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Receptor
PDB id Resolution Class Description Source Keywords
5LV1 2.12 Å NON-ENZYME: OTHER 2.12 A RESOLUTION STRUCTURE OF PTXB FROM PROCHLOROCOCCUS MAR 9301) IN COMPLEX WITH PHOSPHITE PROCHLOROCOCCUS MARINUS (STRAIN MIT 93ORGANISM_TAXID: 167546 ABC-TRANSPORTER PHOSPHITE PROCHLOROCOCCUS PERIPLASMIC BINPROTEIN
Ref.: THE MOLECULAR BASIS OF PHOSPHITE AND HYPOPHOSPHITE RECOGNITION BY ABC-TRANSPORTERS. NAT COMMUN V. 8 1746 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
78T C:301;
A:301;
B:301;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
80.988 H2 O3 P OP(=O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LV1 2.12 Å NON-ENZYME: OTHER 2.12 A RESOLUTION STRUCTURE OF PTXB FROM PROCHLOROCOCCUS MAR 9301) IN COMPLEX WITH PHOSPHITE PROCHLOROCOCCUS MARINUS (STRAIN MIT 93ORGANISM_TAXID: 167546 ABC-TRANSPORTER PHOSPHITE PROCHLOROCOCCUS PERIPLASMIC BINPROTEIN
Ref.: THE MOLECULAR BASIS OF PHOSPHITE AND HYPOPHOSPHITE RECOGNITION BY ABC-TRANSPORTERS. NAT COMMUN V. 8 1746 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5LV1 - 78T H2 O3 P OP(=O)[O-]
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 175 families.
1 5O37 Kd = 40.64 uM GB C H5 O3 P CP(=O)(O)O
2 5O2J Kd = 0.24 uM 2PO H O3 P [O-]P(=O)[....
3 5JVB Kd = 0.17 uM 2PO H O3 P [O-]P(=O)[....
4 5LQ1 Kd = 30.63 uM GB C H5 O3 P CP(=O)(O)O
5 5LV1 - 78T H2 O3 P OP(=O)[O-]
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 149 families.
1 5O37 Kd = 40.64 uM GB C H5 O3 P CP(=O)(O)O
2 5O2J Kd = 0.24 uM 2PO H O3 P [O-]P(=O)[....
3 5JVB Kd = 0.17 uM 2PO H O3 P [O-]P(=O)[....
4 5LQ1 Kd = 30.63 uM GB C H5 O3 P CP(=O)(O)O
5 5LV1 - 78T H2 O3 P OP(=O)[O-]
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 78T; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 78T 1 1
2 PHS 0.555556 0.882353
3 2PO 0.555556 0.8125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LV1; Ligand: 78T; Similar sites found with APoc: 238
This union binding pocket(no: 1) in the query (biounit: 5lv1.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 1OIV GDP None
2 1XXA ARG None
3 3WR7 COA None
4 1AE1 NAP 1.0989
5 1WUU ANP 1.42857
6 1OIX GDP 1.57068
7 1S7N COA 1.64835
8 3QVP FAD 1.78571
9 3MTW M3R 1.78571
10 5V2J 7WV 1.78571
11 5V2J UDP 1.78571
12 1M5B BN1 1.90114
13 2F3R G5P 1.93237
14 4HEQ FMN 2.05479
15 3WGT FAD 2.14286
16 1F74 NAY 2.14286
17 4KCT FDP 2.14286
18 2I6U CP 2.14286
19 2VOS ADP 2.14286
20 2GOU FMN 2.14286
21 1VL8 NAP 2.24719
22 2JFZ DGL 2.35294
23 2JFZ 003 2.35294
24 3BF1 ADP 2.40964
25 5WLB GNP 2.40964
26 1LCF OXL 2.5
27 4X9M FAD 2.5
28 1J0D 5PA 2.5
29 4IMG NGF 2.5
30 1P72 ADP 2.5
31 4C3Y ANB 2.5
32 1NST A3P 2.5
33 4C3Y FAD 2.5
34 5GWT NAD 2.51799
35 2GZM DGL 2.62172
36 5OJI NAP 2.69231
37 5OJI ISN 2.69231
38 2NTK IMP 2.7027
39 2R42 FPS 2.78481
40 4R57 ACO 2.84091
41 2JFQ DGL 2.85714
42 3TYZ XHP 2.85714
43 3TYZ PAB 2.85714
44 1XRO LEU 2.85714
