Receptor
PDB id Resolution Class Description Source Keywords
1YB7 1.76 Å EC: 4.1.2.39 HYDROXYNITRILE LYASE FROM HEVEA BRASILIENSIS IN COMPLEX WITH DIMETHYL-2-HYDROXY-BUTYRONITRILE HEVEA BRASILIENSIS ALPHA-BETA HYDROLASE FOLD; SUBSTRATE COMPLEX; CATALYTIC TRIA
Ref.: STRUCTURAL DETERMINANTS OF THE ENANTIOSELECTIVITY O HYDROXYNITRILE LYASE FROM HEVEA BRASILIENSIS J.BIOTECHNOL. V. 129 87 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ICN A:300;
 Valid;
 none;
 submit data
113.158 C6 H11 N O CC(C)...
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...
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: ICN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 ICN 1 1
2 CNH 0.5 1
Similar Ligands (3D)
Ligand no: 1; Ligand: ICN; Similar ligands found: 275
No: Ligand Similarity coefficient
1 CYS 0.9509
2 TAY 0.9507
3 SER 0.9475
4 23B 0.9423
5 HSE 0.9374
6 QFH 0.9369
7 WTZ 0.9362
8 PPF 0.9351
9 THR 0.9319
10 DXX 0.9317
11 SMB 0.9308
12 DSN 0.9294
13 2KT 0.9291
14 DE2 0.9290
15 HIU 0.9277
16 DAB 0.9273
17 KG7 0.9264
18 03W 0.9264
19 DGY 0.9264
20 HUI 0.9263
21 3PY 0.9261
22 AKB 0.9251
23 MRY 0.9243
24 192 0.9236
25 2RA 0.9234
26 A3B 0.9222
27 HLT 0.9220
28 C2N 0.9198
29 DPF 0.9193
30 CHT 0.9192
31 DCY 0.9191
32 ILE 0.9179
33 DBB 0.9169
34 NVA 0.9163
35 ABA 0.9162
36 9X7 0.9160
37 39J 0.9153
38 DCD 0.9151
39 HCS 0.9140
40 ALO 0.9137
41 1AC 0.9136
42 HDA 0.9126
43 SSN 0.9122
44 DZZ 0.9121
45 FCN 0.9120
46 8X3 0.9114
47 ASN 0.9113
48 P7I 0.9112
49 HZP 0.9089
50 FMS 0.9084
51 HV2 0.9081
52 VAL 0.9078
53 NXA 0.9072
54 9TY 0.9070
55 40O 0.9070
56 EDG 0.9068
57 ODV 0.9066
58 DTL 0.9065
59 FW5 0.9055
60 69O 0.9052
61 COM 0.9045
62 ASP 0.9043
63 MLT 0.9039
64 NCM 0.9035
65 DAS 0.9035
66 ETF 0.9035
67 RUU 0.9034
68 1SP 0.9032
69 PCA 0.9031
70 GOL 0.9025
71 PYR 0.9017
72 VX 0.9015
73 LER 0.9014
74 TFS 0.9010
75 PRI 0.9004
76 ALA 0.8996
77 HYP 0.8993
78 TAU 0.8993
79 LMR 0.8992
80 9SB 0.8992
81 PAF 0.8988
82 HSW 0.8976
83 MB3 0.8972
84 CSS 0.8968
85 MLI 0.8967
86 KIV 0.8962
87 THE 0.8956
88 OXL 0.8955
89 MLA 0.8951
90 OXM 0.8943
91 TZZ 0.8942
92 2HE 0.8942
93 9YL 0.8940
94 23W 0.8940
95 DMV 0.8936
96 PRO 0.8933
97 R2B 0.8932
98 LAC 0.8930
99 POA 0.8923
100 IPH 0.8923
101 DTU 0.8922
102 IOM 0.8921
103 OXD 0.8921
104 3GR 0.8916
105 CP 0.8913
106 VSO 0.8913
107 LDU 0.8912
108 AC5 0.8911
109 1AB 0.8909
110 PAE 0.8904
111 CEJ 0.8900
112 BAE 0.8896
113 VAH 0.8895
114 CRN 0.8894
115 IMR 0.8894
116 2OP 0.8892
117 MAK 0.8885
118 NVI 0.8884
