Receptor
PDB id Resolution Class Description Source Keywords
1EI6 2.1 Å EC: 3.11.1.2 CRYSTAL STRUCTURE OF PHOSPHONOACETATE HYDROLASE COMPLEXED WI PHOSPHONOFORMATE PSEUDOMONAS FLUORESCENS PHOSPHONOACETATE HYDROLASE ZINC
Ref.: CRYSTAL STRUCTURE OF PHOSPHONOACETATE HYDROLASE COM WITH PHOSPHONOFORMATE TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PPF A:410;
C:413;
D:412;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
126.005 C H3 O5 P C(=O)...
TLA B:411;
Invalid;
none;
submit data
150.087 C4 H6 O6 [C@@H...
ZN A:408;
A:409;
B:408;
B:409;
C:408;
C:409;
D:408;
D:409;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1EI6 2.1 Å EC: 3.11.1.2 CRYSTAL STRUCTURE OF PHOSPHONOACETATE HYDROLASE COMPLEXED WI PHOSPHONOFORMATE PSEUDOMONAS FLUORESCENS PHOSPHONOACETATE HYDROLASE ZINC
Ref.: CRYSTAL STRUCTURE OF PHOSPHONOACETATE HYDROLASE COM WITH PHOSPHONOFORMATE TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1EI6 - PPF C H3 O5 P C(=O)(O)P(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1EI6 - PPF C H3 O5 P C(=O)(O)P(....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1EI6 - PPF C H3 O5 P C(=O)(O)P(....
2 3T01 Ki = 33 uM PPF C H3 O5 P C(=O)(O)P(....
3 3T02 - PAE C2 H5 O5 P C(C(=O)O)P....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PPF; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 PPF 1 1
2 TS6 0.461538 0.653846
3 PAE 0.444444 0.724138
Similar Ligands (3D)
Ligand no: 1; Ligand: PPF; Similar ligands found: 250
No: Ligand Similarity coefficient
1 TAY 1.0000
2 1AC 0.9757
3 CHT 0.9662
4 CYS 0.9636
5 HLT 0.9594
6 SER 0.9561
7 2HE 0.9559
8 BAE 0.9549
9 8X3 0.9547
10 FCN 0.9532
11 3HR 0.9531
12 DGY 0.9524
13 03W 0.9524
14 DMG 0.9523
15 ALA 0.9522
16 XPO 0.9514
17 POA 0.9505
18 HIU 0.9497
19 FJO 0.9494
20 VX 0.9493
21 LAC 0.9490
22 ETF 0.9490
23 2OP 0.9489
24 TFS 0.9485
25 ALQ 0.9484
26 MLA 0.9480
27 2RA 0.9479
28 HUI 0.9478
29 FMS 0.9478
30 MLI 0.9477
31 DSN 0.9471
32 IVA 0.9468
33 TAU 0.9463
34 DAL 0.9461
35 OXL 0.9461
36 HGY 0.9447
37 OXM 0.9445
38 PYR 0.9444
39 HBS 0.9441
40 HSW 0.9433
41 3HL 0.9432
42 SMB 0.9431
43 OXD 0.9428
44 P7I 0.9424
45 DXX 0.9417
46 DE2 0.9413
47 VSO 0.9404
48 ODV 0.9400
49 39J 0.9397
50 CNH 0.9396
51 TAN 0.9393
52 192 0.9390
53 BAL 0.9390
54 CP 0.9379
55 TB0 0.9374
56 HBR 0.9374
57 BTL 0.9373
58 NAK 0.9353
59 MMQ 0.9351
60 ICN 0.9351
61 C2N 0.9346
62 DCY 0.9345
63 AKB 0.9341
64 NIS 0.9338
65 8FH 0.9329
66 COM 0.9323
67 AOA 0.9307
68 ALO 0.9295
69 3PY 0.9290
70 BU4 0.9285
71 ETM 0.9280
72 THR 0.9260
73 PYM 0.9252
74 HV2 0.9250
75 9SB 0.9249
76 ABA 0.9244
77 VAL 0.9229
78 KIV 0.9222
79 BUO 0.9219
80 MLM 0.9211
81 BUA 0.9206
82 SSN 0.9202
83 DTL 0.9197
84 5Y9 0.9194
85 CYH 0.9194
86 CXL 0.9194
87 PRO 0.9179
88 S0H 0.9177
89 PRS 0.9169
90 MPD 0.9161
91 HAI 0.9148
92 TF4 0.9147
93 TFB 0.9144
94 SAT 0.9143
95 NVA 0.9136
