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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 27 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 26 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 19 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 FRU 1 1
2 SF6 1 1
3 LFR 1 1
4 PSV 1 1
5 SF9 1 1
6 F6P 0.564103 0.744186
7 TA6 0.564103 0.744186
8 FRU FRU 0.511111 0.888889
9 LBS 0.511111 0.888889
10 F1X 0.487805 0.744186
11 LRH 0.484848 0.882353
12 0UB 0.479167 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 with APoc: 162
This union binding pocket(no: 1) in the query (biounit: 3mpb.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 4NJS G08 None
2 5SVV FMN None
3 5UQD AKG 1.62602
4 5Y72 DST 1.62602
5 3KV5 OGA 2.03252
6 4QM9 CYS 2.31214
7 5A67 3PO 2.35849
8 3AVR OGA 2.43902
9 1NX4 AKG 2.43902
10 3UXL CFI 2.43902
11 1NP7 FAD 2.43902
12 2RDQ AKG 2.43902
13 1XPM HMG 2.43902
14 5YJS SAL 2.43902
15 5N0F 7K2 2.43902
16 1XPM CAA 2.43902
17 5JSP DQY 2.48756
18 4XAC AKG 2.84553
19 3RGA LSB 2.84553
20 1OS7 AKG 2.84553
21 4MP8 NAD 2.84553
22 4MP8 MLI 2.84553
23 2R0H CTO 3.04878
24 3M3E GAL A2G NPO 3.10559
25 6F30 UD1 3.25203
26 5DG2 GAL GLC 3.25203
27 1NOW IFG 3.25203
28 1M6P M6P 3.28947
29 2CM4 RCL 3.33333
30 4H69 10Y 3.60825
31 1Y9Q MED 3.64583
32 1UNB AKG 3.65854
33 1UNB PN1 3.65854
34 2FCU AKG 3.65854
35 3W21 AKG 3.65854
36 2V58 LZJ 3.65854
37 1OLM VTQ 3.65854
38 4PMZ BXP 3.65854
39 4CCK OGA 3.65854
40 3H9A PPY 3.7037
41 5T7I LAT NAG GAL 3.87097
42 2ET1 GLV 3.9801
43 6EOZ AKG 4.06504
44 3W8X FAD 4.06504
45 5LUN OGA 4.06504
46 5LUN ARG 4.06504
47 4NPL AKG 4.06504
48 2D6M LBT 4.40252
49 4LIT AKG 4.47154
50 3KV4 OGA 4.47154
51 3P7N FMN 4.47154
52 1RM0 NAI 4.47154
53 5Y4K AKR 4.6683
54 1I82 BGC BGC 4.7619
55 5FLJ QUE 4.83871
56 2BWA GLC BGC 4.84582
57 3PUA OGA 4.87805
58 4MNS 2AX 4.87805
59 4Q0P 0MK 4.87805
60 5LY2 OGA 4.87805
61 5F3I 5UJ 4.87805
62 5FWJ MMK 4.87805
63 5IDB BMA 4.92958
64 2IXC TRH 4.9505
65 5I0U DCY 5
66 6FOF LAT 5.10204
67 4HIA FMN 5.11364
68 6B9R 2HE 5.28455
69 6FE1 V14 5.28455
70 5GLT BGC GAL NAG GAL 5.69106
71 4QXB OGA 5.69106
72 3PG7 PTY 5.69106
73 5DM1 5D7 5.69106
74 5DM1 SAH 5.69106
75 1J3R 6PG 5.78947
76 4RYV ZEA 5.80645
77 2GC0 PAN 5.85106
78 3IT7 TLA 6.04396
79 3UB7 ACM 6.07735
80 5TKL G3H 6.09756
81 6MFL OPV 6.09756
82 5FPX GLY SER SER HIS HIS HIS HIS HIS 6.19469
83 3N9P OGA 6.50407
84 3N9Q OGA 6.50407
85 3PUR 2HG 6.50407
86 3VSV XYP 6.50407
87 2R40 EPH 6.50407
88 4MZU TYD 6.50407
89 3N9O OGA 6.50407
90 1A78 TDG 6.71642
91 5U55 S0H 6.84211
92 4YZC STU 6.91057
93 3P3N AKG 7.31707
94 2Y0I AKG 7.31707
95 2WA4 069 7.31707
96 3H7J PPY 7.31707
97 5JWP AKG 7.31707
