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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 13 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 (19)
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 5UD0 - G3H C3 H7 O6 P C([C@H](C=....
3 3C52 - PGH C2 H6 N O6 P C(C(=O)NO)....
4 5UCK - 13P C3 H7 O6 P C(C(=O)COP....
5 5UCN - 13P C3 H7 O6 P C(C(=O)COP....
6 5VJF - 13P C3 H7 O6 P C(C(=O)COP....
7 3N9S Ki = 0.07 uM TD4 C6 H15 N O10 P2 C(CCOP(=O)....
8 5UD2 - 13P C3 H7 O6 P C(C(=O)COP....
9 5UD4 - P6T C6 H14 O12 P2 C([C@H]([C....
10 5UCP - G3H C3 H7 O6 P C([C@H](C=....
11 5UD3 - P6F C6 H14 O12 P2 C([C@H]([C....
12 3C56 Ki = 0.013 uM PH4 C5 H13 N O10 P2 C(CN(C(=O)....
13 5UCZ - 13P C3 H7 O6 P C(C(=O)COP....
14 2ISW Ki = 37 nM PGH C2 H6 N O6 P C(C(=O)NO)....
15 3GAY Kd = 20 nM P6T C6 H14 O12 P2 C([C@H]([C....
16 3OHI Ki = 14 uM HDX C8 H13 N O9 P2 C1=CN(C(=O....
17 3GB6 - P6F C6 H14 O12 P2 C([C@H]([C....
18 2ISV Ki = 37 nM PGH C2 H6 N O6 P C(C(=O)NO)....
19 1GVF - PGH C2 H6 N O6 P C(C(=O)NO)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: P6T; Similar ligands found: 44
No: Ligand ECFP6 Tc MDL keys Tc
1 P6T 1 1
2 2FP 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 9C2 0.543478 0.6875
13 GOS 0.526316 0.970588
14 M2P 0.526316 0.970588
15 6PG 0.511111 0.942857
16 LG6 0.511111 0.942857
17 HMS 0.5 0.944444
18 5SP 0.5 0.944444
19 5RP 0.5 0.944444
20 KD0 0.479167 0.942857
21 DX5 0.47619 0.888889
22 LX1 0.47619 0.861111
23 LXP 0.47619 0.888889
24 A5P 0.47619 0.888889
25 DEZ 0.465116 0.942857
26 DER 0.465116 0.942857
27 S6P 0.465116 0.914286
28 MRU 0.458333 0.825
29 DXP 0.454545 0.861111
30 DG6 0.444444 0.864865
31 TX4 0.444444 0.659574
32 R52 0.444444 0.970588
33 R5P 0.444444 0.970588
34 HG3 0.435897 0.828571
35 52L 0.431373 0.717391
36 AGP 0.425532 0.744186
37 G6Q 0.425532 0.970588
38 RES 0.425532 0.702128
39 M6R 0.425532 0.744186
40 1NT 0.418182 0.942857
41 4TP 0.413043 0.785714
42 FQ8 0.408163 0.916667
43 LRY 0.407407 0.75
44 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 with APoc: 135
This union binding pocket(no: 1) in the query (biounit: 3gay.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2JK0 ASP 1.23839
2 1J3R 6PG 1.57895
3 2Q8M AMP 1.85759
4 3EYK EYK 1.85759
5 5FBK TCR 1.85759
6 4WOE ADP 1.85759
7 3EWA ANP 1.86335
8 2YPI PGA 2.02429
9 3TW1 AHN 2.1097
10 1IUP ALQ 2.12766
11 4HE2 AMP 2.16718
12 2Z6I FMN 2.16718
13 2AWN ADP 2.16718
14 1YKJ FAD 2.16718
15 3OVR 5SP 2.19298
16 1OFZ FUL 2.24359
17 5A7Y SAH 2.24359
18 2Z49 AMG 2.47678
19 2WHX ADP 2.47678
20 4HKP TKW 2.47678
21 1LVK MNT BEF 2.47678
22 3MI2 PFU 2.50896
23 2PZE ATP 2.62009
24 4J25 OGA 2.62009
25 3TAO PGH 2.62172
26 1DQX BMP 2.62172
27 43CA NPO 2.65487
28 3GLC R5P 2.71186
29 1Q6O LG6 2.77778
30 4K91 SIN 2.78638
31 4TVD BGC 2.78638
32 4JEJ 1GP 2.86885
33 1OVD ORO 2.89389
34 1OVD FMN 2.89389
