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Receptor
PDB id Resolution Class Description Source Keywords
1FS5 1.73 Å EC: 5.3.1.10 A DISCOVERY OF THREE ALTERNATE CONFORMATIONS IN THE ACTIVE S GLUCOSAMINE-6-PHOSPHATE ISOMERASE ESCHERICHIA COLI ALLOSTERIC ENZYME ENTROPIC EFFECTS ALDOSE-KETOSE ISOMERASEMULTIPLE CONFORMERS ISOMERASE
Ref.: STRUCTURAL FLEXIBILITY, AN ESSENTIAL COMPONENT OF T ALLOSTERIC ACTIVATION IN ESCHERICHIA COLI GLUCOSAMINE-6-PHOSPHATE DEAMINASE. ACTA CRYSTALLOGR.,SECT.D V. 58 10 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
16G A:1267;
B:2267;
Valid;
Valid;
none;
none;
submit data
301.188 C8 H16 N O9 P CC(=O...
TLA A:1268;
Valid;
none;
submit data
150.087 C4 H6 O6 [C@@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1FS5 1.73 Å EC: 5.3.1.10 A DISCOVERY OF THREE ALTERNATE CONFORMATIONS IN THE ACTIVE S GLUCOSAMINE-6-PHOSPHATE ISOMERASE ESCHERICHIA COLI ALLOSTERIC ENZYME ENTROPIC EFFECTS ALDOSE-KETOSE ISOMERASEMULTIPLE CONFORMERS ISOMERASE
Ref.: STRUCTURAL FLEXIBILITY, AN ESSENTIAL COMPONENT OF T ALLOSTERIC ACTIVATION IN ESCHERICHIA COLI GLUCOSAMINE-6-PHOSPHATE DEAMINASE. ACTA CRYSTALLOGR.,SECT.D V. 58 10 2002
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1HOR - AGP C6 H16 N O8 P C([C@@H]([....
2 1FRZ - 16G C8 H16 N O9 P CC(=O)N[C@....
3 1FQO - F6R C6 H13 O9 P C([C@H]([C....
4 1HOT - 16G C8 H16 N O9 P CC(=O)N[C@....
5 1FS5 - TLA C4 H6 O6 [C@@H]([C@....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1HOR - AGP C6 H16 N O8 P C([C@@H]([....
2 1FRZ - 16G C8 H16 N O9 P CC(=O)N[C@....
3 1FQO - F6R C6 H13 O9 P C([C@H]([C....
4 1HOT - 16G C8 H16 N O9 P CC(=O)N[C@....
5 1FS5 - TLA C4 H6 O6 [C@@H]([C@....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2BKX - F6R C6 H13 O9 P C([C@H]([C....
2 2BKV - PGA C2 H5 O6 P C(C(=O)O)O....
3 1HOR - AGP C6 H16 N O8 P C([C@@H]([....
4 1FRZ - 16G C8 H16 N O9 P CC(=O)N[C@....
5 1FQO - F6R C6 H13 O9 P C([C@H]([C....
6 1HOT - 16G C8 H16 N O9 P CC(=O)N[C@....
7 1FS5 - TLA C4 H6 O6 [C@@H]([C@....
8 1NE7 - AGP C6 H16 N O8 P C([C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 16G; Similar ligands found: 46
No: Ligand ECFP6 Tc MDL keys Tc
1 16G 1 1
2 4QY 1 1
3 BMX 1 1
4 NGS 0.611111 0.803279
5 NNG 0.603774 0.890909
6 BM3 0.591837 0.735849
7 A2G 0.591837 0.735849
8 NDG 0.591837 0.735849
9 HSQ 0.591837 0.735849
10 NGA 0.591837 0.735849
11 NAG 0.591837 0.735849
12 ABF 0.553191 0.685185
13 HSX 0.553191 0.685185
14 RP5 0.553191 0.685185
15 BGP 0.55102 0.75
16 A6P 0.55102 0.75
17 M6D 0.55102 0.75
18 M6P 0.55102 0.75
19 G6P 0.55102 0.75
20 BG6 0.55102 0.75
21 4R1 0.509434 0.867925
22 GLP 0.509434 0.867925
23 AHG 0.489362 0.642857
24 50A 0.461538 0.62069
25 RF5 0.461538 0.62069
26 FDQ 0.444444 0.631579
27 GRF 0.442308 0.836364
28 FGR 0.4375 0.786885
29 RI2 0.436364 0.685185
30 NG1 0.42623 0.981132
31 GN1 0.42623 0.981132
32 ASG 0.419355 0.774194
33 G6S NAG 0.418919 0.727273
34 T6P 0.416667 0.696429
35 G16 0.413793 0.754717
36 CBS CBS 0.411765 0.724138
37 NDG NAG 0.411765 0.724138
38 CBS 0.411765 0.724138
39 NAG A2G 0.411765 0.724138
