICN C6 H11 N O CC(C)[C@@]....
6 1SC9 - CNH C4 H7 N O CC(C)(C#N)....
7 1YB6 - MNN C8 H7 N O c1ccc(cc1)....
8 5YAS Ki = 0.55 mM FAC C3 H2 F6 O2 C(C(F)(F)F....
9 1Y7I Kd = 90 nM SAL C7 H6 O3 c1ccc(c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FAC; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 FAC 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5YAS; Ligand: FAC; Similar sites found with APoc: 61
This union binding pocket(no: 1) in the query (biounit: 5yas.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1C3V NDP 1.63265
2 2WKW W22 1.94553
3 3CH6 NAP 1.94553
4 3CH6 311 1.94553
5 1WM1 PTB 1.94553
6 5AAV GW5 1.98413
7 1OW4 2AN 2.32558
8 5J5Z FAD 2.33463
9 4Y30 49L 2.33463
10 3MHA Z69 2.46305
11 1A8S PPI 2.72374
12 2VRQ XYP XYP AHR 3.11284
13 1V8B ADN 3.11284
14 1U3R 338 3.3195
15 5XH2 NPO 3.50195
16 5U97 PIT 3.50195
17 3UG4 AHR 3.50195
18 5ZRR 9J3 3.89105
19 1RWQ 5AP 3.89105
20 1LBT T80 3.89105
21 1WHT BZS 3.92157
22 3DBX PLM 4.0404
23 6C3C EJ1 4.66926
24 1DQX BMP 4.66926
25 1ERB ETR 4.91803
26 3EYA TDP 5.10018
27 3L9R L9R 5.10204
28 4NPL AKG 5.2
29 3JRS A8S 5.28846
30 4XQM MAN 5.31915
31 5DY5 5GR 5.44747
32 1JT2 FER 5.44747
33 6A5Y 9CR 5.46218
34 4POJ 2VP 5.62771
35 2RHW C0E 5.83658
36 3FYP PEP 6.22568
37 2OG7 SIN 6.22568
38 2C1P FNZ 6.45161
39 4OCJ NDG 6.61479
40 2OCI TYC 6.69291
41 1MH5 HAL 7.3913
42 1MJJ HAL 7.48899
43 4UHF BUA 8.17121
44 4LXH C1E 8.94942
45 3MDV CL6 9.72763
46 2WTN FER 10.3586
47 1XRO LEU 10.5058
48 4RJD TFP 10.6061
49 2ZJ1 ARJ 11.6732
50 2ZJ1 NAD 11.6732
51 3SM2 478 12.1212
52 2WUF KEM 13.6187
53 3QM1 ZYC 13.6187
54 1ZB6 DIN 13.6187
55 5CXX FER 14.0078
56 1A8U BEZ 15.5642
57 1IUP ALQ 18.2879
58 5ZUN 9JX 19.4553
59 5AM1 I5T 20.6226
60 5JIB OIA 20.6226
61 4X6X S74 47.8599
Pocket No.: 2; Query (leader) PDB : 5YAS; Ligand: FAC; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 5yas.bio3) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5Z20 OXM 3.89105
2 1KEW TYD 6.22568
3 1KEW NAD 6.22568
Pocket No.: 3; Query (leader) PDB : 5YAS; Ligand: FAC; 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: 5yas.bio3) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5YAS; Ligand: FAC; Similar sites found with APoc: 5
This union binding pocket(no: 4) in the query (biounit: 5yas.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2QZO KN1 1.94553
2 1QW9 KHP 2.72374
3 4L80 OXL 3.50195
4 4M8E 29V 5.62771
5 4QWT ACD 9.33852
Pocket No.: 5; Query (leader) PDB : 5YAS; Ligand: FAC; 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: 5yas.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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