Receptor
PDB id Resolution Class Description Source Keywords
1A8S 1.8 Å EC: 1.11.1.10 CHLOROPEROXIDASE F/PROPIONATE COMPLEX PSEUDOMONAS FLUORESCENS HALOPEROXIDASE OXIDOREDUCTASE PROPIONATE COMPLEX
Ref.: STRUCTURAL INVESTIGATION OF THE COFACTOR-FREE CHLOROPEROXIDASES. J.MOL.BIOL. V. 279 889 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PPI A:278;
Valid;
none;
submit data
74.079 C3 H6 O2 CCC(=...
SO4 A:274;
A:275;
A:276;
A:277;
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
1A8S 1.8 Å EC: 1.11.1.10 CHLOROPEROXIDASE F/PROPIONATE COMPLEX PSEUDOMONAS FLUORESCENS HALOPEROXIDASE OXIDOREDUCTASE PROPIONATE COMPLEX
Ref.: STRUCTURAL INVESTIGATION OF THE COFACTOR-FREE CHLOROPEROXIDASES. J.MOL.BIOL. V. 279 889 1998
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1A8S - PPI C3 H6 O2 CCC(=O)O
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1A8S - PPI C3 H6 O2 CCC(=O)O
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1A8S - PPI C3 H6 O2 CCC(=O)O
2 1A8U - BEZ C7 H6 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PPI; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 PPI 1 1
2 2KT 0.5625 0.625
3 BUA 0.5625 0.785714
4 SMB 0.5 0.642857
5 LEA 0.473684 0.647059
6 AAE 0.470588 0.625
7 BXA 0.466667 0.642857
8 R3W 0.466667 0.642857
9 FAH 0.466667 0.642857
10 ACY 0.461538 0.636364
11 IVA 0.444444 0.714286
12 39J 0.4 0.6
Similar Ligands (3D)
Ligand no: 1; Ligand: PPI; Similar ligands found: 244
No: Ligand Similarity coefficient
1 GLV 1.0261
2 J3K 1.0000
3 NMU 1.0000
4 MGX 1.0000
5 NHY 1.0000
6 AGU 1.0000
7 2A3 1.0000
8 HAE 1.0000
9 1BP 1.0000
10 2A1 1.0000
11 61G 1.0000
12 TSZ 1.0000
13 F50 1.0000
14 ATO 1.0000
15 HVB 1.0000
16 AKR 1.0000
17 GLY 1.0000
18 NIE 1.0000
19 F3V 1.0000
20 GOA 1.0000
21 ALA 0.9988
22 PXO 0.9906
23 CP2 0.9887
24 BRP 0.9886
25 BU4 0.9808
26 AOA 0.9784
27 GOL 0.9761
28 GXV 0.9761
29 BAL 0.9749
30 TCV 0.9745
31 3OH 0.9741
32 PYR 0.9734
33 PYM 0.9729
34 2OP 0.9725
35 BUO 0.9721
36 OXM 0.9720
37 LAC 0.9715
38 OXL 0.9705
39 NIS 0.9697
40 SAR 0.9694
41 EGD 0.9688
42 HBS 0.9670
43 HGY 0.9664
44 9A4 0.9663
45 NAK 0.9662
46 2AI 0.9645
47 HBR 0.9640
48 BMD 0.9636
49 OXD 0.9626
50 DAL 0.9624
51 3TR 0.9623
52 6SP 0.9617
53 BUQ 0.9611
54 4MZ 0.9607
55 1MZ 0.9604
56 1CB 0.9602
57 HOW 0.9600
58 MEU 0.9599
59 MR3 0.9593
60 5MP 0.9590
61 2MZ 0.9590
62 3GR 0.9583
63 ALQ 0.9566
64 MTG 0.9559
65 GBL 0.9557
66 BAQ 0.9554
67 3MT 0.9550
68 5KX 0.9545
69 MZY 0.9537
70 ABA 0.9536
71 BEF 0.9535
72 EDO 0.9524
73 OSM 0.9511
74 CYS 0.9510
75 JZ6 0.9503
76 2PO 0.9503
77 CRD 0.9503
78 AF3 0.9502
79 2HA 0.9502
80 ACT 0.9500
81 IPA 0.9496
82 BUB 0.9490
83 MMU 0.9490
84 78T 0.9489
85 5Y9 0.9488
86 ACM 0.9483
87 ATQ 0.9477
88 NOE 0.9471
89 SEY 0.9461
90 3ZS 0.9455
91 AMT 0.9444
92 AXO 0.9443
93 SLP 0.9437
94 3CL 0.9435
95 BYZ 0.9425
96 ES3 0.9424
97 ALF 0.9405
98 BRJ 0.9403
