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 (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3OVQ - 5RP C5 H11 O8 P C([C@H]([C....
2 3OVR - 5SP C5 H11 O8 P C([C@H]([C....
3 3CTL - S6P C6 H15 O9 P C([C@@H]([....
4 2FLI - DX5 C5 H13 O8 P C([C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: S6P; Similar ligands found: 43
No: Ligand ECFP6 Tc MDL keys Tc
1 S6P 1 1
2 M2P 0.821429 0.941176
3 DX5 0.71875 0.970588
4 A5P 0.71875 0.970588
5 LXP 0.71875 0.970588
6 M6R 0.621622 0.804878
7 G6Q 0.621622 0.885714
8 AGP 0.621622 0.804878
9 LX1 0.571429 0.885714
10 6PG 0.564103 0.861111
11 LG6 0.564103 0.861111
12 KD0 0.560976 0.861111
13 I22 0.536585 0.942857
14 H4P 0.534884 0.785714
15 HG3 0.53125 0.852941
16 DG6 0.526316 0.942857
17 R5P 0.526316 0.885714
18 R52 0.526316 0.885714
19 TX4 0.526316 0.673913
20 R10 0.512821 0.861111
21 PA5 0.512821 0.861111
22 PAI 0.489362 0.727273
23 TG6 0.487805 0.942857
24 F6R 0.487805 0.942857
25 1NT 0.479167 0.861111
26 1GP 0.470588 0.939394
27 G3P 0.470588 0.939394
28 LRY 0.468085 0.688889
29 2FP 0.465116 0.914286
30 P6T 0.465116 0.914286
31 PAN 0.465116 0.645833
32 P6F 0.465116 0.914286
33 MTL 0.464286 0.636364
34 SOR 0.464286 0.636364
35 E4P 0.459459 0.828571
36 5SP 0.439024 0.916667
37 HMS 0.439024 0.916667
38 5RP 0.439024 0.916667
39 DER 0.435897 0.861111
40 DEZ 0.435897 0.861111
41 52L 0.434783 0.659574
42 DXP 0.425 0.783784
43 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: 98
This union binding pocket(no: 1) in the query (biounit: 3ctl.bio4) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5MBX SP5 0.02401 0.40916 1.2987
2 5MBX FAD 0.02401 0.40916 1.2987
3 1QDS PGA 0.001549 0.45301 2.1645
4 1LYX PGA 0.0006274 0.4244 2.1645
5 3AVR OGA 0.02257 0.40653 2.1645
6 3B9Q MLI 0.04454 0.40118 2.1645
7 4UTU LRY 0.0006302 0.46124 2.18341
8 4UTW RFW 0.0007916 0.4254 2.18341
9 3TAO PGH 0.001161 0.40365 2.5974
10 1DJX I3P 0.01735 0.40203 2.5974
11 1G8S MET 0.02713 0.40501 2.6087
12 4WCX MET 0.005525 0.43208 3.0303
13 4TO8 FLC 0.01264 0.42379 3.0303
14 3KDN CAP 0.01626 0.41199 3.0303
15 3PNA CMP 0.01891 0.40422 3.24675
16 5EYW PGA 0.001094 0.46591 3.4632
17 4WZH FMN 0.004114 0.417 3.4632
18 4LFL TG6 0.01145 0.41084 3.48837
19 1ME8 RVP 0.01621 0.40297 3.57853
20 4ZBY URA 0.02734 0.40382 3.60825
21 1SW0 PGA 0.001004 0.45688 3.8961
22 2YPI PGA 0.001856 0.44921 3.8961
23 3MJY FMN 0.008437 0.41136 3.8961
24 3MJY IJZ 0.008437 0.41136 3.8961
25 3BY9 SIN 0.025 0.40398 3.8961
26 2VK4 TPP 0.008446 0.40338 3.8961
27 1U1J MET 0.01774 0.40191 3.8961
28 1LCF OXL 0.04556 0.4012 3.8961
29 1DBT U5P 0.002009 0.42548 4.329
30 3AXK NDP 0.001936 0.41039 4.329
31 4YNU LGC 0.0201 0.40922 4.329
32 5G5G MCN 0.01349 0.40661 4.329
33 1WDD CAP 0.005828 0.40211 4.329
34 1D1Q 4NP 0.02421 0.4036 4.34783
35 4YMZ 13P 0.0006485 0.4772 4.38247
36 2BTM PGA 0.001627 0.45733 4.7619
37 3EYA TDP 0.006026 0.40978 4.7619
38 3W9Z FMN 0.005458 0.4067 4.7619
39 1W62 PYC 0.02101 0.40615 4.7619
40 1O5R FR9 0.01175 0.40372 4.7619
41 2OO0 PLP 0.003057 0.42536 5.19481
42 1PS9 FMN 0.00491 0.40883 5.19481
43 2OEM 1AE 0.0009977 0.408 5.19481
44 2V63 CAP 0.004681 0.40797 5.19481
45 2V6A CAP 0.005013 0.40488 5.19481
46 1UZD CAP 0.005822 0.40393 5.19481
47 2V68 CAP 0.005954 0.40171 5.19481
48 1IR2 CAP 0.004839 0.40097 5.19481
49 4C6F DOR 0.01904 0.40005 5.19481
50 1M5W DXP 0.007001 0.43066 5.62771
51 1Z44 FMN 0.006853 0.41333 5.62771
52 1Z41 FMN 0.007312 0.40823 5.62771
53 1Z42 FMN 0.01131 0.40706 5.62771
54 1RBL CAP 0.007103 0.40195 5.62771
55 3AAQ ARU 0.01291 0.40748 6.06061
56 4AF0 IMP 0.005461 0.40685 6.06061
57 4I9A NCN 0.007844 0.40327 6.06061
