Receptor
PDB id Resolution Class Description Source Keywords
1SC9 1.8 Å EC: 4.1.2.39 HYDROXYNITRILE LYASE FROM HEVEA BRASILIENSIS IN COMPLEX WITH NATURAL SUBSTRATE ACETONE CYANOHYDRIN HEVEA BRASILIENSIS ALPHA-BETA HYDROLASE FOLD SUBSTRATE COMPLEX CATALYTIC TRIA
Ref.: REACTION MECHANISM OF HYDROXYNITRILE LYASES OF THE ALPHA/BETA-HYDROLASE SUPERFAMILY: THE THREE-DIMENSI STRUCTURE OF THE TRANSIENT ENZYME-SUBSTRATE COMPLEX CERTIFIES THE CRUCIAL ROLE OF LYS236 J.BIOL.CHEM. V. 279 20501 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CNH A:300;
 Valid;
 none;
 submit data
85.104 C4 H7 N O CC(C)...
SO4 A:400;
A:401;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
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: CNH; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CNH 1 1
2 TAN 0.538462 0.642857
3 ICN 0.5 1
4 TBU 0.416667 0.714286
Similar Ligands (3D)
Ligand no: 1; Ligand: CNH; Similar ligands found: 176
No: Ligand Similarity coefficient
1 TB0 1.0000
2 VSO 1.0000
3 ETF 0.9907
4 HSW 0.9904
5 CHT 0.9668
6 MMQ 0.9610
7 2PA 0.9582
8 EFS 0.9572
9 03S 0.9554
10 2HP 0.9550
11 9XN 0.9541
12 XPO 0.9526
13 8FH 0.9524
14 TMO 0.9488
15 VX 0.9487
16 FUS 0.9482
17 BTL 0.9481
18 PO4 0.9481
19 GOL 0.9480
20 FPO 0.9478
21 BF4 0.9470
22 FJO 0.9441
23 ART 0.9436
24 GB 0.9432
25 ETM 0.9424
26 3GR 0.9420
27 GLV 0.9398
28 PPF 0.9396
29 61G 0.9369
30 TAY 0.9353
31 PPI 0.9353
32 PEJ 0.9352
33 WO6 0.9349
34 COM 0.9348
35 8X3 0.9306
36 TAU 0.9305
37 AOA 0.9292
38 BU4 0.9280
39 GOA 0.9276
40 POA 0.9272
41 2HE 0.9272
42 AKR 0.9270
43 LAC 0.9265
44 F50 0.9258
45 ALA 0.9248
46 NIE 0.9247
47 HVB 0.9236
48 F3V 0.9230
49 FAH 0.9229
50 2A3 0.9224
51 DZZ 0.9222
52 GXV 0.9219
53 P7I 0.9216
54 BMD 0.9214
55 9SB 0.9210
56 GLY 0.9209
57 HUI 0.9195
58 1BP 0.9190
59 SAR 0.9180
60 SMB 0.9175
61 1SP 0.9173
62 HIU 0.9163
63 ATO 0.9154
64 MGX 0.9153
65 2A1 0.9151
66 ABA 0.9151
67 CP2 0.9150
68 1AC 0.9145
69 NCM 0.9145
70 J3K 0.9140
71 TSZ 0.9140
72 DGY 0.9136
73 03W 0.9136
74 SER 0.9129
75 BUB 0.9128
76 R3W 0.9125
77 39J 0.9115
78 HAE 0.9113
79 TZZ 0.9102
80 THR 0.9099
81 4AX 0.9097
82 BXA 0.9088
83 MEU 0.9082
84 BAL 0.9076
85 NMU 0.9074
86 AGU 0.9065
87 3BB 0.9065
88 DSN 0.9064
89 NHY 0.9061
90 PXO 0.9056
91 PRI 0.9037
92 2RA 0.9017
93 MZY 0.9016
94 4MZ 0.9011
95 BUA 0.9009
96 1CB 0.8998
97 ALQ 0.8997
98 DBB 0.8992
99 A3B 0.8992
100 HLT 0.8990
101 6SP 0.8982
102 DMG 0.8979
103 2MZ 0.8971
104 1MZ 0.8969
105 DXX 0.8963
106 2AI 0.8962
107 MR3 0.8962
108 CYS 0.8952
109 3TR 0.8951
110 3OH 0.8950
111 3ZS 0.8948
112 5MP 0.8943
113 GBL 0.8940
114 PYR 0.8938
115 HBS 0.8930
116 3HR 0.8930
117 HOW 0.8923
118 DE2 0.8922
119 5KX 0.8922
120 BAQ 0.8919
121 DAL 0.8918
122 C2N 0.8917
123 HBR 0.8912
124 CP 0.8907
125 2OP 0.8904
126 JZ6 0.8903
127 HV2 0.8894
128 DCY 0.8876
129 BAE 0.8870
130 MLI 0.8867
131 MPD 0.8860
132 NAK 0.8854
133 BYZ 0.8853
134 XAP 0.8847
135 SSN 0.8846
136 192 0.8839
137 9A4 0.8830
138 ES3 0.8828
139 FCN 0.8824
140 MLA 0.8821
141 EGD 0.8820
142 3MT 0.8819
143 TF4 0.8817
144 OXM 0.8809
145 TFS 0.8800
146 OXL 0.8796
147 AMT 0.8795
148 MZ0 0.8795
149 S0H 0.8780
150 FMS 0.8774
151 PYM 0.8770
152 PRO 0.8755
153 OXD 0.8750
154 HGY 0.8737
155 PYZ 0.8732
156 ATQ 0.8730
157 3CL 0.8727
158 AKB 0.8716
159 OPE 0.8716
160 PAE 0.8711
161 PUT 0.8700
162 HSE 0.8700
163 BVG 0.8687
164 NVI 0.8687
165 TB6 0.8685
166 ASP 0.8664
167 DTL 0.8662
168 NVA 0.8658
169 ODV 0.8657
170 PRS 0.8652
171 7VD 0.8645
172 7EX 0.8633
173 PGA 0.8623
174 ACT 0.8552
175 C5J 0.8537
176 2IM 0.8525
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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