40 NAG GDL 0.411765 0.724138
41 NAG NGA 0.411765 0.724138
42 D6G 0.410714 0.722222
43 NDG GAL 0.409091 0.732143
44 NLC 0.409091 0.732143
45 GAL NDG 0.409091 0.732143
46 XYT 0.402985 0.696429
Ligand no: 2; Ligand: TLA; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 TAR 1 1
2 TLA 1 1
3 SRT 1 1
4 RAT 0.588235 1
5 LGT 0.588235 1
6 GAE 0.588235 1
7 LAC 0.5 0.611111
8 2OP 0.5 0.611111
9 IPM 0.47619 0.8
10 LFC 0.434783 0.777778
11 ICT 0.416667 0.727273
12 DXX 0.411765 0.777778
13 MAK 0.4 0.941176
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1FS5; Ligand: 16G; Similar sites found with APoc: 8
This union binding pocket(no: 1) in the query (biounit: 1fs5.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1VRP IOM 2.25564
2 1U6R IOM 3.00752
3 4PO2 ASN ARG LEU LEU LEU THR GLY 3.40426
4 3ZJX BOG 4.88722
5 1PVC ILE SER GLU VAL 8.82353
6 3KP6 SAL 9.93377
7 2WBV SIA 10.0529
8 2AZC 3TL 30.303
Pocket No.: 2; Query (leader) PDB : 1FS5; Ligand: 16G; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1fs5.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1FS5; Ligand: 16G; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1fs5.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1FS5; Ligand: 16G; Similar sites found with APoc: 1
This union binding pocket(no: 4) in the query (biounit: 1fs5.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 2P4T NAP 19.3548
Pocket No.: 5; Query (leader) PDB : 1FS5; Ligand: 16G; 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: 1fs5.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1FS5; Ligand: 16G; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1fs5.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1FS5; Ligand: TLA; Similar sites found with APoc: 194
This union binding pocket(no: 7) in the query (biounit: 1fs5.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2W5P CL8 None
2 1XHC FAD 1.12782
3 1ELI PYC 1.50376
4 3GD8 GOL 1.79372
5 1M0S CIT 1.82648
6 4L50 D8X 1.8797
7 4ZCC NAI 1.8797
8 4ZCC FAD 1.8797
9 2GZ3 NAP 1.8797
10 2VVL FAD 1.8797
11 4MP8 MLI 1.8797
12 4MP8 NAD 1.8797
13 5J60 FAD 1.8797
14 5F7R GLC GLC 1.8797
15 3BXF 13P 1.96078
16 3BXF FBP 1.96078
17 2ZTS ADP 1.99203
18 1ZK7 FAD 2.25564
19 4MO2 FDA 2.25564
20 4MO2 FAD 2.25564
21 5MIT FAD 2.25564
22 5MIT NAP 2.25564
23 1Q1R FAD 2.25564
24 5TOW NAI 2.25564
25 5TOW ADN 2.25564
26 4W6Z 8ID 2.25564
27 5U8U FAD 2.25564
28 2VVM FAD 2.25564
29 1H6C NDP 2.25564
30 5ZEC NAP 2.25564
31 1KNR FAD 2.63158
32 1RYD NDP 2.63158
33 5W75 SUC 2.63158
34 3OND NAD 2.63158
35 3OND ADN 2.63158
36 1YY5 FAD 2.63158
37 4AT0 FAD 2.63158
38 5A96 GTP 2.81124
39 3NOJ PYR 2.94118
40 3FPZ AHZ 3.00752
41 4BVA NDP 3.00752
42 1D1T NAD 3.00752
43 1RSG FAD 3.00752
44 2X1L MET 3.00752
45 1YKJ FAD 3.00752
46 4BVA T3 3.00752
47 5J7X FAD 3.00752
48 2FR1 NDP 3.00752
49 4J4H NAI 3.0888
50 4J4H 1J1 3.0888
51 4JK3 NAD 3.0888
52 1Q9I TEO 3.38346
53 1Q9I FAD 3.38346
54 1V8B NAD 3.38346
55 5KJW 53C 3.38346
56 1P0F NAP 3.38346
57 4MIG G3F 3.7594
58 4FWE FAD 3.7594
59 4YRI 4JH 3.7594
60 3UOY NAP 3.7594
61 3UOY FAD 3.7594
62 3B8I OXL 3.7594
63 5YB7 FAD 3.7594
