Receptor
PDB id Resolution Class Description Source Keywords
1GXS 2.3 Å EC: 4.1.2.11 CRYSTAL STRUCTURE OF HYDROXYNITRILE LYASE FROM SORGHUM BICOLOR IN COMPLEX WITH INHIBITOR BENZOIC ACID: A NOVEL C YANOGENIC ENZYME SORGHUM BICOLOR LYASE INHIBITOR COMPLEX CYANOGENESIS MECHANISM
Ref.: CRYSTAL STRUCTURE OF HYDROXYNITRILE LYASE FROM SORGHUM BICOLOR IN COMPLEX WITH THE INHIBITOR BENZOIC ACID: A NOVEL CYANOGENIC ENZYME BIOCHEMISTRY V. 41 12043 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BEZ A:601;
C:602;
Valid;
Valid;
none;
none;
submit data
122.121 C7 H6 O2 c1ccc...
DKA A:701;
C:702;
Valid;
Valid;
none;
none;
submit data
172.265 C10 H20 O2 CCCCC...
NAG B:1310;
D:1310;
Part of Protein;
Part of Protein;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG FUL NAG A:1117;
C:1117;
Part of Protein;
Part of Protein;
none;
none;
submit data n/a n/a n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1GXS 2.3 Å EC: 4.1.2.11 CRYSTAL STRUCTURE OF HYDROXYNITRILE LYASE FROM SORGHUM BICOLOR IN COMPLEX WITH INHIBITOR BENZOIC ACID: A NOVEL C YANOGENIC ENZYME SORGHUM BICOLOR LYASE INHIBITOR COMPLEX CYANOGENESIS MECHANISM
Ref.: CRYSTAL STRUCTURE OF HYDROXYNITRILE LYASE FROM SORGHUM BICOLOR IN COMPLEX WITH THE INHIBITOR BENZOIC ACID: A NOVEL CYANOGENIC ENZYME BIOCHEMISTRY V. 41 12043 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1GXS - DKA C10 H20 O2 CCCCCCCCCC....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1GXS - DKA C10 H20 O2 CCCCCCCCCC....
2 1BCR - ARG C6 H15 N4 O2 C(C[C@@H](....
3 1BCS - ARG C6 H15 N4 O2 C(C[C@@H](....
4 1WHT Ki = 0.2 mM BZS C11 H12 O4 c1ccc(cc1)....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1GXS - DKA C10 H20 O2 CCCCCCCCCC....
2 1BCR - ARG C6 H15 N4 O2 C(C[C@@H](....
3 1BCS - ARG C6 H15 N4 O2 C(C[C@@H](....
4 1WHT Ki = 0.2 mM BZS C11 H12 O4 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BEZ; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 BEZ 1 1
2 8OZ 0.517241 0.625
3 8G0 0.481481 0.714286
4 1Y6 0.464286 0.666667
5 NIO 0.433333 0.625
6 PHB 0.428571 0.625
7 PHT 0.423077 0.625
8 3HB 0.419355 0.625
9 MBO 0.413793 0.769231
10 4MA 0.413793 0.909091
11 Z82 0.413793 0.666667
12 174 0.413793 0.666667
13 3BZ 0.40625 0.666667
Ligand no: 2; Ligand: DKA; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 MYR 1 1
2 EW8 1 1
3 TDA 1 1
4 F15 1 1
5 PLM 1 1
6 STE 1 1
7 X90 1 1
8 DAO 1 1
9 KNA 1 1
10 DCR 1 1
11 F23 1 1
12 11A 1 1
13 DKA 1 1
14 OCA 0.956522 1
15 SHV 0.833333 0.952381
16 KTC 0.793103 0.875
17 AZ1 0.73913 0.64
18 6NA 0.72 0.904762
19 ELA 0.71875 0.954545
20 OLA 0.71875 0.954545
21 NER 0.71875 0.954545
22 VCA 0.666667 0.954545
23 PAM 0.666667 0.954545
24 PML 0.625 0.6
25 3LA 0.606061 0.8
26 LEA 0.6 0.809524
27 MYZ 0.588235 0.909091
28 12H 0.586207 0.615385
29 ODD 0.567568 0.913043
30 BRC 0.566667 0.666667
31 14V 0.555556 0.740741
32 M12 0.545455 0.869565
33 14U 0.542857 0.703704
34 EIC 0.538462 0.913043
35 EOD 0.538462 0.7
36 D0G 0.5 0.954545
37 BMJ 0.5 0.954545
38 BNV 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 FTT 0.459459 0.807692
42 HXD 0.459459 0.807692
43 56S 0.459459 0.653846
44 ODT 0.452381 0.782609
45 3X1 0.444444 0.818182
46 LNL 0.44186 0.826087
47 9J6 0.441176 0.666667
48 OOA 0.441176 0.76
49 CUY 0.435897 0.68
50 6UL 0.435897 0.68
51 CNS 0.435897 0.68
52 5UF 0.432432 0.807692
53 243 0.428571 0.807692
54 1QW 0.418605 0.606061
55 GYM 0.418605 0.606061
56 O8N 0.413793 0.75
57 1DO 0.413793 0.75
58 PL3 0.413793 0.75
59 OC9 0.413793 0.75
60 DE1 0.413793 0.75
61 F09 0.413793 0.75
62 T25 0.403846 0.677419
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1GXS; Ligand: DKA; 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: 1gxs.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1GXS; Ligand: DKA; 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: 1gxs.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1GXS; Ligand: BEZ; 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: 1gxs.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1GXS; Ligand: BEZ; 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: 1gxs.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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