Receptor
PDB id Resolution Class Description Source Keywords
3EB9 2 Å EC: 3.1.1.17 CRYSTAL STRUCTURE OF 6-PHOSPHOGLUCONOLACTONASE FROM TRYPANOSOMA BRUCEI COMPLEXED WITH CITRATE TRYPANOSOMA BRUCEI CATALYTIC MECHANISM PENTOSE PHOSPHATE PATHWAY 6- PHOSPHOGLUCONOLACTONASE TRYPANOSOMA BRUCEI HYDROLASE ZINC BINDING SITE
Ref.: INSIGHTS INTO THE ENZYMATIC MECHANISM OF 6-PHOSPHOGLUCONOLACTONASE FROM TRYPANOSOMA BRUCEI USING STRUCTURAL DATA AND MOLECULAR DYNAMICS SIMULATION. J.MOL.BIOL. V. 388 1009 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FLC A:3209;
B:3209;
Valid;
Valid;
none;
none;
submit data
189.1 C6 H5 O7 C(C(=...
ZN A:301;
B:300;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3EB9 2 Å EC: 3.1.1.17 CRYSTAL STRUCTURE OF 6-PHOSPHOGLUCONOLACTONASE FROM TRYPANOSOMA BRUCEI COMPLEXED WITH CITRATE TRYPANOSOMA BRUCEI CATALYTIC MECHANISM PENTOSE PHOSPHATE PATHWAY 6- PHOSPHOGLUCONOLACTONASE TRYPANOSOMA BRUCEI HYDROLASE ZINC BINDING SITE
Ref.: INSIGHTS INTO THE ENZYMATIC MECHANISM OF 6-PHOSPHOGLUCONOLACTONASE FROM TRYPANOSOMA BRUCEI USING STRUCTURAL DATA AND MOLECULAR DYNAMICS SIMULATION. J.MOL.BIOL. V. 388 1009 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3E7F - 6PG C6 H13 O10 P C([C@H]([C....
2 3EB9 - FLC C6 H5 O7 C(C(=O)[O-....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3E7F - 6PG C6 H13 O10 P C([C@H]([C....
2 3EB9 - FLC C6 H5 O7 C(C(=O)[O-....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3E7F - 6PG C6 H13 O10 P C([C@H]([C....
2 3EB9 - FLC C6 H5 O7 C(C(=O)[O-....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FLC; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 FLC 1 1
2 FE CIT 0.95 0.875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3EB9; Ligand: FLC; Similar sites found: 77
This union binding pocket(no: 1) in the query (biounit: 3eb9.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1N7G NDP 0.02845 0.42866 1.50376
2 1N7G GDR 0.04244 0.41215 1.50376
3 3LU1 NAD 0.01955 0.4086 1.8797
4 4U7W NDP 0.005237 0.4342 2.25564
5 4R1S NAP 0.006213 0.42914 2.25564
6 4J1Q NDP 0.008607 0.42362 2.25564
7 3RFV 15L 0.01009 0.41887 2.25564
8 3RFV NAI 0.01213 0.4163 2.25564
9 3ENV ABF 0.003509 0.42038 2.55319
10 2Q0L NAP 0.009147 0.40565 2.63158
11 2Q1W NAD 0.03148 0.40055 2.63158
12 1RKX NAD 0.01279 0.41896 3.00752
13 2PZM NAD 0.03679 0.40746 3.00752
14 2PZM UDP 0.03679 0.40746 3.00752
15 5FJN FAD 0.04095 0.40421 3.00752
16 5FJN BE2 0.04549 0.40421 3.00752
17 2CH5 NAG 0.0091 0.40137 3.00752
18 3VPH NAD 0.03358 0.40021 3.00752
19 4BV6 FAD 0.008975 0.43735 3.38346
20 1WVG APR 0.008679 0.42062 3.38346
21 3BXF FBP 0.00003843 0.52387 3.52941
