Receptor
PDB id Resolution Class Description Source Keywords
1X9I 1.16 Å EC: 5.3.1.9 CRYSTAL STRUCTURE OF CRYSTAL STRUCTURE OF PHOSPHOGLUCOSE/PHOSPHOMANNOSE PHOSPHOGLUCOSE/PHOSPHOMANNOSEF ROM PYROBACULUM AEROPHILUM IN COMPLEX WITH GLUCOSE 6-PHOSP PYROBACULUM AEROPHILUM ENZYME CRENARCHAEON HYPERTHERMOPHILE PGI SUPERFAMILY GLUPHOSPHATE ISOMERASE
Ref.: STRUCTURAL BASIS FOR PHOSPHOMANNOSE ISOMERASE ACTIV PHOSPHOGLUCOSE ISOMERASE FROM PYROBACULUM AEROPHILU SUBTLE DIFFERENCE BETWEEN DISTANTLY RELATED ENZYMES BIOCHEMISTRY V. 43 14088 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
G6Q A:600;
B:601;
Valid;
Valid;
none;
none;
submit data
260.136 C6 H13 O9 P C([C@...
GOL A:701;
A:702;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1X9I 1.16 Å EC: 5.3.1.9 CRYSTAL STRUCTURE OF CRYSTAL STRUCTURE OF PHOSPHOGLUCOSE/PHOSPHOMANNOSE PHOSPHOGLUCOSE/PHOSPHOMANNOSEF ROM PYROBACULUM AEROPHILUM IN COMPLEX WITH GLUCOSE 6-PHOSP PYROBACULUM AEROPHILUM ENZYME CRENARCHAEON HYPERTHERMOPHILE PGI SUPERFAMILY GLUPHOSPHATE ISOMERASE
Ref.: STRUCTURAL BASIS FOR PHOSPHOMANNOSE ISOMERASE ACTIV PHOSPHOGLUCOSE ISOMERASE FROM PYROBACULUM AEROPHILU SUBTLE DIFFERENCE BETWEEN DISTANTLY RELATED ENZYMES BIOCHEMISTRY V. 43 14088 2004
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1X9I - G6Q C6 H13 O9 P C([C@H]([C....
2 1X9H - F6R C6 H13 O9 P C([C@H]([C....
3 1TZC - PA5 C5 H11 O9 P C([C@H]([C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1X9I - G6Q C6 H13 O9 P C([C@H]([C....
2 1X9H - F6R C6 H13 O9 P C([C@H]([C....
3 1TZC - PA5 C5 H11 O9 P C([C@H]([C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1X9I - G6Q C6 H13 O9 P C([C@H]([C....
2 1X9H - F6R C6 H13 O9 P C([C@H]([C....
3 1TZC - PA5 C5 H11 O9 P C([C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: G6Q; Similar ligands found: 36
No: Ligand ECFP6 Tc MDL keys Tc
1 G6Q 1 1
2 R5P 0.722222 1
3 R52 0.722222 1
4 M2P 0.666667 0.941176
5 S6P 0.621622 0.885714
6 E4P 0.611111 0.939394
7 M6R 0.52381 0.72093
8 AGP 0.52381 0.72093
9 LRY 0.520833 0.767442
10 DX5 0.512821 0.861111
11 A5P 0.512821 0.861111
12 LX1 0.512821 0.885714
13 LXP 0.512821 0.861111
14 LG6 0.511628 0.970588
15 6PG 0.511628 0.970588
16 PA5 0.5 0.970588
17 R10 0.5 0.970588
18 H4P 0.489362 0.744186
19 I22 0.488889 0.942857
20 KD0 0.478261 0.970588
21 TX4 0.47619 0.673913
22 DG6 0.47619 0.837838
23 HG3 0.472222 0.852941
24 PAI 0.45098 0.727273
25 F6R 0.444444 0.942857
26 TG6 0.444444 0.942857
27 G3H 0.435897 0.909091
28 P6T 0.425532 0.970588
29 PAN 0.425532 0.717391
30 P6F 0.425532 0.970588
31 2FP 0.425532 0.970588
32 1NT 0.415094 0.970588
33 5SP 0.4 0.916667
34 HMS 0.4 0.916667
35 52L 0.4 0.733333
36 5RP 0.4 0.916667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1X9I; Ligand: G6Q; Similar sites found: 96
This union binding pocket(no: 1) in the query (biounit: 1x9i.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3O3R NAP 0.02379 0.40314 0.993378
2 1CZR FMN 0.003775 0.42772 1.18343
3 3ZQ6 ADP ALF 0.00759 0.42345 1.65563
4 5FA6 NAP 0.03815 0.42327 1.65563
5 5FA6 FAD 0.03734 0.42327 1.65563
6 5FA6 FMN 0.03734 0.42327 1.65563
7 4KP7 1UQ 0.01916 0.42219 1.65563
8 4KP7 NAP 0.02371 0.42061 1.65563
9 3B6R CRN 0.01945 0.40943 1.65563
10 3WQQ IB3 0.0352 0.40679 1.65563
11 3WQQ NDP 0.0352 0.40679 1.65563