35 4YMU ATP 2.91667
36 1JJ7 ADP 3.07692
37 2QCD U5P 3.07692
38 1MO9 KPC 3.09598
39 1GTE IUR 3.09598
40 1GTE FMN 3.09598
41 5GJO PLP 3.09598
42 4WZ6 ATP 3.10345
43 1SW0 PGA 3.22581
44 1FQJ ALF 3.40136
45 1YQT ADP 3.40557
46 5YV5 ADP 3.40557
47 1TRD PGH 3.40557
48 1UUO ORO 3.40557
49 1UUO FMN 3.40557
50 1UUO BRF 3.40557
51 2AK3 AMP 3.53982
52 3QPB URA 3.5461
53 2BTM PGA 3.57143
54 5EYW PGA 3.61446
55 6BVE PGA 3.67347
56 5XFV FMN 3.71517
57 4M3P HCS 3.71517
58 1JI0 ATP 3.75
59 1B0U ATP 3.81679
60 5AHN IMP 4.02477
61 5LTJ ADP 4.02477
62 5X7Q GLC GLC 4.02477
63 1P19 IMP 4.0724
64 2Y88 2ER 4.09836
65 3HCH RSM 4.10959
66 3NHB ADP 4.24837
67 3BW2 FMN 4.33437
68 1PS9 FMN 4.33437
69 3C3N FMN 4.48718
70 4ORM 2V6 4.64396
71 4ORM ORO 4.64396
72 4ORM FMN 4.64396
73 5ZXD ATP 4.64396
74 5F7U GLC GLC 4.64396
75 4EWN 0VR 4.74308
76 4U00 ADP 4.91803
77 4Q4K FMN 4.95356
78 2GJN NIS 4.95356
79 2GJN FMN 4.95356
80 1MVQ MMA 5.08475
81 5VN0 FAD 5.21236
82 5T9C G3P 5.22388
83 4JLS 3ZE 5.26316
84 1CX9 NHP 5.26316
85 3QH2 3NM 5.42986
86 3EXS 5RP 5.42986
87 3GE7 AFQ 5.57276
88 4YMZ 13P 5.57769
89 1LYX PGA 5.64516
90 5CSS G3P 5.75221
91 3B5J 12D 5.76132
92 5F90 LMR 5.76923
93 2HK9 SKM 5.81818
94 2Q8Z NUP 5.84795
95 3MJY IJZ 5.88235
96 3MJY FMN 5.88235
97 1UJP CIT 5.90406
98 2FLI DX5 5.90909
99 2Z6J FMN 6.19195
100 4IGH 1EA 6.19195
101 4IGH ORO 6.19195
102 4IGH FMN 6.19195
103 4NAE 1GP 6.22222
104 2ZE3 AKG 6.54545
105 4KQI RBZ 6.81115
106 3WW2 SF9 7.03125
107 2ZRU FMN 7.12074
108 1RRC ADP 7.6412
109 5GVH FMN 7.64331
110 5X2N ALA 7.73994
111 1QDS PGA 7.96813
112 1UYY BGC BGC 8.39695
113 5C9J DAO 8.8968
114 1G6H ADP 8.94942
115 1US2 XYP XYP XYP XYP 9.28793
116 1TE2 PGA 10.177
117 6BKA FMN 10.2167
118 1OXV ANP 10.2167
119 4BI7 PGA 10.5058
120 1CY2 TMP 10.5263
121 6CZY PMP 11.1455
122 4D04 FAD 11.1455
123 4D04 NAP 11.1455
124 3QIN P1Y 11.3333
125 5FUI APY 11.3636
126 1OFD FMN 11.7647
127 5A5W GUO 13.0435
128 1WZ1 DNS 16.2602
129 1PVN MZP 17.3375
130 1ME8 RVP 17.3375
131 1KBI FMN 18.5759
132 1KBI PYR 18.5759
133 1KBJ FMN 18.5759
134 3PA8 621 19.2913
135 3IWD M2T 20.9677
Pocket No.: 2; Query (leader) PDB : 3GAY; Ligand: P6T; Similar sites found with APoc: 26
This union binding pocket(no: 2) in the query (biounit: 3gay.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 4PPF FLC 2.16718
2 5DZ2 212 2.78638
3 4D52 GIV 2.85714
4 4D52 GXL 2.85714
5 1MO9 FAD 3.09598
6 2OUA AES 3.19149
7 2EB5 OXL 3.37079
8 3DOO SKM 4.33213
9 3W9F I3P 4.61538
10 5TCI MLI 4.64396
11 5LUN OGA 4.64396
12 4JNJ BTN 5.21739
13 5F90 GLA GAL 5.76923
14 4P86 5GP 6.55738
15 4WEI GLC GAL 6.85921
16 3F81 STT 7.10383
17 2ZX2 RAM 8.20513
18 5EW9 5VC 8.48709
19 4GID 0GH 8.97833
20 5L2R MLA 10.2167
21 1OFD AKG 11.7647
22 1B74 DGN 12.9921
23 2W5P CL8 14.094
24 5KK4 44E 16.6667
25 3KC1 2T6 16.9139
26 2ZFZ ARG 25.3165
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