22 3BXF 13P 0.00007623 0.50491 3.52941
23 1H6C SIN 0.02485 0.41282 3.7594
24 4WNK 453 0.01522 0.41275 3.7594
25 1RM0 NAI 0.03633 0.40934 3.7594
26 1OC2 NAD 0.04848 0.40904 3.7594
27 1H6C NDP 0.03622 0.40255 3.7594
28 1U72 NDP 0.03771 0.41219 3.76344
29 1U72 MTX 0.03771 0.41219 3.76344
30 3GD4 NAD 0.0216 0.43732 4.13534
31 3GD4 FAD 0.01569 0.43652 4.13534
32 5MSO NAP 0.01341 0.41281 4.13534
33 4CE5 PDG 0.01403 0.41045 4.13534
34 5U3F 7TS 0.01236 0.40693 4.13534
35 3KO8 NAD 0.02858 0.40266 4.51128
36 3REU ATP 0.01263 0.40109 4.51128
37 4UUG PXG 0.01552 0.40687 4.51807
38 5E5U MLI 0.01727 0.4232 4.54545
39 1G0N PHH 0.04182 0.4029 4.88722
40 5AYV KPL 0.03639 0.4005 4.88722
41 2XGT NSS 0.01146 0.41614 5.26316
42 3LZW NAP 0.04702 0.41102 5.26316
43 3LZW FAD 0.03378 0.40504 5.26316
44 4WCX MET 0.01279 0.40067 5.26316
45 1DR1 NAP 0.0318 0.40545 5.29101
46 3FMI KAP 0.007292 0.41788 5.57769
47 1RPN NDP 0.007738 0.43559 5.6391
48 4TM3 FAD 0.03888 0.42071 5.6391
49 2C5A NAD 0.03137 0.41783 5.6391
50 4RJK TDL 0.02322 0.40487 6.01504
51 4UP3 FAD 0.04115 0.4024 6.39098
52 2X4Z X4Z 0.007636 0.43251 6.76692
53 2NVA PL2 0.02084 0.40206 6.76692
54 5IN4 NAP 0.03971 0.44603 7.14286
55 5IN4 6CK 0.0393 0.44603 7.14286
56 5IN4 GDP 0.03969 0.44525 7.14286
57 2E5V FAD 0.01358 0.42992 7.14286
58 5JCA FAD 0.04143 0.40394 8.09859
59 2YVJ FAD 0.03698 0.40208 8.25688
60 2C29 NAP 0.04561 0.40258 8.27068
61 1EE0 CAA 0.01991 0.40439 9.02256
62 4L50 D8X 0.0003679 0.46525 10.5263
63 1MJH ATP 0.009567 0.41225 11.7284
64 4GA6 AMP 0.003851 0.42528 12.782
65 2DXU BT5 0.02921 0.40106 14.0426
66 1SB8 NAD 0.03375 0.41256 14.6617
67 1SB8 UD2 0.03825 0.41256 14.6617
68 2X6T NAP 0.01761 0.41086 14.6617
69 1Z82 NDP 0.02178 0.40378 15.0376
70 1LK7 DER 0.008373 0.40303 20.524
71 2BKX F6R 0.0000297 0.51837 22.314
72 2VOH CIT 0.01523 0.41238 26.9231
73 3HGM ATP 0.009722 0.41192 29.2517
74 1NE7 AGP 0.00001388 0.5336 33.0827
75 2RI1 GLP 0.0008224 0.4116 33.1915
76 1FS5 TLA 0.00004946 0.51099 33.4586
77 1VL1 CIT 0.0000001593 0.54335 43.9655
Pocket No.: 2; Query (leader) PDB : 3EB9; Ligand: FLC; Similar sites found: 10
This union binding pocket(no: 2) in the query (biounit: 3eb9.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3WWX DIA 0.007358 0.42577 2.25564
2 4N8I COA 0.006078 0.40962 2.25564
3 5EW9 5VC 0.02326 0.42876 4.13534
4 4D7E FAD 0.01021 0.41212 4.13534
5 4D4U FUC NDG GAL FUC 0.01643 0.4126 4.88722
6 1GR0 NAD 0.01138 0.40782 5.6391
7 3AB1 FAD 0.01797 0.4048 6.39098
8 3JUC PCA 0.009333 0.43321 7.18954
9 2GU8 796 0.01538 0.41699 9.02256
10 1U4J MAN 0.01364 0.41767 36.4407
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