Receptor
PDB id Resolution Class Description Source Keywords
1DWQ 2.2 Å EC: 4.2.1.37 CRYSTAL STRUCTURE OF HYDROXYNITRILE LYASE FROM MANIHOT ESCUL COMPLEX WITH SUBSTRATES ACETONE AND CHLOROACETONE:IMPLICATIT HE MECHANISM OF CYANOGENESIS MANIHOT ESCULENTA HYDROXYNITRILE LYASE CHLOROACETONE COMPLEX
Ref.: STRUCTURE OF HYDROXYNITRILE LYASE FROM MANIHOT ESCU COMPLEX WITH SUBSTRATES ACETONE AND CHLOROACETONE: IMPLICATIONS FOR THE MECHANISM OF CYANOGENESIS ACTA CRYSTALLOGR.,SECT.D V. 57 194 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ATO A:1259;
 Valid;
 none;
 submit data
92.524 C3 H5 Cl O CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1EB9 2.1 Å EC: 4.2.1.37 STRUCTURE DETERMINANTS OF SUBSTRATE SPECIFICITY OF HYDROXYNI LYASE FROM MANIHOT ESCULENTA MANIHOT ESCULENTA LYASE HYDROXYNITRILE LYASE SUBSTRATE SPECIFICITY ACTIVE-STUNNEL MUTANT
Ref.: STRUCTURE DETERMINANTS OF SUBSTRATE SPECIFICITY OF HYDROXYNITRILE LYASE FROM MANIHOT ESCULENTA. PROTEIN SCI. V. 11 65 2002
Members (3)
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
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: ATO; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ATO 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: ATO; Similar ligands found: 217
No: Ligand Similarity coefficient
1 F3V 1.0000
2 AKR 1.0000
3 PPI 1.0000
4 NMU 1.0000
5 FAH 1.0000
6 GOA 1.0000
7 1BP 1.0000
8 GLY 0.9993
9 HVB 0.9970
10 GLV 0.9965
11 NIE 0.9961
12 61G 0.9961
13 R3W 0.9942
14 F50 0.9933
15 MGX 0.9933
16 ALA 0.9932
17 BRP 0.9915
18 TSZ 0.9914
19 HAE 0.9886
20 AGU 0.9872
21 2A1 0.9871
22 CP2 0.9859
23 TCV 0.9850
24 NHY 0.9826
25 J3K 0.9760
26 BXA 0.9760
27 2A3 0.9689
28 PXO 0.9644
29 AOA 0.9620
30 CYS 0.9617
31 GOL 0.9601
32 BAL 0.9540
33 BUA 0.9532
34 ABA 0.9514
35 LAC 0.9501
36 3GR 0.9492
37 NIS 0.9490
38 MEU 0.9459
39 NAK 0.9446
40 2OP 0.9443
41 HBS 0.9437
42 BU4 0.9429
43 OXM 0.9424
44 PYR 0.9421
45 SAR 0.9411
46 GXV 0.9408
47 9A4 0.9406
48 BRJ 0.9405
49 DAL 0.9401
50 OXL 0.9393
51 HGY 0.9385
52 1CB 0.9371
53 3MT 0.9369
54 OSM 0.9363
55 BUO 0.9363
56 HBR 0.9356
57 MMU 0.9347
58 4MZ 0.9345
59 5MP 0.9332
60 BYZ 0.9330
61 5KX 0.9327
62 2MZ 0.9309
63 ALF 0.9308
64 OXD 0.9304
65 AXO 0.9301
66 JZ6 0.9300
67 EGD 0.9295
68 ACT 0.9291
69 ES3 0.9289
70 ALQ 0.9284
71 3CL 0.9276
72 2HA 0.9274
73 MZY 0.9271
74 3TR 0.9267
75 5Y9 0.9267
76 1MZ 0.9266
77 PYM 0.9265
78 3OH 0.9264
79 AF3 0.9262
80 SEY 0.9258
81 AMT 0.9251
82 PYZ 0.9249
83 3BB 0.9246
84 ACM 0.9236
85 DCE 0.9235
86 HOW 0.9229
87 MR3 0.9226
88 BAQ 0.9205
89 ATQ 0.9200
90 ITU 0.9199
91 2AI 0.9192
92 EDO 0.9191
93 CRD 0.9183
94 BUQ 0.9182
95 ETF 0.9171
96 TF4 0.9169
97 BMD 0.9167
98 CNH 0.9154
99 MCH 0.9146
100 GBL 0.9139
101 BUB 0.9138
102 SLP 0.9132
103 BEF 0.9124
104 D2P 0.9116
105 VSO 0.9112
106 MTG 0.9092
107 2PO 0.9073
