Receptor
PDB id Resolution Class Description Source Keywords
3P7I 1.71 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF ESCHERICHIA COLI PHND IN COMPLEX WITH 2 AMINOETHYL PHOSPHONATE ESCHERICHIA COLI UTI89 PHOSPHONATE BINDING PROTEIN TRANSPORT PROTEIN
Ref.: STRUCTURE OF THE ESCHERICHIA COLI PHOSPHONATE BINDI PROTEIN PHND AND RATIONALLY OPTIMIZED PHOSPHONATE BIOSENSORS. J.MOL.BIOL. V. 414 356 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:314;
A:315;
A:316;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
P7I A:313;
Valid;
none;
Kd = 19.9 nM
125.064 C2 H8 N O3 P C(CP(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3P7I 1.71 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF ESCHERICHIA COLI PHND IN COMPLEX WITH 2 AMINOETHYL PHOSPHONATE ESCHERICHIA COLI UTI89 PHOSPHONATE BINDING PROTEIN TRANSPORT PROTEIN
Ref.: STRUCTURE OF THE ESCHERICHIA COLI PHOSPHONATE BINDI PROTEIN PHND AND RATIONALLY OPTIMIZED PHOSPHONATE BIOSENSORS. J.MOL.BIOL. V. 414 356 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 families.
1 3P7I Kd = 19.9 nM P7I C2 H8 N O3 P C(CP(=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 197 families.
1 3P7I Kd = 19.9 nM P7I C2 H8 N O3 P C(CP(=O)(O....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 165 families.
1 3P7I Kd = 19.9 nM P7I C2 H8 N O3 P C(CP(=O)(O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: P7I; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 P7I 1 1
2 2HE 0.5 0.675676
Similar Ligands (3D)
Ligand no: 1; Ligand: P7I; Similar ligands found: 217
No: Ligand Similarity coefficient
1 TAU 1.0000
2 COM 1.0000
3 8X3 1.0000
4 CHT 1.0000
5 POA 0.9972
6 XPO 0.9942
7 VX 0.9941
8 ETM 0.9931
9 EFS 0.9912
10 9SB 0.9871
11 FJO 0.9831
12 BTL 0.9830
13 A20 0.9672
14 PGA 0.9623
15 S0H 0.9587
16 FCN 0.9565
17 OPE 0.9546
18 PAE 0.9539
19 1Y8 0.9531
20 TB6 0.9522
21 CP 0.9518
22 HSW 0.9500
23 MLI 0.9500
24 7VD 0.9484
25 MPD 0.9483
26 SAT 0.9471
27 TB0 0.9466
28 ODV 0.9454
29 BAE 0.9447
30 PCT 0.9427
31 PPF 0.9424
32 MMQ 0.9415
33 TAY 0.9409
34 1SP 0.9405
35 MLA 0.9376
36 VSO 0.9373
37 ETF 0.9358
38 HV2 0.9337
39 FW5 0.9333
40 BU4 0.9315
41 DSS 0.9307
42 SGL 0.9287
43 1AC 0.9272
44 8FH 0.9249
45 IVA 0.9245
46 CNH 0.9216
47 BAL 0.9216
48 KIV 0.9215
49 3HL 0.9209
50 TAN 0.9189
51 BUA 0.9189
52 3HR 0.9180
53 VAL 0.9180
54 THR 0.9179
55 BMD 0.9179
56 CYS 0.9178
57 BUB 0.9177
58 DTL 0.9168
59 HLT 0.9142
60 39J 0.9142
61 AOA 0.9138
62 DMG 0.9118
63 SAR 0.9113
64 LER 0.9113
65 ICN 0.9112
66 3OH 0.9111
67 SSN 0.9109
68 SLP 0.9101
69 MTG 0.9100
70 192 0.9090
71 AKB 0.9083
72 PRO 0.9078
73 BUQ 0.9075