45 1E2K TMC 2.85714
46 2YY7 NAD 2.85714
47 3WXL ADP 2.85714
48 1EDO NAP 2.86885
49 4H2D FMN 3.0303
50 1B0U ATP 3.05344
51 1BGQ RDC 3.11111
52 5GMD AGS 3.21429
53 5GMD DP6 3.21429
54 2CFD R4A 3.21429
55 4W6Z 8ID 3.21429
56 2GWH A3P 3.21429
57 5WUW NAP 3.21429
58 1G7S GDP 3.21429
59 6AU6 GDP 3.21429
60 1IK4 PGH 3.28947
61 1KHZ ADV 3.34928
62 2GDZ NAD 3.37079
63 2WSB NAD 3.54331
64 3E4O SIN 3.57143
65 5EOU ATP 3.57143
66 3WXM GTP 3.57143
67 2C29 DQH 3.57143
68 1M2O GNP 3.57143
69 4UTG ANP 3.57143
70 2A2C ADP 3.57143
71 2A2C NG1 3.57143
72 3BFX A3P 3.57143
73 3QVV A3P 3.57143
74 4CQM NAP 3.83142
75 2WYV NAD 3.83142
76 2VD9 EPC 3.83632
77 2VD9 IN5 3.83632
78 1ELI PYC 3.85604
79 5BYK A3P 3.861
80 5BYK OAQ 3.861
81 2X61 CH 3.87597
82 4DEC 3PG 3.92857
83 4DEC UDP 3.92857
84 2PA4 UPG 3.92857
85 4IP7 FBP 3.92857
86 1FUR MLT 3.92857
87 3FV3 IVA VAL VAL STA ALA STA 3.92857
88 4KCF AKM 3.92857
89 1JS3 PLP 142 3.92857
90 1NJF AGS 4
91 1LCK GLU GLY GLN PTR GLN PRO GLN PRO ALA 4
92 2CFC NAD 4
93 3KAP FMN 4.08163
94 1IBR GNP 4.16667
95 5BXQ GDP 4.16667
96 1YRB GDP 4.19847
97 5NQR 958 4.28571
98 2Q1W NAD 4.28571
99 3KJS NAP 4.28571
100 4IVN BMX 4.28571
101 3ZEI AWH 4.28571
102 3B9Q MLI 4.28571
103 5ZI2 ADP 4.28571
104 3HQP FDP 4.28571
105 2JF4 VDM 4.28571
106 2BCG GDP 4.28571
107 5L3R GCP 4.28571
108 3IP8 B85 4.43548
109 3AY6 NAI 4.46097
110 1O44 852 4.62963
111 1IHU ADP 4.64286
112 4ZAH T5K 4.64286
113 3KJI ADP 4.72441
114 4NBU NAI 4.8
115 1H65 GDP 4.81482
116 5KZD RCJ 5
117 5UWI GNP 5
118 5UWP GNP 5
119 5UWW GNP 5
120 2VVT DGL 5
121 5UWU GNP 5
122 5UWR GNP 5
123 5UWQ GNP 5
124 5UWO GNP 5
125 6CIT GNP 5
126 5UWH GNP 5
127 5UWJ GNP 5
128 5UWS GNP 5
129 5DHF GNP 5
130 5UWT GNP 5
131 1WUR 8DG 5
132 4HAT GNP 5
133 1MDZ DCS 5
134 1MDZ PLP 5
135 1OTH PAO 5
136 3WQT ANP 5
137 3M1I GTP 5.02283
138 3W6G FLC 5.09259
139 1WA5 GTP 5.11364
140 4ZA2 NAD 5.13834
141 5L4S NAP 5.34591
142 5L4S 6KX 5.34591
143 4AVB CMP 5.35714
144 4UOX PLP PUT 5.35714
145 1AQU A3P 5.35714
146 1G8S MET 5.35714
147 1FFU FAD 5.52147
148 2AG5 NAD 5.69106
149 5MEX PAP 5.71429
150 1H5R G1P 5.71429
151 5K4W THR 5.71429
152 1RM6 FAD 5.71429
153 5K4W NAI 5.71429
154 4KXV TDP DX5 5.71429
155 1VFS DCS 5.71429
156 3BY9 SIN 5.76923
157 2RGH FAD 6.07143
158 2UYT LRH 6.07143
159 2UYT ADP 6.07143
160 3WLE NAD 6.07143
161 2NP9 YE1 6.07143
162 1Y3A GDP 6.07903
163 2OM2 GDP 6.15385
164 2DWU DGL 6.15942
165 2OFW ADX 6.25
166 3OEN GLU 6.42857
167 2VAT COA 6.78571
168 5WRI A3P 6.78571
169 5WRJ A3P 6.78571
170 1OXV ANP 6.78571
171 3FYH ADP 6.78571
172 4BQS ADP 6.81818
173 4BQS K2Q 6.81818
174 3QMN COA 6.97674
175 1GSA ADP 7.14286
176 1Z08 GNP 7.14286
177 2Z5F A3P 7.14286
178 1E96 GTP 7.29167
179 6ACS CIT 7.36434
180 1AKV FMN 7.48299
181 3EKI TPP 7.5
182 1Q19 APC 7.5
183 3HRD FAD 7.5
184 4JB1 NAP 7.5
185 4JB1 FAD 7.5
186 2OG2 MLI 7.85714
187 1LDN NAD 7.85714
188 3CIF G3H 7.85714
189 1WAP TRP 8
