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 (2D)
Ligand no: 1; Ligand: FAC; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 FAC 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: FAC; Similar ligands found: 134
No: Ligand Similarity coefficient
1 911 0.9467
2 PAV 0.9300
3 BFM 0.9297
4 FLA 0.9278
5 23B 0.9201
6 QFH 0.9160
7 WTZ 0.9157
8 PBE 0.9112
9 TLA 0.9105
10 GG6 0.9056
11 9TY 0.9041
12 DMV 0.9039
13 CNL 0.9034
14 DAS 0.9034
15 OFQ 0.9029
16 SVJ 0.9025
17 PAF 0.9023
18 RSF 0.8998
19 TMH 0.8987
20 LMR 0.8986
21 AC5 0.8976
22 CAM 0.8968
23 THR 0.8947
24 ACH 0.8943
25 CAE 0.8941
26 OAF 0.8938
27 RBL 0.8936
28 TAR 0.8932
29 VAL 0.8921
30 1DQ 0.8913
31 MLT 0.8907
32 HZP 0.8902
33 ASP 0.8901
34 SRT 0.8888
35 0MK 0.8882
36 I2M 0.8881
37 RUU 0.8881
38 OAA 0.8876
39 ADO 0.8875
40 ASN 0.8872
41 DXX 0.8865
42 KPL 0.8864
43 RIP 0.8853
44 192 0.8851
45 LEU 0.8846
46 PEP 0.8841
47 THE 0.8841
48 308 0.8838
49 YHO 0.8835
50 AI2 0.8833
51 RIB 0.8830
52 LRH 0.8829
53 GLU 0.8829
54 BDR 0.8802
55 CGB 0.8795
56 XLS 0.8790
57 KIV 0.8785
58 FUB 0.8780
59 SIN 0.8779
60 HYP 0.8774
61 FUF 0.8773
62 XYP 0.8772
63 FUL 0.8768
64 CAH 0.8762
65 SOE 0.8761
66 4PW 0.8759
67 1U5 0.8758
68 PRO 0.8755
69 NHC 0.8755
70 TFB 0.8751
71 PCA 0.8748
72 UYA 0.8745
73 3DY 0.8744
74 HY3 0.8742
75 2AS 0.8740
76 PPV 0.8740
77 ICF 0.8739
78 Z6J 0.8734
79 TCM 0.8733
80 AKB 0.8733
81 2PN 0.8710
82 ARA 0.8702
83 ARB 0.8700
84 ALO 0.8699
85 LDU 0.8697
86 XYS 0.8697
87 RAM 0.8695
88 PGA 0.8692
89 YTB 0.8691
90 ADE 0.8689
91 6HQ 0.8686
92 SNE 0.8682
93 XUL 0.8679
94 ABE 0.8679
95 CP 0.8673
96 POP 0.8670
97 2BN 0.8660
98 FUC 0.8654
99 ADM 0.8650
100 MAE 0.8647
101 98J 0.8632
102 IOM 0.8623
103 CRN 0.8621
104 PAE 0.8620
105 BDF 0.8619
106 ENL 0.8619
107 TNE 0.8618
108 3V4 0.8617
109 3PG 0.8617
110 ITN 0.8612
111 DFU 0.8610
112 GLL 0.8607
113 VAH 0.8601
114 HIO 0.8601
115 DPR 0.8597
116 ILE 0.8595
117 MAK 0.8591
118 0CT 0.8591
119 BMA 0.8590
120 PTO 0.8580
121 FCN 0.8580
122 OEM 0.8577
123 CIZ 0.8572
124 8EZ 0.8570
125 HSE 0.8563
126 2PG 0.8561
127 GVH 0.8561
128 0R1 0.8552
129 NCM 0.8550
130 SEJ 0.8550
131 BZI 0.8548
132 BZF 0.8546
133 BAE 0.8536
134 LZ1 0.8531
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5yas.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; 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: 2) in the query (biounit: 5yas.bio3) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5yas.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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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