Receptor
PDB id Resolution Class Description Source Keywords
1PS6 2.25 Å EC: 1.1.1.262 CRYSTAL STRUCTURE OF E.COLI PDXA ESCHERICHIA COLI PDXA; 4-HYDROXYTHREONINE-4-PHOSPHATE DEHYDROGENASE; PYRIDOXAPHOSPHATE BIOSYNTHESIS; PLP OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF ESCHERICHIA COLI PDXA, AN ENZY INVOLVED IN THE PYRIDOXAL PHOSPHATE BIOSYNTHESIS PA J.BIOL.CHEM. V. 278 43682 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4TP A:332;
Valid;
none;
submit data
215.098 C4 H10 N O7 P C([C@...
ZN A:330;
B:331;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PS6 2.25 Å EC: 1.1.1.262 CRYSTAL STRUCTURE OF E.COLI PDXA ESCHERICHIA COLI PDXA; 4-HYDROXYTHREONINE-4-PHOSPHATE DEHYDROGENASE; PYRIDOXAPHOSPHATE BIOSYNTHESIS; PLP OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF ESCHERICHIA COLI PDXA, AN ENZY INVOLVED IN THE PYRIDOXAL PHOSPHATE BIOSYNTHESIS PA J.BIOL.CHEM. V. 278 43682 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1PS6 - 4TP C4 H10 N O7 P C([C@H]([C....
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 1PS6 - 4TP C4 H10 N O7 P C([C@H]([C....
50% 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 1PS6 - 4TP C4 H10 N O7 P C([C@H]([C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 4TP; Similar ligands found: 40
No: Ligand ECFP6 Tc MDL keys Tc
1 4TP 1 1
2 DER 0.567568 0.829268
3 DEZ 0.567568 0.829268
4 PA5 0.525 0.829268
5 R10 0.525 0.829268
6 SEP 0.513514 0.833333
7 3PG 0.5 0.780488
8 6PG 0.5 0.829268
9 LG6 0.5 0.829268
10 HG3 0.5 0.731707
11 DXP 0.475 0.72093
12 M2P 0.472222 0.761905
13 GOS 0.472222 0.761905
14 5RP 0.452381 0.75
15 5SP 0.452381 0.75
16 HMS 0.452381 0.75
17 RUB 0.44186 0.744186
18 AGP 0.44186 0.863636
19 M6R 0.44186 0.863636
20 XBP 0.44186 0.744186
21 RES 0.44186 0.8125
22 E4P 0.435897 0.756098
23 KD0 0.434783 0.829268
24 9C2 0.434783 0.833333
25 F6R 0.431818 0.767442
26 TG6 0.431818 0.767442
27 A5P 0.425 0.704545
28 LXP 0.425 0.704545
29 LX1 0.425 0.72093
30 DX5 0.425 0.704545
31 CAP 0.416667 0.772727
32 52L 0.416667 0.791667
33 S6P 0.414634 0.72093
34 DG2 0.414634 0.756098
35 P6F 0.413043 0.785714
36 2FP 0.413043 0.785714
37 P6T 0.413043 0.785714
38 PAN 0.413043 0.8125
39 I22 0.413043 0.767442
40 1NT 0.403846 0.829268
Similar Ligands (3D)
Ligand no: 1; Ligand: 4TP; Similar ligands found: 254
No: Ligand Similarity coefficient
1 5OY 0.9445
2 FOM 0.9444
3 F98 0.9421
4 1AE 0.9399
5 SG3 0.9366
6 MF3 0.9330
7 KPA 0.9300
8 CUW 0.9297
9 2JJ 0.9261
10 UN1 0.9253
11 MAJ 0.9252
12 OOG 0.9227
13 1PS 0.9213
14 2FM 0.9209
15 R5P 0.9170
16 R52 0.9170
17 ATX 0.9169
18 QFJ 0.9155
19 ARG 0.9120
20 LGT 0.9116
21 RP5 0.9111
22 HSA 0.9110
23 PRO GLY 0.9097
24 HSX 0.9093
25 KPC 0.9092
26 1X4 0.9091
27 2NP 0.9070
28 RP3 0.9068
29 LUQ 0.9058
30 5WN 0.9057
31 SKF 0.9051
32 M3L 0.9044
33 IAC 0.9043
34 TZP 0.9040
35 AZM 0.9040
36 11C 0.9029
37 NNH 0.9028
38 R1P 0.9024
39 JFM 0.9020
40 9YT 0.9016
41 MZM 0.9015
42 M3P 0.9014
43 TX4 0.9008
44 DZA 0.8982
45 ENW 0.8981
46 MSL 0.8972
47 DHM 0.8972
48 HC4 0.8965
49 MP5 0.8964
50 XRS 0.8964
51 MES 0.8954
52 PMV 0.8950
53 6HN 0.8944
54 HPV 0.8943
55 5PV 0.8940
56 F6P 0.8938
57 EVF 0.8937
58 BHU 0.8937