108 IPA 0.9070
109 6SP 0.9070
110 XAP 0.9066
111 NOE 0.9060
112 PUT 0.9048
113 VN4 0.9038
114 KCS 0.9026
115 MZ0 0.9024
116 ISU 0.9020
117 MSF 0.9018
118 3BR 0.9008
119 BXO 0.9000
120 13D 0.8975
121 HIU 0.8974
122 DXX 0.8966
123 78T 0.8965
124 MTD 0.8951
125 HSW 0.8949
126 TAN 0.8938
127 3ZS 0.8931
128 DGY 0.8926
129 2KT 0.8926
130 HYN 0.8922
131 MMQ 0.8921
132 NVI 0.8919
133 DSN 0.8918
134 CYH 0.8917
135 1DH 0.8915
136 25T 0.8909
137 CHT 0.8906
138 24T 0.8904
139 SER 0.8902
140 03W 0.8898
141 C2N 0.8890
142 CXL 0.8886
143 KG7 0.8854
144 XIX 0.8854
145 CEJ 0.8850
146 DSS 0.8841
147 HAI 0.8839
148 PZO 0.8832
149 3PY 0.8830
150 DCY 0.8824
151 DMG 0.8823
152 TAU 0.8815
153 1AC 0.8811
154 DBB 0.8801
155 IPH 0.8799
156 HVQ 0.8793
157 GXE 0.8792
158 0CL 0.8787
159 2IM 0.8783
160 HUH 0.8776
161 A3B 0.8775
162 73M 0.8771
163 8X3 0.8767
164 TRI 0.8761
165 MBN 0.8760
166 MB3 0.8759
167 WOT 0.8758
168 BVG 0.8755
169 A2Q 0.8752
170 V1L 0.8748
171 HV2 0.8748
172 3AP 0.8747
173 IMD 0.8741
174 DE2 0.8739
175 MLI 0.8736
176 BVC 0.8735
177 4AP 0.8728
178 FJO 0.8724
179 HSL 0.8721
180 ETX 0.8720
181 B20 0.8719
182 BBU 0.8718
183 KSW 0.8718
184 8FH 0.8716
185 HVK 0.8715
186 HRZ 0.8714
187 2AP 0.8713
188 8CL 0.8705
189 9PO 0.8701
190 LGA 0.8698
191 0PY 0.8689
192 MLA 0.8683
193 HHN 0.8679
194 9A7 0.8676
195 PIH 0.8675
196 MMZ 0.8674
197 FW5 0.8672
198 2RA 0.8670
199 BNZ 0.8665
200 TTO 0.8664
201 1SP 0.8660
202 2EZ 0.8659
203 2HE 0.8657
204 DTI 0.8656
205 HGW 0.8654
206 SGL 0.8645
207 HUI 0.8644
208 PHZ 0.8637
209 93B 0.8637
210 MLM 0.8626
211 SMB 0.8626
212 C5J 0.8624
213 P1R 0.8623
214 L60 0.8598
215 3HR 0.8565
216 4AX 0.8550
217 THR 0.8544
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1EB9; Ligand: HBA; 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: 1eb9.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1EB9; Ligand: HBA; 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: 1eb9.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1EB9; Ligand: HBA; 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: 1eb9.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1EB9; Ligand: HBA; 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: 1eb9.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1EB9; Ligand: HBA; 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: 1eb9.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1EB9; Ligand: HBA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1eb9.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1EB9; Ligand: HBA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1eb9.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1EB9; Ligand: HBA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1eb9.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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