Receptor
PDB id Resolution Class Description Source Keywords
3MPB 1.91 Å EC: 5.-.-.- Z5688 FROM E. COLI O157:H7 BOUND TO FRUCTOSE ESCHERICHIA COLI CUPIN BETA BARREL STRUCTURAL GENOMICS MONTREAL-KINGSTON BSTRUCTURAL GENOMICS INITIATIVE BSGI ISOMERASE
Ref.: STRUCTURE-BASED ANNOTATION OF A NOVEL SUGAR ISOMERA THE PATHOGENIC E. COLI O157:H7. J.MOL.BIOL. V. 401 866 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:228;
B:229;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
FRU A:229;
B:228;
Valid;
Valid;
none;
none;
submit data
180.156 C6 H12 O6 C([C@...
GOL A:230;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MN A:1001;
B:1002;
Part of Protein;
Part of Protein;
none;
none;
submit data
54.938 Mn [Mn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3MPB 1.91 Å EC: 5.-.-.- Z5688 FROM E. COLI O157:H7 BOUND TO FRUCTOSE ESCHERICHIA COLI CUPIN BETA BARREL STRUCTURAL GENOMICS MONTREAL-KINGSTON BSTRUCTURAL GENOMICS INITIATIVE BSGI ISOMERASE
Ref.: STRUCTURE-BASED ANNOTATION OF A NOVEL SUGAR ISOMERA THE PATHOGENIC E. COLI O157:H7. J.MOL.BIOL. V. 401 866 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 3MPB - FRU C6 H12 O6 C([C@@H]1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 3MPB - FRU C6 H12 O6 C([C@@H]1[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3MPB - FRU C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FRU; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 LFR 1 1
2 SF6 1 1
3 FRU 1 1
4 SF9 1 1
5 PSV 1 1
6 F6P 0.564103 0.744186
7 TA6 0.564103 0.744186
8 LBS 0.511111 0.888889
9 F1X 0.487805 0.744186
10 LRH 0.484848 0.882353
11 0UB 0.479167 0.888889
12 FRU FRU 0.466667 0.888889
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3MPB; Ligand: FRU; Similar sites found: 81
This union binding pocket(no: 1) in the query (biounit: 3mpb.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4NJS G08 0.02278 0.403 None
2 5UQD AKG 0.0005368 0.4057 1.62602
3 4GJY OGA 0.00004757 0.44232 1.70213
4 3KV5 OGA 0.001047 0.47444 2.03252
5 5A3T MMK 0.01903 0.40562 2.03252
6 4QM9 CYS 0.0000502 0.44606 2.31214
7 1NP7 FAD 0.0156 0.40727 2.43902
8 2RDQ AKG 0.01113 0.40531 2.43902
9 1XPM HMG 0.01776 0.40456 2.43902
10 1XPM CAA 0.01754 0.4007 2.43902
11 5JSP DQY 0.00003604 0.46315 2.48756
12 3RGA LSB 0.005839 0.41061 2.84553
13 4MP8 NAD 0.03486 0.40014 2.84553
14 3OPT AKG 0.005834 0.4286 3.25203
15 4ANW O92 0.01672 0.40955 3.25203
16 2CM4 RCL 0.013 0.40215 3.33333
17 1Y9Q MED 0.00007639 0.4396 3.64583
18 2V58 LZJ 0.02092 0.41584 3.65854
19 1OLM VTQ 0.01071 0.41376 3.65854
20 3H9A PPY 0.0005462 0.42923 3.7037
21 2ET1 GLV 0.0001583 0.43657 3.9801
22 3W8X FAD 0.02513 0.41349 4.06504
23 5LUN OGA 0.0114 0.41105 4.06504
24 5LUN ARG 0.01558 0.40459 4.06504
25 3KV4 OGA 0.0004791 0.4855 4.47154
26 3NKT 1HN 0.001801 0.40669 4.47154
27 4LIT AKG 0.001761 0.40416 4.47154
28 5FLJ QUE 0.00001464 0.53914 4.83871
29 4Q0P 0MK 0.0007085 0.55314 4.87805
30 4MNS 2AX 0.004528 0.45293 4.87805
31 5F3I 5UJ 0.02098 0.42287 4.87805
32 3PUA OGA 0.0005138 0.41975 4.87805
33 2Q8C AKG 0.00836 0.41682 4.87805
34 2IXC TRH 0.008006 0.41197 4.9505
35 5I0U DCY 0.00004734 0.48824 5
36 5HX8 66P 0.01406 0.40671 5.28455
37 5DM1 SAH 0.02117 0.41194 5.69106
38 5DM1 5D7 0.02211 0.41194 5.69106
39 4QXB OGA 0.002726 0.4043 5.69106
40 1J3R 6PG 0.004757 0.40352 5.78947
41 2GC0 PAN 0.0006492 0.45626 5.85106
42 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.0002884 0.47468 6.19469
43 3PUR 2HG 0.007525 0.42233 6.50407
44 5IVE 6E8 0.01005 0.41906 6.50407
45 3N9P OGA 0.0004964 0.40648 6.50407
46 3N9Q OGA 0.0005217 0.40576 6.50407
47 3N9O OGA 0.0005532 0.40515 6.50407
48 4YZC STU 0.01928 0.41096 6.91057
49 4B7E OGA 0.0000445 0.53736 7.31707
50 2WA4 069 0.00001272 0.53535 7.31707
51 3H7J PPY 0.0001787 0.47662 7.31707
52 2Y0I AKG 0.00002229 0.46786 7.31707
53 3P3N AKG 0.00001272 0.46219 7.31707
54 2XUM OGA 0.00001628 0.45811 7.31707
55 1H2K OGA 0.00001621 0.45788 7.31707
56 3ZDS HMQ 0.002893 0.41302 7.31707
57 3SCH TB6 0.0007472 0.40179 7.57576
58 4OJ8 AKG 0.00111 0.41422 7.72358
59 4M26 SIN 0.0138 0.40709 7.72358
60 4M26 ZZU 0.0138 0.40709 7.72358
61 3RUG DB6 0.03791 0.40356 8.08081
62 2O4N TPV 0.01761 0.40204 8.08081
63 1NYW DAU 0.01121 0.40162 8.12183
64 5FP3 3JI 0.007568 0.41481 8.13008
65 4XCB HY0 0.001995 0.44698 8.53659
66 2XMY CDK 0.04316 0.41169 8.53659
67 1U3D FAD 0.004316 0.43404 8.94309
68 5HV0 AKG 0.004395 0.41399 9.21659
69 3SAO NKN 0.001998 0.42942 9.375
70 1GQG DCD 0.00006101 0.51258 9.7561
71 4ZU5 THM 0.001476 0.43773 10.4167
72 4YRD 3IT 0.00004016 0.53082 10.9756
73 4P7X AKG 0.009629 0.40274 11.3821
74 4P7X YCP 0.009629 0.40274 11.3821
75 1ODM ASV 0.007673 0.41772 12.0846
76 5TFZ 7BC 0.00001422 0.49835 12.6667
77 4WUJ FMN 0.009573 0.40478 13.6054
78 1ZZ7 S0H 0.0006748 0.43046 14.6465
79 1H2M OGA 0.00001599 0.5634 17.3077
80 1LRH NLA 0.00004168 0.48909 22.0859
81 3WO0 ALA 0.03296 0.40039 22.3577
Pocket No.: 2; Query (leader) PDB : 3MPB; Ligand: FRU; 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: 3mpb.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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