64 2GU8 796 3.7594
65 3EFS BTN 3.7594
66 5YB7 ORN 3.7594
67 3IHG FAD 3.7594
68 3LXD FAD 3.7594
69 1V59 FAD 3.7594
70 1D4D FAD 4.13534
71 2YG3 FAD 4.13534
72 4MOP 2H5 4.13534
73 1DLJ NAI 4.13534
74 1DLJ UGA 4.13534
75 3NJ4 NAD 4.13534
76 1U3U BNF 4.13534
77 1U3U NAD 4.13534
78 3B9Q MLI 4.13534
79 4HXY NDP 4.13534
80 1ZVW PRP 4.49735
81 1H82 GZZ 4.51128
82 3AB1 FAD 4.51128
83 1H82 FAD 4.51128
84 4C3Y FAD 4.51128
85 1REO FAD 4.51128
86 5FI3 NAP 4.7619
87 5YU3 NAD 4.88722
88 5YU3 PRO 4.88722
89 5TS5 FAD 4.88722
90 4RQU NAD 4.88722
91 5H81 NAP 4.88722
92 3NCQ ATP 5.04202
93 2GAG FAD 5.05051
94 2GAG FOA 5.05051
95 2GAG NAD 5.05051
96 5M67 ADE 5.26316
97 5M67 3D1 5.26316
98 5M67 NAD 5.26316
99 2F1K NAP 5.26316
100 1I8T FAD 5.6391
101 2CDC XYP 5.6391
102 2CDC NAP 5.6391
103 4D79 ATP 5.6391
104 1RP0 AHZ 5.6391
105 2C1X UDP 5.6391
106 2UVO NAG 5.84795
107 1YQD NAP 6.01093
108 4RPL FAD 6.01504
109 4RPL 3UC 6.01504
110 3QJ4 FAD 6.01504
111 1LLU NAD 6.01504
112 1VI2 NAD 6.01504
113 1NPD NAD 6.01504
114 5VKT NAP 6.07735
115 1G51 AMP 6.39098
116 6F5W KG1 6.39098
117 3WGT QSC 6.39098
118 3WGT FAD 6.39098
119 3AYI HCI 6.39098
120 3AYI FAD 6.39098
121 5TTJ FAD 6.39098
122 4GUT FAD 6.45161
123 4HSU FAD 6.45161
124 4GUS FAD 6.45161
125 2J9D ADP 6.72269
126 3T4L ZEA 6.76692
127 2HK9 ATR 6.76692
128 2F5Z FAD 6.76692
129 2HK9 NAP 6.76692
130 3ZNN 4WL 6.76692
131 3ZNN FAD 6.76692
132 3WBF API 6.76692
133 3WBF NAP 6.76692
134 3RNM FAD 6.76692
135 2EV9 NAP 6.84411
136 2EV9 SKM 6.84411
137 3AD8 FAD 6.89655
138 3AD8 PYC 6.89655
139 6FA4 D1W 6.93642
140 2Z3Y F2N 7.14286
141 2ZJ1 ARJ 7.14286
142 2ZJ1 NAD 7.14286
143 3VGL BGC 7.14286
144 3HQP FDP 7.14286
145 5MRH Q9Z 7.14286
146 3LL5 IPE 7.22892
147 3LL5 ADP 7.22892
148 1O8B ABF 7.30594
149 4YRY FAD 7.5188
150 5F6U 5VK 7.64331
151 2B6N ALA PRO THR 7.89474
152 5MBX FAD 7.89474
153 5MBX SP5 7.89474
154 5ZYN FAD 7.89474
155 4JDR FAD 7.89474
156 1FWV SGA MAG FUC 8.20895
157 5MQ6 NDP 8.27068
158 1NVT NAP 8.36237
159 4U7W NDP 8.64662
160 5BUK FAD 8.64662
161 5ZZ6 NAD 8.65385
162 5ZZ6 ADP 8.65385
163 5BVA FAD 9.02256
164 1MO9 KPC 9.3985
165 1MO9 FAD 9.3985
166 6ER9 NAP 9.3985
167 5UAV TFB 9.3985
168 5UAV NDP 9.3985
169 2E5V FAD 9.77444
170 1P77 ATR 9.77444
171 4YSX FAD 10.1064
172 5TCI MLI 10.5072
173 2CUL FAD 10.7759
174 6F3M NAD 11.2782
175 3TWO NDP 11.2782
176 3GF4 UPG 11.5385
177 3GF4 FAD 11.5385
178 1GPM AMP 11.6541
179 4IV9 FAD 12.0301
180 2YVJ FAD 12.406
181 2YVF NAD 12.406
182 2YVF FAD 12.406
183 3CTY FAD 12.406
184 1UJ5 5RP 12.7753
185 5G3U FDA 13.5338
186 5G3U ITW 13.5338
187 1NYT NAP 13.9098
188 2C7G FAD 14.2857
189 2C7G ODP 14.2857
190 5NM7 GLY 15.0376
191 3ENV ABF 15.3191
192 1LK7 DER 19.6507
193 1VL1 CIT 26.2931
194 3EB9 FLC 33.4586
Pocket No.: 8; Query (leader) PDB : 1FS5; Ligand: TLA; 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: 1fs5.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 1FS5; Ligand: TLA; 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: 1fs5.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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