190 3F6R FMN 8.10811
191 3N0S ACO 8.20895
192 1RYO OXL 8.21429
193 4GYS MLI 8.21429
194 1IIM TTP 8.21429
195 4RIF 3R2 8.21429
196 4C4P GNP 8.41121
197 1FIQ MTE 8.92857
198 1FIQ SAL 8.92857
199 4ITM ATP 8.92857
200 4ZOH FAD 8.92857
201 1J99 AND 9.21502
202 2FCR FMN 9.24856
203 2P2V CSF 9.64286
204 3GJ8 GDP 9.78261
205 5Y6Q FAD 9.87654
206 1DUV PSQ 10
207 2IZ1 RES 10
208 1T3Q FAD 10.119
209 1G0N PHH 10.2473
210 1G0N NDP 10.2473
211 2TPL HPP 10.3571
212 6B8B ADP 11.245
213 4OI4 ATP 11.3043
214 4WZA ADP 11.4286
215 4WZA ACP 11.4286
216 1YNH SUO 11.7857
217 1N9G NAP 12.1429
218 3ZIA ADP 12.6984
219 5ODQ 9SB 13.0435
220 1N62 FAD 13.8554
221 5W0N 2KH 13.9286
222 1QHH ATP 15.6522
223 4XVU ATP 15.6522
224 4XTR ATP 15.6522
225 1QF9 ADP 15.9794
226 1QF9 C5P 15.9794
227 1QF9 ALF 15.9794
228 3GJ7 GDP 17.3469
229 3GJ5 GDP 17.6471
230 3CH5 GDP 19.2308
231 5DIF GNP 21.0526
232 2D7C GTP 21.4286
233 2HV8 GTP 21.875
234 5DI9 GNP 28.5714
235 3GJ4 GDP 30.303
236 3P7I P7I 30.3571
237 5ME4 HP4 37.5912
238 5LQ8 GB 41.4286
Pocket No.: 2; Query (leader) PDB : 5LV1; Ligand: 78T; Similar sites found with APoc: 27
This union binding pocket(no: 2) in the query (biounit: 5lv1.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 1KPG SAH 2.5
2 1KPH SAH 2.5
3 3H86 AP5 3.125
4 6BJ0 G6P 3.21429
5 5UFN SAH 3.36134
6 2HXW FLC 3.37553
7 2X61 NGA GAL SIA 3.87597
8 3O61 GDD 4.18848
9 1GJW MAL 4.64286
10 3I8P 840 4.64286
11 1XV5 UDP 5
12 2HJ4 PNZ 5.18518
13 4A0S NAP 5.35714
14 1H5T DAU 5.71429
15 3NRZ HPA 6.07143
16 1V97 MTE 6.07143
17 5WP4 SAH 6.42857
18 2VCH UDP 6.78571
19 1TLL FMN 7.85714
20 1HSL HIS 7.98319
21 1TPY SAH 8.57143
22 1ZUW DGL 10.2941
23 5A89 ADP 11.5385
24 5A89 FMN 11.5385
25 5O96 SAM 15.102
26 5FIT AP2 16.3265
27 2XIQ MLC 18.2143
Pocket No.: 3; Query (leader) PDB : 5LV1; Ligand: 78T; Similar sites found with APoc: 45
This union binding pocket(no: 3) in the query (biounit: 5lv1.bio3) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 2F9L GDP None
2 2C6Q IMP 1.78571
3 3QT6 2P0 2.14286
4 1MI3 NAD 2.14286
5 2XTZ GSP 2.14286
6 6FA4 GNP 2.31214
7 3DR4 G4M 2.5
8 2C78 GNP 2.5
9 1FP6 ADP 2.5
10 5GWT SIN 2.51799
11 1L2T ATP 2.55319
12 4AVO BGC BGC BGC BGC BGC BGC 2.85714
13 1EKX PAL 2.85714
14 1UPA TPP 3.21429
15 2IHU TP9 3.21429
16 2PD4 NAD 3.27273
17 2PD4 DCN 3.27273
18 2D1S SLU 3.57143
19 1RP7 TZD 3.92857
20 4EUE NAI 3.92857
21 2WOJ ADP ALF 3.92857
22 3ZS9 ADP ALF 3.92857
23 2H04 4UN 4.28571
24 4R74 F6P 4.28571
25 1Q20 A3P 4.28571
26 1Q20 PLO 4.28571
27 3O75 F1X 4.64286
28 4A8T PAO 4.64286
29 4A8H PUW 4.64286
30 1TU3 GNP 4.67836
31 6GFK SAH 4.78088
32 2FR3 REA 5.10949
33 1A4R GDP 5.2356
34 1G3M A3P 5.35714
35 1G3M PCQ 5.35714
36 4ZLU 4PW 5.35714
37 2BEK ATP 5.83658
38 1X8J A3P 6.26781
39 2C0U FAD NBT 6.42857
40 6HKE LMR 6.78571
41 4BJ8 BTN 7.14286
42 6CGZ HL6 7.5
43 4WOP CTP 9.77778
44 4D81 ADP 12.5
45 3RWO GDP 13.5135
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