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Receptor
PDB id Resolution Class Description Source Keywords
3CTL 2.2 Å EC: 5.1.3.- CRYSTAL STRUCTURE OF D-ALLULOSE 6-PHOSPHATE 3-EPIMERASE FROM ESCHERICHIA COLI K12 COMPLEXED WITH D-GLUCITOL 6- P HOSPHATE AND MAGNESIUM ESCHERICHIA COLI D-ALLULOSE 6-PHOSPHATE 3-EPIMERASE D-GLUCITOL 6-PHOSPHATE (BETA/ALPHA)8 BARREL CARBOHYDRATE METABOLISM ISOMERASE
Ref.: STRUCTURAL BASIS FOR SUBSTRATE SPECIFICITY IN PHOSPHATE BINDING (BETA/ALPHA)8-BARRELS: D-ALLULOSE 6-PHOSPHATE 3-EPIMERASE FROM ESCHERICHIA COLI K-12. BIOCHEMISTRY V. 47 9608 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:601;
B:602;
C:603;
D:604;
E:605;
F:606;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
S6P A:501;
B:502;
C:503;
D:504;
E:505;
F:506;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
262.152 C6 H15 O9 P C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3CTL 2.2 Å EC: 5.1.3.- CRYSTAL STRUCTURE OF D-ALLULOSE 6-PHOSPHATE 3-EPIMERASE FROM ESCHERICHIA COLI K12 COMPLEXED WITH D-GLUCITOL 6- P HOSPHATE AND MAGNESIUM ESCHERICHIA COLI D-ALLULOSE 6-PHOSPHATE 3-EPIMERASE D-GLUCITOL 6-PHOSPHATE (BETA/ALPHA)8 BARREL CARBOHYDRATE METABOLISM ISOMERASE
Ref.: STRUCTURAL BASIS FOR SUBSTRATE SPECIFICITY IN PHOSPHATE BINDING (BETA/ALPHA)8-BARRELS: D-ALLULOSE 6-PHOSPHATE 3-EPIMERASE FROM ESCHERICHIA COLI K-12. BIOCHEMISTRY V. 47 9608 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3CTL - S6P C6 H15 O9 P C([C@@H]([....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3CTL - S6P C6 H15 O9 P C([C@@H]([....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3CTL - S6P C6 H15 O9 P C([C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: S6P; Similar ligands found: 46
No: Ligand ECFP6 Tc MDL keys Tc
1 S6P 1 1
2 M2P 0.821429 0.941176
3 GOS 0.821429 0.941176
4 LXP 0.71875 0.970588
5 A5P 0.71875 0.970588
6 DX5 0.71875 0.970588
7 G6Q 0.621622 0.885714
8 AGP 0.621622 0.804878
9 M6R 0.621622 0.804878
10 FQ8 0.589744 0.942857
11 LX1 0.571429 0.885714
12 6PG 0.564103 0.861111
13 LG6 0.564103 0.861111
14 KD0 0.560976 0.861111
15 I22 0.536585 0.942857
16 H4P 0.534884 0.785714
17 HG3 0.53125 0.852941
18 R5P 0.526316 0.885714
19 TX4 0.526316 0.673913
20 R52 0.526316 0.885714
21 DG6 0.526316 0.942857
22 PA5 0.512821 0.861111
23 R10 0.512821 0.861111
24 PAI 0.489362 0.727273
25 TG6 0.487805 0.942857
26 F6R 0.487805 0.942857
27 1NT 0.479167 0.861111
28 1GP 0.470588 0.939394
29 G3P 0.470588 0.939394
30 LRY 0.468085 0.688889
31 2FP 0.465116 0.914286
32 P6T 0.465116 0.914286
33 P6F 0.465116 0.914286
34 PAN 0.465116 0.645833
