Receptor
PDB id Resolution Class Description Source Keywords
3R3X 1.8 Å EC: 3.8.1.3 CRYSTAL STRUCTURE OF THE FLUOROACETATE DEHALOGENASE RPA1163 ASP110ASN/BROMOACETATE RHODOPSEUDOMONAS PALUSTRIS FACD DEFLUORINASE ALPHA/BETA HYDROLASE HYDROLASE
Ref.: MAPPING THE REACTION COORDINATES OF ENZYMATIC DEFLUORINATION. J.AM.CHEM.SOC. V. 133 7461 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BXA A:305;
 Valid;
 none;
 submit data
138.948 C2 H3 Br O2 C(C(=...
CA A:306;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
CL A:307;
A:308;
A:309;
B:305;
B:306;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3R3V 1.5 Å EC: 3.8.1.3 CRYSTAL STRUCTURE OF THE FLUOROACETATE DEHALOGENASE RPA1163 ASP110ASN/FLUOROACETATE RHODOPSEUDOMONAS PALUSTRIS FACD DEFLUORINASE ALPHA/BETA HYDROLASE HYDROLASE
Ref.: MAPPING THE REACTION COORDINATES OF ENZYMATIC DEFLUORINATION. J.AM.CHEM.SOC. V. 133 7461 2011
Members (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5K3E - GOA C2 H4 O3 C(C(=O)O)O
2 6QHW - GOA C2 H4 O3 C(C(=O)O)O
3 6QKW - GOA C2 H4 O3 C(C(=O)O)O
4 6QHU - FAH C2 H3 F O2 C(C(=O)O)F
5 3R3Z - GOA C2 H4 O3 C(C(=O)O)O
6 5K3B - R3W C2 H3 Cl O2 C(C(=O)O)C....
7 6QKU - GOA C2 H4 O3 C(C(=O)O)O
8 6QI3 - GOA C2 H4 O3 C(C(=O)O)O
9 3R3X - BXA C2 H3 Br O2 C(C(=O)O)B....
10 6GXT - FAH C2 H3 F O2 C(C(=O)O)F
11 6QHX - FAH C2 H3 F O2 C(C(=O)O)F
12 6QHT - FAH C2 H3 F O2 C(C(=O)O)F
13 6QHS - FAH C2 H3 F O2 C(C(=O)O)F
14 6QI1 - FAH C2 H3 F O2 C(C(=O)O)F
15 6QHQ - FAH C2 H3 F O2 C(C(=O)O)F
16 6QKT - GOA C2 H4 O3 C(C(=O)O)O
17 6QHV - FAH C2 H3 F O2 C(C(=O)O)F
18 3R3V - FAH C2 H3 F O2 C(C(=O)O)F
19 3R3W - R3W C2 H3 Cl O2 C(C(=O)O)C....
20 6QI2 - GOA C2 H4 O3 C(C(=O)O)O
21 5SWN - FAH C2 H3 F O2 C(C(=O)O)F
22 6QHY - FAH C2 H3 F O2 C(C(=O)O)F
23 6GXD - FAH C2 H3 F O2 C(C(=O)O)F
24 6QI0 - GOA C2 H4 O3 C(C(=O)O)O
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5K3E - GOA C2 H4 O3 C(C(=O)O)O
2 6QHW - GOA C2 H4 O3 C(C(=O)O)O
3 6QKW - GOA C2 H4 O3 C(C(=O)O)O
4 6QHU - FAH C2 H3 F O2 C(C(=O)O)F
5 3R3Z - GOA C2 H4 O3 C(C(=O)O)O
6 5K3B - R3W C2 H3 Cl O2 C(C(=O)O)C....
7 6QKU - GOA C2 H4 O3 C(C(=O)O)O
8 6QI3 - GOA C2 H4 O3 C(C(=O)O)O
9 3R3X - BXA C2 H3 Br O2 C(C(=O)O)B....
10 6GXT - FAH C2 H3 F O2 C(C(=O)O)F
11 6QHX - FAH C2 H3 F O2 C(C(=O)O)F
12 6QHT - FAH C2 H3 F O2 C(C(=O)O)F
13 6QHS - FAH C2 H3 F O2 C(C(=O)O)F
14 6QI1 - FAH C2 H3 F O2 C(C(=O)O)F
15 6QHQ - FAH C2 H3 F O2 C(C(=O)O)F
16 6QKT - GOA C2 H4 O3 C(C(=O)O)O
17 6QHV - FAH C2 H3 F O2 C(C(=O)O)F
18 3R3V - FAH C2 H3 F O2 C(C(=O)O)F
19 3R3W - R3W C2 H3 Cl O2 C(C(=O)O)C....