98 4B7E OGA 7.31707
99 2XUM OGA 7.31707
100 1H2K OGA 7.31707
101 6B9T 2HE 7.31707
102 3ZDS HMQ 7.31707
103 6GBV FMN 7.53425
104 3SCH TB6 7.57576
105 3BRN SRO 7.64331
106 4IE6 UN9 7.72358
107 5YBN AKG 7.72358
108 5ZM4 9FU 7.72358
109 5ZM4 AKG 7.72358
110 4OJ8 2TQ 7.72358
111 4OJ8 AKG 7.72358
112 4M26 SIN 7.72358
113 4M26 ZZU 7.72358
114 2Z93 END 7.72358
115 3RUG DB6 8.08081
116 2O4N TPV 8.08081
117 1NYW DAU 8.12183
118 6F6D AKG 8.13008
119 5FP3 3JI 8.13008
120 3WUR O4B 8.18713
121 4NAO AKG 8.28221
122 4XCB HY0 8.53659
123 4XCB AKG 8.53659
124 4CNO 9PY 8.53659
125 2I6U NVA 8.53659
126 2XMY CDK 8.53659
127 1GT4 UNA 8.80503
128 2PA7 TYD 8.94309
129 1U3D FAD 8.94309
130 2ARC ARA 9.14634
131 5NW7 9C2 9.34959
132 3SAO NKN 9.375
133 4J25 OGA 9.60699
134 1OPB RET 9.70149
135 1GQG DCD 9.7561
136 2Q7D ANP 9.7561
137 5EPA AKG 10.0358
138 4ZU5 THM 10.4167
139 4YRD 3IT 10.9756
140 4IGQ OGA 10.9756
141 5FP4 YC8 10.9756
142 4P7X YCP 11.3821
143 4P7X AKG 11.3821
144 5BYK OAQ 11.7886
145 5BYK A3P 11.7886
146 6D61 4AA 11.7949
147 1WW5 SGA BGC 11.875
148 1ODM ASV 12.0846
149 6C1S EFV 12.1951
150 5TFZ 7BC 12.6667
151 4WUJ FMN 13.6054
152 4HSJ 6PC 14.3678
153 2YMZ LAT 14.6154
154 1ZZ7 S0H 14.6465
155 1H2M OGA 17.3077
156 4GC1 MAN MAN 19.1057
157 6FXR AKG 19.1057
158 5UMW RBF 19.8675
159 1LRH NLA 22.0859
160 3WO0 ADP 22.3577
161 3WO0 ALA 22.3577
162 5FQ0 FLC 22.807
Pocket No.: 2; Query (leader) PDB : 3MPB; Ligand: FRU; Similar sites found with APoc: 52
This union binding pocket(no: 2) in the query (biounit: 3mpb.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2YJ0 420 None
2 1FDQ HXA None
3 5E2N V14 1.21951
4 4WVW SLT 1.38889
5 5L9B AKG 1.62602
6 5YF9 NIO 2.43902
7 6FL8 TIY 2.43902
8 6FL8 ADP 2.43902
9 2IO8 ADP 2.43902
10 3U6W KIV 2.43902
11 5OPJ AHR 2.84553
12 1KPH 10A 2.84553
13 5HA0 LTD 2.84553
14 5NLD LBT 2.8777
15 3KDJ A8S 2.9703
16 1UU6 BGC BGC BGC BGC 3.125
17 3OZV FAD 3.25203
18 6F4T OGA 3.52941
19 2BNJ XYP XYP AHR FER 3.63036
20 3FW9 SLX 3.65854
21 1FH8 XYP XIF 3.65854
22 4D06 NAR 3.65854
23 1TPY 16A 4.06504
24 6AC9 ANP 4.06504
25 1ZB6 DIN 4.06504
26 2AMT GPP 4.40252
27 3NKT 1HN 4.47154
28 4AQ0 DMJ 4.47154
29 5X1M DHB 4.87805
30 5BU3 4W9 4.8913
31 4K3H 1OM 5.08475
32 4QDC ASD 5.28455
33 3KCC CMP 5.28455
34 5MW8 ATP 5.28455
35 2FLI DX5 5.90909
36 5CFT 51G 5.94595
37 3T50 FMN 6.25
38 1WUB OTP 7.30337
39 3HX3 RET 7.31707
40 4BLW AMP 7.31707
41 3G08 FEE 8.08081
42 4FFG LBS 8.53659
43 3ZXE PGZ 9.02256
44 3VQ2 LP4 LP5 MYR DAO 9.72222
45 4P8K 38C 9.7561
46 4P8K FAD 9.7561
47 2ZE9 PD7 10.1626
48 5H9Q TD2 11.6129
49 3E85 BSU 12.6582
50 1WM1 PTB 18.2927
51 4B1V LAB 25
52 4B1V ATP 25
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