35 MTL 0.464286 0.636364
36 SOR 0.464286 0.636364
37 E4P 0.459459 0.828571
38 9C2 0.454545 0.632653
39 5SP 0.439024 0.916667
40 HMS 0.439024 0.916667
41 5RP 0.439024 0.916667
42 DER 0.435897 0.861111
43 DEZ 0.435897 0.861111
44 52L 0.434783 0.659574
45 DXP 0.425 0.783784
46 4TP 0.414634 0.72093
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3CTL; Ligand: S6P; Similar sites found with APoc: 208
This union binding pocket(no: 1) in the query (biounit: 3ctl.bio4) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 4USI AKG None
2 5HWV MBN None
3 4YEF 4CQ None
4 5MBX SP5 1.2987
5 5MBX FAD 1.2987
6 5EY0 ILE 1.7316
7 6HT0 GQ8 1.93548
8 5WHU SIA GAL 2.01342
9 1QDS PGA 2.1645
10 1LYX PGA 2.1645
11 5J5R IMP 2.1645
12 5J5R 6G1 2.1645
13 3AVR OGA 2.1645
14 5KBF CMP 2.1645
15 3B9Q MLI 2.1645
16 4UTW RFW 2.18341
17 4UTU LRY 2.18341
18 3K5I AIR 2.48139
19 2J5B TYE 2.5974
20 1KJ8 GAR 2.5974
21 3IAE D7K 2.5974
22 3TAO PGH 2.5974
23 3HQP FDP 2.5974
24 3ITJ CIT 2.5974
25 1DJX I3P 2.5974
26 2BNE U5P 2.5974
27 1G8S MET 2.6087
28 6BVE PGA 3.0303
29 4WCX MET 3.0303
30 4TO8 FLC 3.0303
31 1UUO ORO 3.0303
32 1UUO FMN 3.0303
33 1UUO BRF 3.0303
34 2ZUX RAM 3.0303
35 3KDN CAP 3.0303
36 1C1D PHE 3.0303
37 4UP4 GAL NAG 3.0303
38 6BKA FMN 3.0303
39 3FXU TSU 3.0303
40 6HKE LMR 3.0303
41 1BXG HCI 3.0303
42 1Y7P RIP 3.13901
43 3PNA CMP 3.24675
44 5EYW PGA 3.4632
45 4YMX ARG 3.4632
46 5GJO PLP 3.4632
47 3A4V PYR 3.4632
48 3A4V NAD 3.4632
49 5TCI MLI 3.4632
50 4WZH FMN 3.4632
51 5N9Z CAP 3.4632
52 4LFL TG6 3.48837
53 3BW2 FMN 3.52304
54 1ME8 RVP 3.57853
55 3F4F UMP 3.59281
56 1VKF CIT 3.7234
57 2YPI PGA 3.8961
58 1TRD PGH 3.8961
59 1HQS CIT 3.8961
60 3MJY IJZ 3.8961
61 3MJY FMN 3.8961
62 2Z3Y F2N 3.8961
63 1SW0 PGA 3.8961
64 5G6U TRP 3.8961
65 3BY9 SIN 3.8961
66 2VK4 TPP 3.8961
67 1U1J MET 3.8961
68 2VBF TPP 3.8961
69 1LCF OXL 3.8961
70 1Y2F WAI 4.31655
71 1DBT U5P 4.329
72 5DZ2 212 4.329
73 3AXK NDP 4.329
74 4YNU LGC 4.329
75 5G5G MCN 4.329
76 1WDD CAP 4.329
77 1GPM CIT 4.329
78 1DTL BEP 4.34783
79 1D1Q 4NP 4.34783
80 4YMZ 13P 4.38247
81 3U6W KIV 4.68384
82 4BI7 PGA 4.7619
83 2BTM PGA 4.7619
84 3EYA TDP 4.7619
85 3W9Z FMN 4.7619
86 1W62 PYC 4.7619
87 1O5R FR9 4.7619
88 5O0J GLC 4.7619
89 4RPL FAD 4.7619
90 4RPL 3UC 4.7619
91 2CYC TYR 4.7619
92 5AHN IMP 4.7619
93 5FBK TCR 4.7619
94 1PVN MZP 4.78723
95 4JEJ 1GP 5.19481
96 2OO0 PLP 5.19481
97 2Q8Z NUP 5.19481
98 5A96 GTP 5.19481
99 1PS9 FMN 5.19481
100 2OEM 1AE 5.19481
101 2V63 CAP 5.19481
102 1IR2 CAP 5.19481
103 2VDH CAP 5.19481
104 2V6A CAP 5.19481
105 1UZH CAP 5.19481
106 1UZD CAP 5.19481
107 2V67 CAP 5.19481
108 2V68 CAP 5.19481