20 6QI2 - GOA C2 H4 O3 C(C(=O)O)O
21 5SWN - FAH C2 H3 F O2 C(C(=O)O)F
22 6QHY - FAH C2 H3 F O2 C(C(=O)O)F
23 6GXD - FAH C2 H3 F O2 C(C(=O)O)F
24 6QI0 - GOA C2 H4 O3 C(C(=O)O)O
50% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 3B12 - FAH C2 H3 F O2 C(C(=O)O)F
2 4B9E - FAH C2 H3 F O2 C(C(=O)O)F
3 5K3E - GOA C2 H4 O3 C(C(=O)O)O
4 6QHW - GOA C2 H4 O3 C(C(=O)O)O
5 6QKW - GOA C2 H4 O3 C(C(=O)O)O
6 6QHU - FAH C2 H3 F O2 C(C(=O)O)F
7 3R3Z - GOA C2 H4 O3 C(C(=O)O)O
8 5K3B - R3W C2 H3 Cl O2 C(C(=O)O)C....
9 6QKU - GOA C2 H4 O3 C(C(=O)O)O
10 6QI3 - GOA C2 H4 O3 C(C(=O)O)O
11 3R3X - BXA C2 H3 Br O2 C(C(=O)O)B....
12 6GXT - FAH C2 H3 F O2 C(C(=O)O)F
13 6QHX - FAH C2 H3 F O2 C(C(=O)O)F
14 6QHT - FAH C2 H3 F O2 C(C(=O)O)F
15 6QHS - FAH C2 H3 F O2 C(C(=O)O)F
16 6QI1 - FAH C2 H3 F O2 C(C(=O)O)F
17 6QHQ - FAH C2 H3 F O2 C(C(=O)O)F
18 6QKT - GOA C2 H4 O3 C(C(=O)O)O
19 6QHV - FAH C2 H3 F O2 C(C(=O)O)F
20 3R3V - FAH C2 H3 F O2 C(C(=O)O)F
21 3R3W - R3W C2 H3 Cl O2 C(C(=O)O)C....
22 6QI2 - GOA C2 H4 O3 C(C(=O)O)O
23 5SWN - FAH C2 H3 F O2 C(C(=O)O)F
24 6QHY - FAH C2 H3 F O2 C(C(=O)O)F
25 6GXD - FAH C2 H3 F O2 C(C(=O)O)F
26 6QI0 - GOA C2 H4 O3 C(C(=O)O)O
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BXA; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 BXA 1 1
2 FAH 0.571429 0.846154
3 R3W 0.466667 0.846154
4 PPI 0.466667 0.642857
5 MCR 0.466667 0.625
Similar Ligands (3D)
Ligand no: 1; Ligand: BXA; Similar ligands found: 209
No: Ligand Similarity coefficient
1 GLY 1.0000
2 NIE 1.0000
3 1BP 0.9971
4 GOA 0.9930
5 GLV 0.9915
6 AKR 0.9914
7 HVB 0.9906
8 F50 0.9882
9 F3V 0.9858
10 J3K 0.9841
11 CP2 0.9780
12 2A1 0.9779
13 ATO 0.9760
14 HAE 0.9746
15 NMU 0.9740
16 61G 0.9720
17 2A3 0.9688
18 MGX 0.9670
19 BUA 0.9649
20 NHY 0.9630
21 AGU 0.9580
22 BAL 0.9568
23 SAR 0.9562
24 TSZ 0.9536
25 TCV 0.9510
26 MTG 0.9499
27 BUQ 0.9485
28 BU4 0.9465
29 LAC 0.9455
30 OSM 0.9424
31 MZY 0.9417
32 PXO 0.9415
33 ALA 0.9400
34 3CL 0.9399
35 BMD 0.9395
36 2OP 0.9389
37 PYR 0.9372
38 QPT 0.9369
39 MSF 0.9367
40 CYS 0.9365
41 EGD 0.9358
42 ALQ 0.9351
43 BRP 0.9346
44 ITU 0.9345
45 OXM 0.9338
46 3GR 0.9337
47 GOL 0.9334
48 3OH 0.9331
49 9A4 0.9328
50 GXV 0.9324
51 BUB 0.9316
52 OXL 0.9313
53 BUO 0.9310
54 NAK 0.9304
55 SLP 0.9303
56 ABA 0.9298
57 AOA 0.9293
58 1CB 0.9286
59 BYZ 0.9276
60 BRJ 0.9269
61 NIS 0.9269
62 HBS 0.9264
63 5KX 0.9263
64 JZ6 0.9260
65 6SP 0.9258