59 Q06 0.8934
60 NPI 0.8926
61 AKG 0.8923
62 P81 0.8923
63 64Z 0.8921
64 D5X 0.8918
65 DED 0.8916
66 DI6 0.8914
67 PHE 0.8913
68 5LD 0.8910
69 TU0 0.8908
70 Q9Z 0.8901
71 HPP 0.8896
72 6C9 0.8892
73 DLT 0.8890
74 AHN 0.8888
75 1HS 0.8886
76 TYR 0.8881
77 TCA 0.8879
78 PLR 0.8874
79 0L1 0.8874
80 GO2 0.8868
81 N9J 0.8868
82 LYS 0.8866
83 DLY 0.8866
84 RGP 0.8865
85 IOS 0.8865
86 PPT 0.8865
87 DHC 0.8862
88 DPN 0.8860
89 9BF 0.8859
90 GGB 0.8857
91 CIR 0.8853
92 KDG 0.8852
93 SZ7 0.8851
94 LVD 0.8849
95 4TB 0.8849
96 7OD 0.8846
97 BGP 0.8845
98 PBA 0.8844
99 6C5 0.8843
100 GCO 0.8843
101 XRX 0.8840
102 GLR 0.8840
103 IVL 0.8838
104 GAE 0.8837
105 MD6 0.8837
106 Z70 0.8835
107 API 0.8835
108 XIZ 0.8835
109 650 0.8834
110 S0W 0.8833
111 ILO 0.8832
112 OGA 0.8828
113 G6P 0.8827
114 IPE 0.8823
115 NLQ 0.8821
116 KYN 0.8817
117 TRP 0.8814
118 IOP 0.8812
119 HCI 0.8812
120 GVA 0.8809
121 5DL 0.8807
122 P9E 0.8800
123 ZZU 0.8797
124 26P 0.8794
125 Q04 0.8793
126 DIR 0.8791
127 DAR 0.8790
128 B3U 0.8789
129 GRQ 0.8789
130 5GT 0.8786
131 JOV 0.8785
132 IAR 0.8782
133 GZ2 0.8780
134 7UC 0.8779
135 N2M 0.8779
136 EUE 0.8777
137 1L5 0.8777
138 PO6 0.8774
139 ABF 0.8774
140 BGT 0.8772
141 8U3 0.8769
142 ENO 0.8769
143 S0E 0.8769
144 PLP 0.8764
145 XI7 0.8764
146 GRF 0.8763
147 TB8 0.8762
148 LEL 0.8760
149 EN1 0.8755
150 LSQ 0.8755
151 YIE 0.8754
152 OSE 0.8748
153 PML 0.8747
154 M6P 0.8744
155 P80 0.8744
156 JZA 0.8743
157 657 0.8742
158 EYV 0.8740
159 DTY 0.8732
160 DXG 0.8728
161 P4F 0.8728
162 MRU 0.8728
163 6J5 0.8725
164 2O6 0.8723
165 SME 0.8723
166 4R1 0.8721
167 GLU 0.8718
168 SSC 0.8716
169 61M 0.8715
170 STT 0.8715
171 6FG 0.8713
172 DA3 0.8713
173 7C3 0.8713
174 X1R 0.8711
175 ZEC 0.8711
176 HL4 0.8709
177 8SZ 0.8705
178 P7Y 0.8703
179 BSA 0.8703
180 DHY 0.8702
181 DTR 0.8701
182 3YP 0.8699
183 6HO 0.8695
184 FK8 0.8690
185 HAR 0.8689
186 CXP 0.8688
187 TOH 0.8685
188 2OR 0.8685
189 STX 0.8684
190 S8V 0.8681
191 C82 0.8681
192 MLZ 0.8681
193 5OO 0.8678
194 5DS 0.8667
195 HXY 0.8666
196 F90 0.8665
197 PBN 0.8665
198 YTX 0.8664
199 FER 0.8661
200 DAH 0.8660
201 GVM 0.8660
202 BG6 0.8659
203 AHC 0.8659
204 363 0.8658
205 NMM 0.8655
206 HPO 0.8654
207 4LW 0.8653
208 5F5 0.8652
209 ACA 0.8651
210 P93 0.8650
211 TSR 0.8648
212 A6P 0.8647
213 ZON 0.8639
214 EQW 0.8637
215 3VW 0.8635
216 REL 0.8631
217 F06 0.8630
218 QUS 0.8628
219 4FP 0.8626
220 R2P 0.8621
221 3QO 0.8621
222 TYC 0.8618
223 7MW 0.8615
224 VM1 0.8614
225 PMP 0.8611
226 HLP 0.8611
227 PFF 0.8610
228 6ZX 0.8608
229 GLP 0.8606
230 36M 0.8604
231 SYE 0.8601
232 MHO 0.8600
233 HCA 0.8599
234 HGA 0.8594
235 RKV 0.8591
236 ENV 0.8589
237 QMS 0.8587
238 NF3 0.8580
239 LZ5 0.8579
240 NFZ 0.8578
241 HJH 0.8578
242 9PL 0.8576
243 GO8 0.8575
244 4LV 0.8563
245 HIC 0.8561
246 PAU 0.8557
247 TZM 0.8556
248 LL2 0.8547
249 NPA 0.8545
250 OCA 0.8541
251 MZT 0.8540
252 BZQ 0.8534
253 AG2 0.8524
254 HX8 0.8519
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PS6; Ligand: 4TP; 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: 1ps6.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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