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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: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 FLC 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3EB9; Ligand: FLC; Similar sites found with APoc: 132
This union binding pocket(no: 1) in the query (biounit: 3eb9.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1GXU 2HP None
2 5A96 GTP 0.803213
3 5BSH PRO 1.12782
4 5NM7 GLY 1.50376
5 1N7G NDP 1.50376
6 1N7G GDR 1.50376
7 3ZPG 5GP 1.8797
8 3LU1 NAD 1.8797
9 4ZRN NAD 1.8797
10 5W75 SUC 1.8797
11 4TVD BGC 2.25564
12 4U7W NDP 2.25564
13 4R1S NAP 2.25564
14 4J1Q NDP 2.25564
15 3RFV 15L 2.25564
16 3RFV NAI 2.25564
17 4TWP AXI 2.25564
18 4L9I 8PR 2.25564
19 3B8I OXL 2.25564
20 3ENV ABF 2.55319
21 4CNK MEU 2.63158
22 2Q0L NAP 2.63158
23 2AWN ADP 2.63158
24 2Q1W NAD 2.63158
25 1RKX NAD 3.00752
26 2GN4 UD1 3.00752
27 2PZM NAD 3.00752
28 2PZM UDP 3.00752
29 5FJN BE2 3.00752
30 5FJN FAD 3.00752
31 5A1T NAI 3.00752
32 2CH5 NAG 3.00752
33 3VPH NAD 3.00752
34 3VPH OXM 3.00752
35 4BV6 FAD 3.38346
36 1WVG APR 3.38346
37 5W8Q BU4 3.38346
38 5KJW 53C 3.38346
39 3ITJ CIT 3.38346
40 3BXF 13P 3.52941
41 3BXF FBP 3.52941
42 1RYD NDP 3.7594
43 1H6C SIN 3.7594
44 4WNK 453 3.7594
45 1RM0 NAI 3.7594
46 1OC2 TDX 3.7594
47 1OC2 NAD 3.7594
48 1G51 AMP 3.7594
49 1H6C NDP 3.7594
50 1U72 MTX 3.76344
51 1U72 NDP 3.76344
52 3NOJ PYR 3.78151
53 3GD4 NAD 4.13534
54 3GD4 FAD 4.13534
55 5BJX UDP 4.13534
56 5BJX NAD 4.13534
57 5MSO NAP 4.13534
58 4CE5 PDG 4.13534
59 5N0J FAD 4.13534
60 5U3F 7TS 4.13534
61 6C0T EE4 4.13534
62 6DNT NAD 4.13534
63 6GAS FAD 4.22961
64 5XKT GNP 4.5
65 4WOP CTP 4.51128
66 1R6D NAD 4.51128
67 3KO8 NAD 4.51128
68 3REU ATP 4.51128
69 4UUG PXG 4.51807
70 5E5U MLI 4.54545
71 6C4M NAP 4.88722
72 1G0N PHH 4.88722
73 1G0N NDP 4.88722
74 1P7T PYR 4.88722
75 5AYV KPL 4.88722
76 2XGT NSS 5.26316
77 3LZW NAP 5.26316
78 5YJS SAL 5.26316
79 3LZW FAD 5.26316
80 4WCX MET 5.26316
81 1DR1 HBI 5.29101
82 1DR1 NAP 5.29101
83 1RPN NDP 5.6391
84 4TM3 FAD 5.6391
85 2C5A NAD 5.6391
86 2C5A GDC 5.6391
87 5K3W PLP 5.6391
88 4RJK TDL 6.01504
89 1IZC PYR 6.01504
90 1D8C GLV 6.39098
91 1Q19 SSC 6.39098
92 3AB1 FAD 6.39098
93 4UP3 FAD 6.39098
94 1GPM AMP 6.76692
95 2NVA PL2 6.76692
96 5IN4 6CK 7.14286
97 5IN4 GDP 7.14286
98 5IN4 NAP 7.14286
99 2E5V FAD 7.14286
100 4KVL PLM 7.5188
101 2QE0 NAP 7.5188
102 4NTO 1PW 7.72947
103 5JCA FAD 8.09859
104 2YVJ FAD 8.25688
105 5DYO FLU 8.25688
106 2C29 NAP 8.27068
107 4LAE 1VM 8.38323
108 4LAE NAP 8.38323
109 4MOB ADP 8.64662
110 1ELI PYC 9.02256
111 1EE0 CAA 9.02256
112 2G30 ALA ALA PHE 9.30233
113 4L50 D8X 10.5263
114 1GV0 NAD 11.6541
115 1MJH ATP 11.7284
116 4GA6 AMP 12.782
117 2DXU BT5 14.0426
118 1SB8 UD2 14.6617
119 1SB8 NAD 14.6617
120 2X6T NAP 14.6617
121 1Z82 NDP 15.0376
122 5A04 NDP 17.2932
123 5A04 BGC 17.2932
124 1LK7 DER 20.524
125 2BKX F6R 22.314
126 5ZEC NAP 23.6842
127 2VOH CIT 26.9231
128 3HGM ATP 29.2517
129 1NE7 AGP 33.0827
130 2RI1 GLP 33.1915
131 1FS5 TLA 33.4586
132 1VL1 CIT 43.9655
Pocket No.: 2; Query (leader) PDB : 3EB9; Ligand: FLC; Similar sites found with APoc: 38
This union binding pocket(no: 2) in the query (biounit: 3eb9.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 4X9D U5P None
2 3E7S AT2 1.50376
3 6EUX BYB 1.8797
4 3WWX DIA 2.25564
5 4N8I COA 2.25564
6 2B6N ALA PRO THR 2.63158
7 4IV9 TSR 2.63158
8 5TQZ GLC 2.66667
9 5A1S FLC 3.7594
10 1SBR VIB 4
11 1M0S CIT 4.10959
12 5EW9 5VC 4.13534
13 4D7E FAD 4.13534
14 1I1E DM2 4.13534
15 1GOJ ADP 4.13534
16 1G6H ADP 4.28016
17 2XT3 ADP 4.51128
18 5ZZ6 ADP 4.80769
19 4D4U FUC NDG GAL FUC 4.88722
20 1C3X 8IG 4.88722
21 4U00 ADP 5.32787
22 1MJT ITU 5.6391
23 1GR0 NAD 5.6391
24 4UP3 NDP 6.39098
25 4USI AKG 6.49351
26 2HK9 ATR 6.76692
27 3G2Y GF4 6.84411
28 5HWV MBN 6.92308
29 3JUC PCA 7.18954
30 1O8B ABF 7.76256
31 5F6U 5VK 8.28025
32 2GU8 796 9.02256
33 1UJ5 5RP 9.69163
34 2VSS V55 9.77444
35 3GD8 GOL 11.2108
36 3S5W NAP 16.1654
37 4J6W C 34.1463
38 1U4J MAN 36.4407
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