109 5OCS FMN 5.19481
110 4C6F DOR 5.19481
111 4C6F NCD 5.19481
112 4M0R 644 5.5409
113 5WS9 ATP 5.62771
114 1M5W DXP 5.62771
115 4Z87 5GP 5.62771
116 1Z44 FMN 5.62771
117 5CSS G3P 5.62771
118 5NM7 GLY 5.62771
119 1Z42 FMN 5.62771
120 1EP2 ORO 5.62771
121 1EP2 FMN 5.62771
122 1Z48 FMN 5.62771
123 4Z0G 5GP 5.62771
124 1Z41 FMN 5.62771
125 4Z87 GDP 5.62771
126 1RBL CAP 5.62771
127 1U4L H1S 5.88235
128 3AAQ ARU 6.06061
129 4AF0 IMP 6.06061
130 4I9A NCN 6.06061
131 3MI2 PFU 6.49351
132 2QCD U5P 6.49351
133 4HKP TKW 6.49351
134 4HKP 16B 6.49351
135 2Y7I ARG 6.55022
136 1DQX BMP 6.92641
137 4V15 PLP 6.92641
138 1OX5 1PR 6.92641
139 1Q6O LG6 6.94444
140 4P5E N6P 7.23684
141 1IGJ DGX 7.30594
142 4Q4K FMN 7.35931
143 1W1A NDG 7.35931
144 1NJJ ORX 7.35931
145 4N70 2HX 7.35931
146 2NVA PL2 7.35931
147 3P7I P7I 7.35931
148 3OIX FMN 7.35931
149 6CD1 PLS 7.35931
150 4AP9 1PS 7.46269
151 5D6T NGA 7.79221
152 3B0P FMN 7.79221
153 1LBF 137 7.79221
154 1H70 CIR 7.79221
155 3BF1 ADP 7.79221
156 3GNE FLC 7.79221
157 3OCP CMP 7.91367
158 4EMV 0R9 7.9646
159 1F76 FMN 8.22511
160 2J5V PCA 8.22511
161 3B6C SDN 8.22511
162 1XX6 ADP 8.37696
163 5GVH FMN 8.65801
164 4IGH 1EA 9.09091
165 4IGH ORO 9.09091
166 4IGH FMN 9.09091
167 4EWN 0VR 9.09091
168 3C3N FMN 9.09091
169 4M51 BEZ 9.52381
170 2C6Q NDP 9.52381
171 3L6C MLI 9.52381
172 4NAE 1GP 10.1322
173 4XJ7 ADN 10.3896
174 3HF3 FMN 10.3896
175 2HSA FMN 10.8225
176 1N62 MCN 10.8225
177 1OFD FMN 10.8225
178 1OFD AKG 10.8225
179 5HV7 RBL 11.2554
180 1X1Z BMP 11.2554
181 3EXS 5RP 11.3122
182 1LOR BMP 11.4035
183 5XFV FMN 11.6766
184 5WKC TP9 11.6883
185 3QH2 3NM 11.7647
186 5A5W GUO 12.1212
187 1OVD ORO 12.5541
188 1OVD FMN 12.5541
189 1CX9 NHP 12.987
190 4ORM 2V6 13.4199
191 4ORM FMN 13.4199
192 4ORM ORO 13.4199
193 5B48 TDN 13.8528
194 2Z6I FMN 14.7186
195 4IXH IMP 16.0173
196 1EIX BMQ 16.0173
197 3VY6 BGC BGC 17.0213
198 3KRU FMN 17.316
199 5XQL C2E 18.1818
200 4RGA 3PV 18.6147
201 1GTE IUR 18.6147
202 1GTE FMN 18.6147
203 2Z6J FMN 19.4805
204 2Y88 2ER 19.9134
205 2ZRU FMN 19.9134
206 2GJN NIS 27.7056
207 2GJN FMN 27.7056
208 3OVR 5SP 49.5614
Pocket No.: 2; Query (leader) PDB : 3CTL; Ligand: S6P; Similar sites found with APoc: 35
This union binding pocket(no: 2) in the query (biounit: 3ctl.bio4) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 4KXL 6C6 None
2 1QPB TPP 2.1645
3 5GVL PLG 2.1645
4 5GVL GI8 2.1645
5 1ZPD DPX 2.1645
6 2Y5S 78H 2.5974
7 6F5W KG1 2.5974
8 4RJK TPP 3.4632
9 2VEG PMM 3.50318
10 2AG4 OLA 3.65854
11 4TQK NAG 4.329
12 4XFR CIT 4.329
13 1FDJ 2FP 4.329
14 3T3Z 9PL 4.329
15 4DHY GLC 5.19481
