Receptor
PDB id Resolution Class Description Source Keywords
3GAY 1.8 Å EC: 4.1.2.13 STRUCTURE OF GIARDIA FRUCTOSE-1,6-BIPHOSPHATE ALDOLASE IN CO TAGATOSE-1,6-BIPHOSPHATE GIARDIA INTESTINALIS CLASS II FRUCTOSE-16-BISPHOSPHATE ALDOLASE GLYCOLYTIC PATHGIARDIA LAMBLIA DRUG TARGET GLYCOLYSIS LYASE
Ref.: STRUCTURAL INSIGHTS INTO THE SUBSTRATE BINDING AND STEREOSELECTIVITY OF GIARDIA FRUCTOSE-1,6-BISPHOSPH ALDOLASE. BIOCHEMISTRY V. 48 3186 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
P6T A:327;
B:329;
Valid;
Valid;
none;
none;
Kd = 20 nM
340.116 C6 H14 O12 P2 C([C@...
ZN A:326;
B:328;
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
3GAY 1.8 Å EC: 4.1.2.13 STRUCTURE OF GIARDIA FRUCTOSE-1,6-BIPHOSPHATE ALDOLASE IN CO TAGATOSE-1,6-BIPHOSPHATE GIARDIA INTESTINALIS CLASS II FRUCTOSE-16-BISPHOSPHATE ALDOLASE GLYCOLYTIC PATHGIARDIA LAMBLIA DRUG TARGET GLYCOLYSIS LYASE
Ref.: STRUCTURAL INSIGHTS INTO THE SUBSTRATE BINDING AND STEREOSELECTIVITY OF GIARDIA FRUCTOSE-1,6-BISPHOSPH ALDOLASE. BIOCHEMISTRY V. 48 3186 2009
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 2ISW Ki = 37 nM PGH C2 H6 N O6 P C(C(=O)NO)....
2 3GAY Kd = 20 nM P6T C6 H14 O12 P2 C([C@H]([C....
3 3OHI Ki = 14 uM HDX C8 H13 N O9 P2 C1=CN(C(=O....
4 3GB6 - P6F C6 H14 O12 P2 C([C@H]([C....
5 2ISV Ki = 37 nM PGH C2 H6 N O6 P C(C(=O)NO)....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 2ISW Ki = 37 nM PGH C2 H6 N O6 P C(C(=O)NO)....
2 3GAY Kd = 20 nM P6T C6 H14 O12 P2 C([C@H]([C....
3 3OHI Ki = 14 uM HDX C8 H13 N O9 P2 C1=CN(C(=O....
4 3GB6 - P6F C6 H14 O12 P2 C([C@H]([C....
5 2ISV Ki = 37 nM PGH C2 H6 N O6 P C(C(=O)NO)....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4TO8 ic50 = 56.9 mM FLC C6 H5 O7 C(C(=O)[O-....
2 2ISW Ki = 37 nM PGH C2 H6 N O6 P C(C(=O)NO)....
3 3GAY Kd = 20 nM P6T C6 H14 O12 P2 C([C@H]([C....
4 3OHI Ki = 14 uM HDX C8 H13 N O9 P2 C1=CN(C(=O....
5 3GB6 - P6F C6 H14 O12 P2 C([C@H]([C....
6 2ISV Ki = 37 nM PGH C2 H6 N O6 P C(C(=O)NO)....
7 3C52 - PGH C2 H6 N O6 P C(C(=O)NO)....
8 3N9S Ki = 0.07 uM TD4 C6 H15 N O10 P2 C(CCOP(=O)....
9 3C56 Ki = 0.013 uM PH4 C5 H13 N O10 P2 C(CN(C(=O)....
