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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 13 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 (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: 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 : 4TO8; Ligand: FLC; Similar sites found with APoc: 113
This union binding pocket(no: 1) in the query (biounit: 4to8.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 3MKH FAD 1.71233
2 4CZG ADP 1.71233
3 4CZG QH3 1.71233
4 1F0X FAD 1.71233
5 4CTA ATP 1.71233
6 1AE1 NAP 1.8315
7 4TXJ THM 2.05479
8 1RSG FAD 2.05479
9 2OBF F83 2.07612
10 1XKQ NDP 2.14286
11 3NGL NAP 2.17391
12 3A4M ADP 2.30769
13 5C2H 4PX 2.39726
14 2WOJ ADP ALF 2.39726
15 3O3O 2RH 2.39726
16 2OG2 MLI 2.39726
17 2P4Y C03 2.52708
18 3A06 FOM 2.73973
19 1YNQ NDP 2.73973
20 3A06 NDP 2.73973
21 5IRN ADP 2.73973
22 1TYU GLA MAN RAM TYV GLA MAN RAM TYV 2.73973
23 1I9G SAM 2.85714
24 1E2S CSN 2.86299
25 3FEI CTM 2.99625
26 3CTL S6P 3.0303
27 1LOR BMP 3.07018
28 2Q8Z NUP 3.08219
29 5XDR ADP 3.08219
30 4XGU ADP 3.08219
31 6A8H AHR AHR AHR 3.08219
32 4D86 ADP 3.08219
33 1RO7 CSF 3.0888
34 5TED SKM 3.09735
35 1BGQ RDC 3.11111
36 1X1Z BMP 3.1746
37 1UZN NAP 3.23887
38 5L3W GDP 3.42466
39 5N81 8Q2 3.42466
40 1OFZ FUC 3.76712
41 6DXS HJ7 4.10959
42 4TXI FAD 4.10959
43 2BRY FAD 4.10959
44 5X40 ACP 4.10959
45 2ZYJ PGU 4.10959
46 4GE6 B26 4.10959
47 3RMK BML 4.10959
48 4M3P HCS 4.45205
49 5WC2 ADP 4.45205
50 3FGC FMN 4.45205
51 4QIJ 1HA 4.45205
52 5M7P ADP 4.45205
53 2FLI DX5 4.54545
54 4NV7 COA 4.79452
55 3UIE ANP 5
56 1B4U DHB 5.03597
57 3H86 AP5 5.20833
58 2WTX UDP 5.47945
59 2WTX VDO 5.47945
60 2OZ5 7XY 5.47945
61 3RC1 NAP 5.47945
62 1DQX BMP 5.61798
63 1DL5 SAH 5.82192
64 2OD9 A1R NCA 5.82192
65 2HS3 FGR 5.82192
66 1P1M MET 6.16438
67 4J7U YTZ 6.16438
68 4J7U NAP 6.16438
69 1Z6Z NAP 6.16438
70 2D0O ADP 6.4
71 2JLR ANP 6.50685
72 1XHL NDP 6.50685
73 3MI2 PFU 6.81004
74 5UXF 2BA 6.84932
75 5XJ7 87O 6.96517
76 4FUA PGH 6.97674
77 2FK8 SAM 7.19178
78 2IW3 ADP 7.19178
79 2QCD U5P 7.30769
80 2D3M COA 7.53425
81 5IWQ PLP 7.53425
82 4X6F 3XU 7.61905
83 5I7S NAD 7.97101
84 5I7S E9P 7.97101
85 4BVA T3 8.0597
86 4BVA NDP 8.0597
87 2F3R G5P 8.21256
88 3HQP FDP 8.56164
89 3OVR 5SP 8.77193
90 3G58 988 8.90411
91 1KPG SAH 10.1045
92 5L3R GCP 10.274
93 2VG1 FPP 10.5263
94 5F8F SFG 11.3014
95 3WV8 ATP 11.4679
96 1LDN NAD 11.6438
97 4YSX FAD 12.1795
98 1XG5 NAP 12.1864
99 3G6K POP 12.6623
100 1XLI GLT 12.6712
101 5I3B HQE 12.6712
102 1R4A GNP 12.7273
103 2EFE GNH 13.8122
104 3NFD COA 14.0411
105 3VRV YSD 14.7601
106 6C3C EJ1 15.0685
107 4TS1 TYR 16.4384
108 4KCT FDP 16.7808
109 2J9C ATP 18.4874
110 1ZUI SKM 19.0476
111 1MJH ATP 20.3704
112 4C12 ADP 21.2329
113 1JIL 485 33.5616
Pocket No.: 2; Query (leader) PDB : 4TO8; Ligand: FLC; Similar sites found with APoc: 27
This union binding pocket(no: 2) in the query (biounit: 4to8.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 5MW8 ATP 1.71233
2 3UDZ ADP 1.71233
3 1NE6 SP1 1.76678
4 5W3K 9TY 2.05479
5 5W3K NDP 2.05479
6 3OGV PTQ 2.39726
7 4NSQ COA 2.63158
8 1H82 FAD 2.73973
9 4QOS ADP 3.01887
10 1GZ6 NAI 3.08219
11 4HKP TKW 3.42466
12 3NVD OAN 3.76712
13 6GXA TB8 4.45205
14 2AG5 NAD 4.47154
15 3LOO B4P 4.79452
16 1FNN ADP 5.13699
17 1S16 ANP 5.13699
18 4E03 ADP 5.33981
19 3RC1 TLO 5.47945
20 5AE2 FAD 6.16438
21 1NY5 ADP 6.50685
22 2WU6 DKI 7.34908
23 3IQE H4M 8.83392
24 1XKV ATP 9.58904
25 5Z2L NDP 10.6122
26 2EBS BGC BGC XYS BGC XYS BGC XYS 11.9863
27 4YSX EPH 12.1795
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