66 4MZ 0.9258
67 HBR 0.9255
68 OXD 0.9253
69 ES3 0.9250
70 MTD 0.9248
71 DAL 0.9247
72 3BB 0.9229
73 5MP 0.9227
74 PYZ 0.9221
75 HGY 0.9213
76 MEU 0.9212
77 ACT 0.9209
78 TF4 0.9207
79 D2P 0.9192
80 ISU 0.9187
81 ACM 0.9183
82 2MZ 0.9179
83 BAQ 0.9175
84 MMU 0.9174
85 CRD 0.9168
86 AF3 0.9166
87 1MZ 0.9165
88 ATQ 0.9165
89 ETF 0.9163
90 SEY 0.9159
91 MR3 0.9148
92 3MT 0.9147
93 3TR 0.9140
94 EDO 0.9134
95 ALF 0.9120
96 HOW 0.9110
97 AMT 0.9106
98 XAP 0.9105
99 PYM 0.9103
100 13D 0.9095
101 CNH 0.9088
102 3BR 0.9086
103 AXO 0.9083
104 GBL 0.9077
105 0CL 0.9075
106 MMQ 0.9066
107 BEF 0.9063
108 2PO 0.9058
109 2AI 0.9044
110 NVI 0.9041
111 2HA 0.9037
112 5Y9 0.9030
113 IPA 0.9021
114 03S 0.9019
115 HSW 0.9017
116 VSO 0.8986
117 78T 0.8983
118 DSS 0.8983
119 2EZ 0.8977
120 2KT 0.8974
121 MZ0 0.8973
122 NOE 0.8973
123 TB0 0.8965
124 BVG 0.8960
125 BXO 0.8959
126 03W 0.8940
127 ETM 0.8938
128 3ZS 0.8928
129 PRI 0.8926
130 TAN 0.8913
131 KG7 0.8910
132 3PY 0.8910
133 BVC 0.8898
134 TAU 0.8888
135 DCY 0.8881
136 ETX 0.8880
137 HVQ 0.8875
138 FJO 0.8875
139 SGL 0.8871
140 CHT 0.8871
141 BTL 0.8864
142 FW5 0.8853
143 SER 0.8849
144 PZO 0.8848
145 DGY 0.8848
146 DE2 0.8844
147 HIU 0.8843
148 IMD 0.8840
149 KCS 0.8831
150 DCE 0.8830
151 9A7 0.8827
152 39J 0.8810
153 HUH 0.8804
154 TRI 0.8802
155 HUI 0.8801
156 C2N 0.8800
157 DBB 0.8800
158 COM 0.8796
159 DSN 0.8794
160 A3B 0.8790
161 93B 0.8787
162 HAI 0.8780
163 1SP 0.8779
164 2RA 0.8766
165 CEJ 0.8764
166 PUT 0.8757
167 8X3 0.8754
168 DXX 0.8751
169 VN4 0.8743
170 2IM 0.8740
171 HYN 0.8729
172 1AC 0.8726
173 HLT 0.8723
174 25T 0.8719
175 MLI 0.8718
176 1DH 0.8710
177 8FH 0.8707
178 2HE 0.8703
179 HV2 0.8703
180 MLA 0.8701
181 GXE 0.8700
182 IPH 0.8700
183 9SB 0.8699
184 P7I 0.8691
185 MMZ 0.8690
186 XIX 0.8678
187 E60 0.8673
188 MBN 0.8658
189 POA 0.8655
190 8CL 0.8651
191 PIH 0.8650
192 MB3 0.8640
193 TTO 0.8635
194 4AP 0.8630
195 3AP 0.8622
196 DMG 0.8622
197 24T 0.8615
198 LGA 0.8611
199 4AX 0.8610
200 L60 0.8600
201 3HR 0.8599
202 HRZ 0.8595
203 2AP 0.8593
204 HVK 0.8593
205 3HL 0.8591
206 7EX 0.8573
207 A2Q 0.8565
208 DTI 0.8527
209 AAE 0.8515
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3R3V; Ligand: FAH; 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: 3r3v.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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