74 HBR 0.9075
75 PAH 0.9070
76 03W 0.9063
77 ITU 0.9051
78 P2D 0.9048
79 SER 0.9047
80 NVA 0.9046
81 GG6 0.9043
82 AAE 0.9027
83 MLM 0.9021
84 MRY 0.9016
85 MSF 0.9016
86 DXX 0.9015
87 SIN 0.9006
88 ALO 0.9003
89 TFS 0.9001
90 PUT 0.9000
91 MAE 0.9000
92 ABA 0.8998
93 TFB 0.8994
94 2KT 0.8991
95 3BB 0.8989
96 ETX 0.8988
97 DSN 0.8979
98 PYR 0.8979
99 KG7 0.8976
100 ALQ 0.8965
101 3PY 0.8964
102 IPU 0.8951
103 2OP 0.8947
104 1GP 0.8943
105 OXL 0.8941
106 HSE 0.8940
107 ASP 0.8934
108 3PP 0.8931
109 HDA 0.8930
110 4HA 0.8927
111 XAP 0.8926
112 PPV 0.8921
113 BXO 0.8921
114 DE2 0.8919
115 C5J 0.8919
116 PE9 0.8918
117 ABU 0.8916
118 SMB 0.8915
119 LAC 0.8915
120 X1S 0.8907
121 OXM 0.8902
122 OXD 0.8900
123 DAL 0.8895
124 A8C 0.8892
125 POP 0.8890
126 DCL 0.8887
127 DAB 0.8885
128 EGD 0.8880
129 HUI 0.8880
130 2RA 0.8877
131 4MV 0.8875
132 HIU 0.8872
133 ASN 0.8863
134 G3P 0.8862
135 3GR 0.8860
136 1BP 0.8857
137 LEA 0.8857
138 NVI 0.8853
139 MDN 0.8847
140 MTD 0.8843
141 GLY 0.8841
142 PRS 0.8841
143 2PN 0.8841
144 ALA 0.8836
145 GOL 0.8833
146 IHG 0.8829
147 DGY 0.8827
148 DZZ 0.8825
149 AML 0.8825
150 PIS 0.8823
151 NCM 0.8822
152 FLA 0.8820
153 NMG 0.8812
154 A3B 0.8808
155 MZ0 0.8808
156 CIZ 0.8806
157 HCS 0.8805
158 R3W 0.8804
159 PRI 0.8803
160 DBB 0.8801
161 PPI 0.8797
162 NAK 0.8796
163 HVQ 0.8795
164 FMS 0.8793
165 C2N 0.8791
166 9YL 0.8790
167 FAH 0.8786
168 3SS 0.8781
169 2PC 0.8781
170 DCY 0.8780
171 PAF 0.8775
172 F3V 0.8772
173 HBS 0.8761
174 AHR 0.8745
175 3SY 0.8743
176 FUM 0.8743
177 BVG 0.8741
178 LMR 0.8736
179 LEU 0.8733
180 GOA 0.8731
181 THE 0.8724
182 ILE 0.8709
183 NIE 0.8705
184 1DQ 0.8702
185 T2C 0.8702
186 HZP 0.8697
187 BXA 0.8691
188 MEU 0.8686
189 DPF 0.8678
190 DAS 0.8672
191 AC5 0.8670
192 23W 0.8670
193 AKR 0.8668
194 HX2 0.8663
195 CSS 0.8658
196 BVC 0.8656
197 TF4 0.8640
198 TZZ 0.8635
199 BUO 0.8630
200 4JU 0.8622
201 J3K 0.8613
202 2HA 0.8609
203 3CL 0.8607
204 CP2 0.8606
205 MLT 0.8602
206 1SH 0.8601
207 2MH 0.8594
208 2A3 0.8589
209 1DU 0.8579
210 PYM 0.8576
211 2EZ 0.8557
212 ORN 0.8556
213 NMU 0.8553
214 AMC 0.8540
215 DMV 0.8537
216 9X6 0.8532
217 HSM 0.8511
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3P7I; Ligand: P7I; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 3p7i.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5LV1 78T 30.3571
2 5LV1 78T 30.3571
Pocket No.: 2; Query (leader) PDB : 3P7I; Ligand: P7I; 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: 3p7i.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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