12 4C3Y ANB 0.01711 0.42722 1.98676
13 4C3Y FAD 0.01414 0.42722 1.98676
14 4WAS COO 0.03084 0.40516 1.98676
15 4A0M NAD 0.02444 0.40494 1.98676
16 2I7C AAT 0.03143 0.40272 2.12014
17 5GT9 NAP 0.01382 0.4173 2.28137
18 2POC BG6 0.000001288 0.58122 2.31788
19 4IP7 FBP 0.004226 0.42127 2.31788
20 3ZS9 ADP ALF 0.01147 0.41473 2.31788
21 2DM6 IMN 0.0372 0.40379 2.31788
22 5EB4 FAD 0.04277 0.40153 2.31788
23 4CQM NAP 0.02037 0.40771 2.45902
24 1XAJ CRB 0.01561 0.42501 2.64901
25 1XAJ NAD 0.01758 0.42326 2.64901
26 4B7X NAP 0.0293 0.4032 2.64901
27 4MAE PQQ 0.01367 0.40313 2.64901
28 5FJN FAD 0.04446 0.40235 2.64901
29 5FJN BE2 0.04934 0.40235 2.64901
30 2WC1 FMN 0.00216 0.40184 2.74725
31 3FJO FMN 0.003128 0.43352 2.98013
32 4LH0 GLV 0.0205 0.41418 2.98013
33 1DL5 SAH 0.02013 0.40415 2.98013
34 3GQT UFO 0.006323 0.40864 3.00752
35 4C0X FMN 0.01026 0.4185 3.44828
36 4C0X AQN 0.01307 0.4185 3.44828
37 1T5B FMN 0.00386 0.42726 3.48259
38 4H2D FMN 0.002524 0.43595 3.63636
39 1S8F GDP 0.008166 0.4058 3.9548
40 1TLL FMN 0.006176 0.42469 4.06977
41 1AKV FMN 0.005046 0.42892 4.08163
42 4HEQ FMN 0.008074 0.41216 4.10959
43 5XG5 A2G 0.02138 0.40301 4.13793
44 1H6H PIB 0.009449 0.42513 4.1958
45 2FCR FMN 0.004086 0.42195 4.62428
46 4K81 GTP 0.01151 0.41605 4.67836
47 4N65 FMN 0.01848 0.40858 4.71698
48 4N65 AQN 0.01831 0.40481 4.71698
49 2Z9C FMN 0.007334 0.41599 5
50 2EFE GNH 0.002588 0.43544 5.24345
51 1OBV FMN 0.004297 0.42699 5.32544
52 1FEC FAD 0.04124 0.40722 5.62914
53 1KY8 NAP 0.04673 0.40038 5.62914
54 2PT9 2MH 0.03183 0.40244 5.919
55 2ZJ3 G6P 0.0000008188 0.60287 5.96026
56 3FC4 EDO 0.0344 0.4157 5.96026
57 1IY8 NAD 0.02441 0.40497 5.99251
58 3F6R FMN 0.008991 0.406 6.75676
59 4B2D FBP 0.005038 0.41772 6.95364
60 1PR9 NAP 0.01889 0.41281 6.96721
61 1T3Q MCN 0.02757 0.40664 7.14286
62 3EYA TDP 0.01548 0.40837 7.28477
63 1V59 FAD 0.03375 0.41102 7.61589
64 2Q0L FAD 0.04139 0.40313 7.61589
65 2Q4W FAD 0.03095 0.40306 7.61589
66 5NUL FMN 0.008168 0.40998 7.97101
67 1UAD GNP 0.006145 0.4248 8.08081
68 3KAP FMN 0.006287 0.42095 8.16327
69 1NAA 6FA 0.04677 0.402 8.60927
70 4I42 1HA 0.02491 0.40214 8.77193
71 1U8Z GDP 0.005097 0.42704 8.92857
72 5IXJ THR 0.01641 0.41238 8.9404
73 2QLU ADE 0.0209 0.40324 8.9404
74 2I8T GDD 0.02075 0.40215 8.98204
75 1AG9 FMN 0.005221 0.42109 9.14286
76 1UWK URO 0.03305 0.4115 9.27152
77 1UWK NAD 0.03305 0.4115 9.27152
78 1RYA GDP 0.02111 0.40179 9.375
79 4N82 FMN 0.01203 0.40209 10.1124
80 4LTN FMN 0.01447 0.40196 10.1523
81 4LTN NAI 0.01697 0.40196 10.1523
82 2AG5 NAD 0.02729 0.40138 10.9756
83 1N62 MCN 0.0389 0.4 11.1111
84 2FWP ICR 0.006591 0.41011 11.4754
85 4IVN BMX 0.000002758 0.52399 12.5899
86 2XBL M7P 0.0002963 0.47489 12.6263
87 4Q9N NAI 0.02078 0.40846 12.7517
88 4EUE NAI 0.03166 0.40043 12.9139
89 3IP8 B85 0.00315 0.41667 14.1129
90 3SJH LAR 0.02654 0.40078 14.8148
91 4NON GDP 0.006066 0.40418 15
92 1TU3 GNP 0.01951 0.40482 19.2982
93 1R2Q GNP 0.01398 0.41937 19.4118
94 1MOQ GLP 0.000001421 0.5887 20.1987
95 4AMV F6R 0.000002169 0.57404 20.1987
96 4LZJ 22H 0.0002194 0.49625 22.1854
Pocket No.: 2; Query (leader) PDB : 1X9I; Ligand: G6Q; 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: 1x9i.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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