96 AAE 0.9134
97 RP7 0.9122
98 MRY 0.9121
99 BUB 0.9121
100 SIN 0.9119
101 1CB 0.9107
102 C5J 0.9101
103 LER 0.9100
104 6SP 0.9100
105 2KT 0.9095
106 DPR 0.9094
107 DBB 0.9094
108 NCM 0.9092
109 DAB 0.9085
110 EFS 0.9078
111 3GR 0.9071
112 1Y8 0.9064
113 PCT 0.9063
114 3ZS 0.9058
115 TB6 0.9055
116 3OH 0.9052
117 1DQ 0.9052
118 GXV 0.9044
119 GOL 0.9044
120 KG7 0.9038
121 BUQ 0.9033
122 7EX 0.9026
123 P2D 0.9026
124 XAP 0.9024
125 HSE 0.9010
126 ASP 0.8999
127 40O 0.8997
128 7VD 0.8996
129 UYA 0.8987
130 MB3 0.8984
131 A3B 0.8982
132 SAR 0.8980
133 IQ0 0.8971
134 HSL 0.8965
135 MAE 0.8960
136 PRI 0.8958
137 HPY 0.8944
138 QFH 0.8939
139 GLY 0.8931
140 23B 0.8929
141 KSW 0.8922
142 T2C 0.8921
143 MMZ 0.8917
144 HDA 0.8917
145 FAH 0.8916
146 WTZ 0.8912
147 HZP 0.8905
148 3ZQ 0.8905
149 GLV 0.8898
150 GG6 0.8896
151 DCL 0.8891
152 2PC 0.8890
153 FLA 0.8884
154 4AX 0.8880
155 VAH 0.8869
156 PPI 0.8869
157 1SP 0.8867
158 AC5 0.8863
159 GOA 0.8856
160 DZZ 0.8855
161 MZ0 0.8855
162 DMI 0.8852
163 4DX 0.8847
164 OPE 0.8842
165 BAQ 0.8841
166 CIZ 0.8839
167 NIE 0.8830
168 AKR 0.8820
169 2IM 0.8807
170 3TR 0.8805
171 PGA 0.8803
172 GBL 0.8802
173 ITN 0.8801
174 ASN 0.8799
175 A2Q 0.8798
176 BNZ 0.8781
177 ITU 0.8779
178 0PY 0.8771
179 HRZ 0.8768
180 HVK 0.8767
181 DCD 0.8765
182 ILE 0.8764
183 3MT 0.8764
184 IPH 0.8758
185 DUC 0.8756
186 HOW 0.8750
187 HAE 0.8749
188 AMT 0.8748
189 PPV 0.8747
190 2AI 0.8744
191 RSF 0.8743
192 F3V 0.8731
193 1MZ 0.8729
194 2AP 0.8727
195 V1L 0.8727
196 B20 0.8724
197 HVB 0.8716
198 6HQ 0.8710
199 4MZ 0.8708
200 LGA 0.8708
201 3AP 0.8705
202 P1R 0.8702
203 TLA 0.8702
204 R3W 0.8698
205 NVI 0.8697
206 KPL 0.8694
207 CAQ 0.8689
208 2A3 0.8682
209 J3K 0.8680
210 9PO 0.8678
211 F50 0.8678
212 L60 0.8677
213 MZY 0.8676
214 RUU 0.8673
215 LMR 0.8672
216 PAF 0.8670
217 03S 0.8666
218 MLT 0.8658
219 PYC 0.8658
220 FOA 0.8658
221 BEW 0.8657
222 O7U 0.8656
223 NHY 0.8652
224 2HP 0.8641
225 DMV 0.8639
226 2A1 0.8635
227 ATQ 0.8627
228 AGU 0.8626
229 98J 0.8623
230 J1Z 0.8622
231 PUT 0.8619
232 MGX 0.8617
233 NMG 0.8612
234 L89 0.8610
235 DAS 0.8601
236 CEJ 0.8593
237 CRN 0.8590
238 BVG 0.8589
239 XYP 0.8589
240 POP 0.8582
241 RIP 0.8581
242 2PN 0.8579
243 280 0.8571
244 93B 0.8570
245 PCA 0.8567
246 PBE 0.8558
247 JBN 0.8557
248 TSZ 0.8540
249 YHO 0.8532
250 TBU 0.8523
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1EI6; Ligand: PPF; 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: 1ei6.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1EI6; Ligand: PPF; 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: 1ei6.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1EI6; Ligand: PPF; 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: 1ei6.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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