10 1GVF - PGH C2 H6 N O6 P C(C(=O)NO)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: P6T; Similar ligands found: 41
No: Ligand ECFP6 Tc MDL keys Tc
1 2FP 1 1
2 P6T 1 1
3 P6F 1 1
4 F6R 0.7 0.971429
5 TG6 0.7 0.971429
6 RUB 0.634146 0.942857
7 XBP 0.634146 0.942857
8 PA5 0.609756 0.942857
9 R10 0.609756 0.942857
10 I22 0.555556 0.971429
11 PAN 0.555556 0.702128
12 M2P 0.526316 0.970588
13 6PG 0.511111 0.942857
14 LG6 0.511111 0.942857
15 HMS 0.5 0.944444
16 5RP 0.5 0.944444
17 5SP 0.5 0.944444
18 KD0 0.479167 0.942857
19 LXP 0.47619 0.888889
20 DX5 0.47619 0.888889
21 LX1 0.47619 0.861111
22 A5P 0.47619 0.888889
23 DER 0.465116 0.942857
24 DEZ 0.465116 0.942857
25 S6P 0.465116 0.914286
26 MRU 0.458333 0.825
27 DXP 0.454545 0.861111
28 TX4 0.444444 0.659574
29 R52 0.444444 0.970588
30 R5P 0.444444 0.970588
31 DG6 0.444444 0.864865
32 HG3 0.435897 0.828571
33 52L 0.431373 0.717391
34 RES 0.425532 0.702128
35 G6Q 0.425532 0.970588
36 M6R 0.425532 0.744186
37 AGP 0.425532 0.744186
38 1NT 0.418182 0.942857
39 4TP 0.413043 0.785714
40 LRY 0.407407 0.75
41 H4P 0.403846 0.767442
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3GAY; Ligand: P6T; Similar sites found: 48
This union binding pocket(no: 1) in the query (biounit: 3gay.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Z6I FMN 0.002159 0.42412 2.16718
2 1LVK MNT BEF 0.02229 0.4071 2.47678
3 3MI2 PFU 0.027 0.40238 2.50896
4 1DQX BMP 0.006553 0.40345 2.62172
5 1OVD ORO 0.008977 0.41466 2.89389
6 1OVD FMN 0.008977 0.41466 2.89389
7 2QCD U5P 0.00459 0.4065 3.07692
8 1MO9 KPC 0.01408 0.43336 3.09598
9 1GTE IUR 0.01134 0.40789 3.09598
10 1GTE FMN 0.01134 0.40789 3.09598
11 1UUO BRF 0.02076 0.41287 3.40557
12 1UUO FMN 0.01942 0.41287 3.40557
13 1UUO ORO 0.01942 0.41287 3.40557
14 2B4G FMN 0.006914 0.40864 3.78549
15 2Y88 2ER 0.001689 0.44639 4.09836
16 3BW2 FMN 0.001501 0.44212 4.33437
17 1PS9 FMN 0.004825 0.40915 4.33437
18 5LIA 6XN 0.04625 0.40086 4.33437
19 3GDQ ADP 0.01313 0.405 4.41176
20 4ORM ORO 0.01356 0.42573 4.64396
21 4ORM 2V6 0.01356 0.42573 4.64396
22 4ORM FMN 0.01356 0.42573 4.64396
23 4EWN 0VR 0.0007452 0.42481 4.74308
24 4Q4K FMN 0.00076 0.44891 4.95356
25 2GJN NIS 0.001632 0.4376 4.95356
26 2GJN FMN 0.001383 0.4376 4.95356
27 1LYX PGA 0.0006636 0.42322 5.64516
28 5CSS G3P 0.0002452 0.4191 5.75221
29 2Q8Z NUP 0.00416 0.4136 5.84795
30 3MJY IJZ 0.01155 0.40525 5.88235
31 3MJY FMN 0.01155 0.40525 5.88235
32 1UJP CIT 0.00214 0.42822 5.90406
33 2FLI DX5 0.00191 0.42455 5.90909
34 2Z6J FMN 0.003243 0.42593 6.19195
35 4IGH ORO 0.03654 0.40534 6.19195
36 4IGH FMN 0.03654 0.40534 6.19195
37 4IGH 1EA 0.03654 0.40534 6.19195
38 4KQI RBZ 0.01237 0.40271 6.81115
39 2ZRU FMN 0.002662 0.43863 7.12074
40 4D04 FAD 0.04534 0.40014 11.1455
41 4D04 NAP 0.04534 0.40014 11.1455
42 3QIN P1Y 0.0228 0.41349 11.3333
43 1OFD FMN 0.01753 0.40039 11.7647
44 5A5W GUO 0.001112 0.45929 13.0435
45 1ME8 RVP 0.01546 0.40391 17.3375
46 1PVN MZP 0.02033 0.4014 17.3375
47 1KBI PYR 0.005942 0.41152 18.5759
48 1KBJ FMN 0.006237 0.40913 18.5759
Pocket No.: 2; Query (leader) PDB : 3GAY; Ligand: P6T; 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: 3gay.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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