119 DPJ 0.8879
120 ALQ 0.8879
121 ETM 0.8878
122 98J 0.8877
123 MLM 0.8875
124 SVJ 0.8874
125 TFB 0.8865
126 BDR 0.8865
127 3HR 0.8865
128 8FH 0.8865
129 2PC 0.8864
130 JZ3 0.8858
131 OAA 0.8858
132 280 0.8857
133 278 0.8856
134 RBL 0.8855
135 MMZ 0.8855
136 HGY 0.8836
137 PBE 0.8835
138 R1X 0.8833
139 286 0.8831
140 TAN 0.8828
141 DAL 0.8825
142 DMG 0.8823
143 TB6 0.8821
144 3SY 0.8821
145 4AX 0.8821
146 KSW 0.8819
147 HBS 0.8817
148 SYN 0.8816
149 26D 0.8813
150 FPI 0.8812
151 URA 0.8809
152 KPL 0.8809
153 FLA 0.8804
154 RSF 0.8804
155 TMH 0.8800
156 GXV 0.8798
157 AMC 0.8796
158 282 0.8796
159 HBR 0.8795
160 MET 0.8795
161 FUM 0.8793
162 ITN 0.8792
163 CXL 0.8792
164 NAK 0.8791
165 BEW 0.8790
166 MEU 0.8784
167 RP7 0.8782
168 HBX 0.8781
169 BUA 0.8781
170 MEV 0.8778
171 2IM 0.8778
172 SIN 0.8778
173 AAE 0.8775
174 CYH 0.8774
175 A2Q 0.8773
176 AOA 0.8771
177 BML 0.8770
178 3ZQ 0.8769
179 CAQ 0.8767
180 BVG 0.8764
181 H3M 0.8762
182 FPY 0.8759
183 ABN 0.8759
184 HY3 0.8758
185 HPY 0.8755
186 NEQ 0.8754
187 IQ0 0.8753
188 4CH 0.8753
189 4JU 0.8751
190 MZ0 0.8751
191 XLS 0.8748
192 HAI 0.8748
193 0R0 0.8748
194 OEM 0.8747
195 NMG 0.8746
196 NK 0.8746
197 NIS 0.8744
198 1MR 0.8743
199 HSL 0.8737
200 CNL 0.8735
201 7EX 0.8733
202 R8A 0.8732
203 AHR 0.8730
204 ECE 0.8730
205 PYJ 0.8729
206 ROR 0.8728
207 2HA 0.8726
208 32O 0.8724
209 HVQ 0.8723
210 BUO 0.8723
211 BAL 0.8722
212 COI 0.8721
213 BU4 0.8720
214 IHG 0.8717
215 FUB 0.8717
216 MMQ 0.8717
217 TB0 0.8716
218 HYN 0.8715
219 BUB 0.8714
220 OHG 0.8713
221 BUQ 0.8711
222 TNE 0.8711
223 BVC 0.8711
224 CRS 0.8709
225 2MH 0.8709
226 2AS 0.8701
227 CIZ 0.8700
228 DUC 0.8696
229 APY 0.8694
230 SRT 0.8692
231 S0H 0.8691
232 51F 0.8687
233 IVA 0.8687
234 MPD 0.8682
235 TAR 0.8678
236 25T 0.8676
237 MAE 0.8676
238 YHO 0.8675
239 93B 0.8671
240 NBE 0.8670
241 B24 0.8670
242 ICC 0.8669
243 XIX 0.8664
244 PAV 0.8647
245 ABE 0.8646
246 8EZ 0.8642
247 PTO 0.8642
248 RIP 0.8641
249 4XX 0.8640
250 SAR 0.8637
251 V1L 0.8633
252 TLA 0.8627
253 LRH 0.8623
254 CAM 0.8622
255 JZ1 0.8620
256 MZY 0.8616
257 RIB 0.8611
258 1DU 0.8610
259 L60 0.8609
260 D2P 0.8608
261 PUT 0.8606
262 2EZ 0.8599
263 3OH 0.8594
264 2DR 0.8588
265 1DH 0.8586
266 Z6J 0.8583
267 TF4 0.8582
268 9CL 0.8575
269 EFS 0.8571
270 GG6 0.8569
271 1CB 0.8566
272 TZE 0.8542
273 XYS 0.8536
274 MRZ 0.8535
275 C5J 0.8534
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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