58 3MI2 PFU 0.00605 0.43298 6.49351
59 2QCD U5P 0.001265 0.43021 6.49351
60 4HKP TKW 0.001583 0.41541 6.49351
61 4HKP 16B 0.0056 0.40622 6.49351
62 2Y7I ARG 0.01288 0.40834 6.55022
63 1DQX BMP 0.002036 0.42338 6.92641
64 1Q6O LG6 0.0002567 0.44555 6.94444
65 4Q4K FMN 0.002952 0.42328 7.35931
66 3P7I P7I 0.02328 0.40386 7.35931
67 3OIX FMN 0.007085 0.40363 7.35931
68 1NJJ ORX 0.004723 0.40078 7.35931
69 3B0P FMN 0.0006363 0.45614 7.79221
70 5D6T NGA 0.00452 0.43386 7.79221
71 3GNE FLC 0.02328 0.40385 7.79221
72 1AD4 HH2 0.01198 0.40209 7.79221
73 4EMV 0R9 0.005841 0.40542 7.9646
74 1F76 FMN 0.008469 0.40333 8.22511
75 3B6C SDN 0.02734 0.40025 8.22511
76 4EWN 0VR 0.00154 0.43881 9.09091
77 4IGH FMN 0.01742 0.42106 9.09091
78 4IGH ORO 0.01742 0.42106 9.09091
79 4IGH 1EA 0.01742 0.42106 9.09091
80 4M51 BEZ 0.02661 0.40625 9.52381
81 4NAE 1GP 0.01431 0.41644 10.1322
82 3HF3 FMN 0.007662 0.40053 10.3896
83 1N62 MCN 0.016 0.40323 10.8225
84 1X1Z BMP 0.005026 0.43676 11.2554
85 3EXS 5RP 0.0001129 0.50812 11.3122
86 3QH2 3NM 0.003387 0.44679 11.7647
87 5A5W GUO 0.001346 0.45549 12.1212
88 1OVD FMN 0.005656 0.42378 12.5541
89 4ORM 2V6 0.04085 0.40237 13.4199
90 4ORM FMN 0.04085 0.40237 13.4199
91 4ORM ORO 0.04085 0.40237 13.4199
92 2Z6I FMN 0.001807 0.41265 14.7186
93 1EIX BMQ 0.00247 0.42159 16.0173
94 4IXH IMP 0.002556 0.40006 16.0173
95 3VY6 BGC BGC 0.01295 0.41214 17.0213
96 3KRU FMN 0.002854 0.43241 17.316
97 2Y88 2ER 0.0007078 0.46344 19.9134
98 2GJN NIS 0.0007619 0.40157 27.7056
Pocket No.: 2; Query (leader) PDB : 3CTL; Ligand: S6P; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3ctl.bio4) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3CTL; Ligand: S6P; Similar sites found: 16
This union binding pocket(no: 3) in the query (biounit: 3ctl.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2OG2 MLI 0.02517 0.41863 2.1645
2 5GVL PLG 0.01849 0.4062 2.1645
3 5GVL GI8 0.01849 0.4062 2.1645
4 1ZPD DPX 0.0127 0.40277 2.1645
5 4IVG ANP 0.0182 0.41494 2.5974
6 2Y5S 78H 0.008455 0.41121 2.5974
7 1NVM OXL 0.02701 0.40079 4.7619
8 4DHY GLC 0.008609 0.4117 5.19481
9 2F67 12B 0.02161 0.40048 5.59006
10 1HE1 AF3 0.02302 0.40335 5.92593
11 2ZQO NGA 0.02211 0.40404 6.15385
12 1OYF MHN 0.01207 0.41813 6.61157
13 4N70 2HX 0.02053 0.40929 7.35931
14 1EYE PMM 0.01431 0.40041 7.35931
15 1YBH P22 0.006099 0.42226 8.65801
16 1ONX ASP 0.02539 0.40019 13.4199
Pocket No.: 4; Query (leader) PDB : 3CTL; Ligand: S6P; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3ctl.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3CTL; Ligand: S6P; Similar sites found: 6
This union binding pocket(no: 5) in the query (biounit: 3ctl.bio3) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3D1R FBP 0.003939 0.42685 2.1645
2 1QPB PYM 0.005256 0.41725 2.1645
3 1QPB TPP 0.005383 0.41679 2.1645
4 2Z48 NGA 0.007734 0.40159 3.8961
5 3AJ6 NGA 0.02741 0.40056 5.62771
6 1L3I SAH 0.04159 0.40153 8.33333
Pocket No.: 6; Query (leader) PDB : 3CTL; Ligand: S6P; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3ctl.bio3) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3CTL; Ligand: S6P; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3CTL; Ligand: S6P; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3CTL; Ligand: S6P; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 3CTL; Ligand: S6P; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 3CTL; Ligand: S6P; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 3CTL; Ligand: S6P; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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