Receptor
PDB id Resolution Class Description Source Keywords
4TO8 2.1 Å EC: 4.1.2.13 METHICILLIN-RESISTANT STAPHYLOCOCCUS AUREUS CLASS IIB FRUCTO BISPHOSPHATE ALDOLASE STAPHYLOCOCCUS AUREUS ZINC ENZYME METHICILLIN RESISTANT ALDOL CONDENSATION GLYCLYASE METAL-BINDING
Ref.: STRUCTURAL AND FUNCTIONAL CHARACTERIZATION OF METHICILLIN-RESISTANT STAPHYLOCOCCUS AUREUS'S CLASS FRUCTOSE 1,6-BISPHOSPHATE ALDOLASE. BIOCHEMISTRY V. 53 7604 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FLC A:302;
B:302;
Valid;
Valid;
none;
none;
ic50 = 56.9 mM
189.1 C6 H5 O7 C(C(=...
ZN B:301;
A:301;
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
4TO8 2.1 Å EC: 4.1.2.13 METHICILLIN-RESISTANT STAPHYLOCOCCUS AUREUS CLASS IIB FRUCTO BISPHOSPHATE ALDOLASE STAPHYLOCOCCUS AUREUS ZINC ENZYME METHICILLIN RESISTANT ALDOL CONDENSATION GLYCLYASE METAL-BINDING
Ref.: STRUCTURAL AND FUNCTIONAL CHARACTERIZATION OF METHICILLIN-RESISTANT STAPHYLOCOCCUS AUREUS'S CLASS FRUCTOSE 1,6-BISPHOSPHATE ALDOLASE. BIOCHEMISTRY V. 53 7604 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 4TO8 ic50 = 56.9 mM FLC C6 H5 O7 C(C(=O)[O-....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 4TO8 ic50 = 56.9 mM FLC C6 H5 O7 C(C(=O)[O-....
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: 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 : 4TO8; Ligand: FLC; Similar sites found: 87
This union binding pocket(no: 1) in the query (biounit: 4to8.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4CZG QH3 0.009456 0.42684 1.71233
2 4CZG ADP 0.009078 0.42684 1.71233
3 1F0X FAD 0.02098 0.40755 1.71233
4 4CTA ATP 0.04417 0.40085 1.71233
5 1AE1 NAP 0.04083 0.40178 1.8315
6 1RSG FAD 0.03655 0.41243 2.05479
7 2OBF SAH 0.02364 0.41626 2.07612
8 2OBF F83 0.02364 0.41626 2.07612
9 1XKQ NDP 0.02777 0.40336 2.14286
10 3A4M ADP 0.01391 0.40262 2.30769
11 5C2H 4PX 0.02108 0.41803 2.39726
12 2WOJ ADP ALF 0.02472 0.41773 2.39726
13 3O3O 2RH 0.02403 0.40868 2.39726
14 2OG2 MLI 0.00171 0.40008 2.39726
15 4LXH C1E 0.02975 0.41225 2.52708
16 3A06 FOM 0.01979 0.41291 2.73973
17 1YNQ NDP 0.01838 0.41232 2.73973
18 3A06 NDP 0.0217 0.40998 2.73973
19 5IRN ADP 0.01327 0.40658 2.73973
20 5W8V 9YP 0.03053 0.406 2.7907
21 1I9G SAM 0.01559 0.40355 2.85714
22 1E2S CSN 0.002251 0.44147 2.86299
23 3FEI CTM 0.01633 0.42373 2.99625
24 3CTL S6P 0.01264 0.42379 3.0303
25 2Q8Z NUP 0.001869 0.44565 3.08219
26 5XDR ADP 0.006067 0.43485 3.08219
27 1ZGA SAH 0.002454 0.41148 3.08219
28 4D86 ADP 0.03025 0.40225 3.08219
29 1BGQ RDC 0.0396 0.4057 3.11111
30 3ICC NAP 0.04537 0.41832 3.13725
31 1X1Z BMP 0.01504 0.41896 3.1746
32 1UZN NAP 0.02452 0.41067 3.23887
33 5L3W GDP 0.006671 0.41762 3.42466
34 1OFZ FUC 0.001804 0.44525 3.76712
35 3A1I UNU 0.03071 0.40244 3.76712
36 4TXI FAD 0.03478 0.41268 4.10959
37 2BRY FAD 0.04711 0.40828 4.10959
38 5X40 ACP 0.01785 0.40578 4.10959
39 2ZYJ PGU 0.02803 0.40468 4.10959
40 4GE6 B26 0.02621 0.40099 4.10959
41 4M3P HCS 0.009492 0.41954 4.45205
42 3FGC FMN 0.03737 0.40041 4.45205
43 2FLI DX5 0.01878 0.41052 4.54545
44 4NV7 COA 0.001976 0.46927 4.79452
45 3CV6 HXS 0.043 0.4016 4.79452
46 3CV6 NAP 0.04163 0.4016 4.79452
47 3UIE ANP 0.01206 0.40698 5
48 1B4U DHB 0.005509 0.40751 5.03597
49 3H86 AP5 0.04356 0.40139 5.20833
50 1HDO NAP 0.03892 0.40609 5.33981
51 4M37 SAH 0.03629 0.42183 5.47945
52 2WTX VDO 0.03153 0.41812 5.47945
53 2OZ5 7XY 0.02225 0.41668 5.47945
54 3RC1 NAP 0.04188 0.40224 5.47945
55 1DQX BMP 0.006407 0.41638 5.61798
56 2OD9 A1R NCA 0.03566 0.40678 5.82192
57 2HS3 FGR 0.01144 0.40389 5.82192
58 1Z6Z NAP 0.04153 0.40056 6.16438
59 2D0O ADP 0.01148 0.41418 6.4
60 2JLR ANP 0.008686 0.42251 6.50685
61 1XHL NDP 0.03213 0.40629 6.50685
62 3MI2 PFU 0.01937 0.40915 6.81004
63 5UXF 2BA 0.002666 0.44287 6.84932
64 4FUA PGH 0.007176 0.42127 6.97674
65 2FK8 SAM 0.007043 0.42469 7.19178
66 2IW3 ADP 0.01544 0.40617 7.19178
67 2QCD U5P 0.004891 0.41636 7.30769
68 4X6F 3XU 0.009876 0.4309 7.61905
69 4BVA T3 0.03829 0.41034 8.0597
70 4BVA NDP 0.02953 0.41034 8.0597
71 2F3R G5P 0.01361 0.43024 8.21256
72 3HQP FDP 0.03186 0.40473 8.56164
73 3OVR 5SP 0.01241 0.40975 8.77193
74 3G58 988 0.02882 0.40441 8.90411
75 1KPG SAH 0.01627 0.40096 10.1045
76 2VG1 FPP 0.01199 0.42302 10.5263
77 3WV8 ATP 0.01059 0.42936 11.4679
78 4YSX FAD 0.01792 0.42033 12.1795
79 3G6K POP 0.0401 0.40701 12.6623
80 5I3B HQE 0.01057 0.41464 12.6712
81 1R4A GNP 0.02386 0.4009 12.7273
82 2EFE GNH 0.01163 0.41683 13.8122
83 4TS1 TYR 0.012 0.40458 16.4384
84 4KCT FDP 0.01663 0.40928 16.7808
85 1ZUI SKM 0.01534 0.42262 19.0476
86 4C12 ADP 0.02638 0.42318 21.2329
87 1JIL 485 0.02333 0.40115 33.5616
Pocket No.: 2; Query (leader) PDB : 4TO8; Ligand: FLC; 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: 4to8.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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