99 XAP 0.9399
100 13D 0.9381
101 3BB 0.9379
102 QPT 0.9378
103 PYZ 0.9373
104 ITU 0.9370
105 TF4 0.9363
106 9A7 0.9362
107 CNH 0.9353
108 ETF 0.9350
109 BXO 0.9312
110 TRI 0.9297
111 TAN 0.9294
112 TB0 0.9290
113 PZO 0.9280
114 D2P 0.9277
115 3BR 0.9273
116 HSW 0.9266
117 VSO 0.9261
118 MZ0 0.9250
119 HUH 0.9250
120 0CL 0.9241
121 MSF 0.9237
122 THR 0.9231
123 IMD 0.9230
124 KCS 0.9229
125 DE2 0.9229
126 SER 0.9216
127 FW5 0.9192
128 03S 0.9191
129 2HP 0.9185
130 MMQ 0.9180
131 NVI 0.9165
132 MTD 0.9158
133 PRI 0.9153
134 DGY 0.9151
135 03W 0.9151
136 HYN 0.9143
137 GB 0.9134
138 TMO 0.9131
139 1AC 0.9129
140 7EX 0.9128
141 DSN 0.9126
142 FUS 0.9120
143 2RA 0.9119
144 XIX 0.9115
145 FJO 0.9113
146 BVG 0.9110
147 CEJ 0.9108
148 3PY 0.9105
149 0PY 0.9097
150 DXX 0.9095
151 KG7 0.9095
152 A3B 0.9095
153 DBB 0.9095
154 HIU 0.9094
155 FPO 0.9092
156 BVC 0.9085
157 DCE 0.9082
158 MB3 0.9078
159 HUI 0.9077
160 2EZ 0.9075
161 B20 0.9063
162 MCH 0.9060
163 TBU 0.9060
164 CHT 0.9056
165 L60 0.9043
166 A2Q 0.9043
167 1SP 0.9040
168 BNZ 0.9037
169 25T 0.9030
170 CYH 0.9024
171 CXL 0.9024
172 PHZ 0.9023
173 P1R 0.9020
174 C2N 0.9018
175 VN4 0.9017
176 24T 0.9016
177 8X3 0.9013
178 IPH 0.9012
179 2PA 0.9010
180 SGL 0.9007
181 HAI 0.9007
182 ETM 0.9005
183 PUT 0.9002
184 XPO 0.9000
185 BF4 0.8993
186 BTL 0.8993
187 PO4 0.8990
188 HSL 0.8989
189 4AP 0.8989
190 ETX 0.8978
191 C5J 0.8978
192 MBN 0.8969
193 4AX 0.8968
194 HVQ 0.8963
195 ISU 0.8959
196 2IM 0.8952
197 DSS 0.8943
198 WO6 0.8940
199 TAU 0.8937
200 DCY 0.8937
201 DTI 0.8936
202 KSW 0.8934
203 E60 0.8928
204 MMZ 0.8926
205 93B 0.8924
206 1DH 0.8922
207 MLA 0.8919
208 3AP 0.8918
209 V1L 0.8915
210 HV2 0.8914
211 9XN 0.8914
212 MLI 0.8911
213 9PO 0.8910
214 TAY 0.8905
215 LGA 0.8902
216 2HE 0.8902
217 DMG 0.8896
218 HVK 0.8894
219 2AP 0.8894
220 8FH 0.8893
221 3HL 0.8893
222 8CL 0.8890
223 MLM 0.8886
224 3HR 0.8878
225 COM 0.8877
226 HLT 0.8875
227 HRZ 0.8871
228 PPF 0.8869
229 POA 0.8869
230 GXE 0.8862
231 WOT 0.8847
232 HHN 0.8836
233 PIH 0.8825
234 ART 0.8810
235 9SB 0.8802
236 TTO 0.8799
237 P7I 0.8797
238 DMI 0.8793
239 HGW 0.8738
240 PEJ 0.8722
241 EFS 0.8662
242 P2D 0.8654
243 280 0.8608
244 3ZQ 0.8524
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1A8S; Ligand: PPI; 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: 1a8s.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1A8S; Ligand: PPI; 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: 1a8s.bio3) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1A8S; Ligand: PPI; 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: 1a8s.bio3) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1A8S; Ligand: PPI; 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: 1a8s.bio3) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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