16 5FAW CHT 5.19481
17 5UAV TFB 5.19481
18 6B5G NAD 5.19481
19 2F67 12B 5.59006
20 4ZCC FAD 5.62771
21 4HZO COA 5.62771
22 3AJ6 NGA 5.62771
23 5Y9D FAD 6.06061
24 2ZQO NGA 6.15385
25 1M0S CIT 6.84932
26 1EYE PMM 7.35931
27 1SR9 KIV 8.22511
28 1YBH P22 8.65801
29 2NXW TPP 9.09091
30 3H22 B53 10.3896
31 4ZNO SUC 11.6883
32 1Q7L GLY 12.5
33 1I7A PHE 12.6126
34 1ONX ASP 13.4199
35 1M5B BN1 15.1515
Pocket No.: 3; Query (leader) PDB : 3CTL; Ligand: S6P; Similar sites found with APoc: 16
This union binding pocket(no: 3) in the query (biounit: 3ctl.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 2OG2 MLI 2.1645
2 5WIU AQD 2.5974
3 2GJP MAL 4.329
4 5NC1 NAG 4.7619
5 1NVM OXL 4.7619
6 1HE1 AF3 5.92593
7 3G4Q MCH 6.16438
8 1OYF MHN 6.61157
9 5FQ0 FLC 7.01754
10 1T9D P25 7.35931
11 1T9D PYD 7.35931
12 1T9D 1MM 7.35931
13 1T9D FAD 7.35931
14 4D52 GXL 7.35931
15 6CD1 PLG 7.35931
16 5WKC FAD 11.6883
Pocket No.: 4; Query (leader) PDB : 3CTL; Ligand: S6P; Similar sites found with APoc: 10
This union binding pocket(no: 4) in the query (biounit: 3ctl.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 3D1R FBP 2.1645
2 1QPB PYM 2.1645
3 2AG4 LP3 3.65854
4 1RL4 BRR 3.7234
5 2Z48 NGA 3.8961
6 4YJK URA 4.329
7 1LVL FAD 5.62771
8 3WUR O4B 9.35672
9 3PFD FDA 10.3896
10 1QPR PPC 10.8225
Pocket No.: 5; Query (leader) PDB : 3CTL; Ligand: S6P; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3ctl.bio3) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3CTL; Ligand: S6P; Similar sites found with APoc: 4
This union binding pocket(no: 6) in the query (biounit: 3ctl.bio3) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 5W0N UPU 2.1645
2 6GNO XDI 5.18518
3 2GOO NDG 5.34351
4 1RZM PEP 6.06061
Pocket No.: 7; Query (leader) PDB : 3CTL; Ligand: S6P; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3ctl.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3CTL; Ligand: S6P; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3ctl.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3CTL; Ligand: S6P; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 3ctl.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 3CTL; Ligand: S6P; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 3ctl.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 3CTL; Ligand: S6P; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 3ctl.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 3CTL; Ligand: S6P; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 3ctl.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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