Receptor
PDB id Resolution Class Description Source Keywords
2FCU 1.6 Å EC: 7.-.-.- SYRB2 WITH ALPHA-KETOGLUTARATE PSEUDOMONAS SYRINGAE MONONUCLEAR IRON CUPIN HALOGENASE BIOSYNTHETIC PROTEIN
Ref.: CRYSTAL STRUCTURE OF THE NON-HAEM IRON HALOGENASE S SYRINGOMYCIN BIOSYNTHESIS. NATURE V. 440 368 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AKG A:897;
B:898;
Valid;
Valid;
none;
none;
submit data
146.098 C5 H6 O5 C(CC(...
DSU A:896;
Invalid;
none;
submit data
496.546 C22 H40 O12 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2FCU 1.6 Å EC: 7.-.-.- SYRB2 WITH ALPHA-KETOGLUTARATE PSEUDOMONAS SYRINGAE MONONUCLEAR IRON CUPIN HALOGENASE BIOSYNTHETIC PROTEIN
Ref.: CRYSTAL STRUCTURE OF THE NON-HAEM IRON HALOGENASE S SYRINGOMYCIN BIOSYNTHESIS. NATURE V. 440 368 2006
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 2FCV - AKG C5 H6 O5 C(CC(=O)O)....
2 2FCU - AKG C5 H6 O5 C(CC(=O)O)....
3 2FCT - AKG C5 H6 O5 C(CC(=O)O)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 217 families.
1 2FCV - AKG C5 H6 O5 C(CC(=O)O)....
2 2FCU - AKG C5 H6 O5 C(CC(=O)O)....
3 2FCT - AKG C5 H6 O5 C(CC(=O)O)....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 2FCV - AKG C5 H6 O5 C(CC(=O)O)....
2 2FCU - AKG C5 H6 O5 C(CC(=O)O)....
3 2FCT - AKG C5 H6 O5 C(CC(=O)O)....
4 3GJB - AKG C5 H6 O5 C(CC(=O)O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AKG; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 AKG 1 1
2 OOG 0.5 0.947368
3 69O 0.458333 0.714286
4 2IT 0.423077 0.615385
5 SHF 0.416667 0.666667
6 3PY 0.409091 0.652174
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2FCU; Ligand: AKG; Similar sites found: 119
This union binding pocket(no: 1) in the query (biounit: 2fcu.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4M26 AKG 0.001417 0.44518 1.27796
2 3AVS OGA 0.0003316 0.48353 1.59744
3 3AVR OGA 0.001093 0.45021 1.59744
4 4CLI 5P8 0.04822 0.41151 1.59744
5 5HV0 AKG 0.000006567 0.57796 1.84332
6 4GCZ FMN 0.02234 0.40457 1.91693
7 4DE9 VTP 0.02081 0.41919 2.0979
8 3SQP FAD 0.03373 0.46161 2.23642
9 3PQB VGP 0.01187 0.42375 2.23642
10 4RFR RHN 0.0000001773 0.50733 2.46305
11 3KV4 OGA 0.00256 0.43291 2.55591
12 5UQD AKG 0.003583 0.42199 2.55591
13 5C3R AKG 0.0003082 0.41894 2.55591
14 5C3R HMU 0.0003082 0.41894 2.55591
15 3N9O OGA 0.001402 0.44701 2.8754
16 3N9Q OGA 0.00145 0.44613 2.8754
17 3N9P OGA 0.001246 0.4365 2.8754
18 3WVR AMP 0.01564 0.40818 2.8754
19 4GJY OGA 0.000006208 0.5666 2.97872
20 1P0Z FLC 0.005855 0.4198 3.05344
21 1OS7 TAU 0.00007647 0.4171 3.18021
22 1OS7 AKG 0.00007647 0.4171 3.18021
23 1GP6 SIN 0.0002881 0.51206 3.19489
24 1GP6 QUE 0.0003114 0.51206 3.19489
25 3PUA OGA 0.00028 0.47974 3.19489
26 3ZDS M8O 0.008616 0.41321 3.19489
27 3ZDS OMD 0.01139 0.40482 3.19489
28 3KV5 OGA 0.01051 0.4019 3.19489
29 4MLO PAM 0.0165 0.4055 3.26087
30 3FW4 CAQ 0.03024 0.40483 3.37079
31 5I0U DCY 0.0007391 0.4675 3.5
32 4YRD 3IT 0.002414 0.42602 3.51438
33 3SCH TB6 0.004323 0.41098 3.53535
34 1ZZ7 S0H 0.006708 0.40524 3.53535
35 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.0004745 0.40467 3.53982
36 2JIG PD2 0.00001542 0.54922 3.57143
37 1J3R 6PG 0.004916 0.42632 3.68421
38 4IAW LIZ 0.002686 0.4072 3.7234
39 3ETH ATP 0.01914 0.41233 3.83387
40 5FWJ MMK 0.004998 0.40356 3.83387
41 1UNB AKG 0.00001392 0.40716 3.85852
42 1KGI T4A 0.01332 0.4228 3.93701
43 4NPL AKG 0.000002692 0.57982 4
44 5M0T AKG 0.006878 0.41057 4.08163
45 2OG7 SIN 0.00003172 0.4913 4.15335
46 2WYA HMG 0.02892 0.41377 4.15335
47 1OIK AKG 0.00000749 0.56198 4.31894
48 1OIJ AKG 0.0003052 0.44959 4.31894
49 1OIK C26 0.00004756 0.44515 4.31894
50 3SAO NKN 0.004756 0.42964 4.375
51 5LUN OGA 0.00001067 0.5344 4.47284
52 1DRY AAG 0.0004805 0.50318 4.79233
53 1A78 TDG 0.0127 0.40656 5.22388
54 1FDQ HXA 0.01367 0.42864 5.34351
55 4IGQ THR M3L GLN 0.003427 0.44666 5.43131
56 4IGQ OGA 0.000274 0.43682 5.43131
57 5F3I 5UJ 0.04857 0.41662 5.43131
58 3OPT AKG 0.006401 0.41234 5.43131
59 5FWE OGA 0.007501 0.41179 5.43131
60 2Q8C AKG 0.006252 0.41094 5.43131
61 5LY2 OGA 0.007289 0.40811 5.43131
62 2Q8E OGA 0.008853 0.40748 5.43131
63 2OS2 OGA 0.009079 0.40686 5.43131
64 2YBP 2HG 0.0121 0.40061 5.43131
65 3W21 AKG 0.0005842 0.43554 5.49451
66 3ZW2 GLA NAG GAL FUC 0.007115 0.42709 5.74713
67 3ZW2 NAG GAL FUC 0.01013 0.41572 5.74713
68 4OCT AKG 0.000001229 0.54665 5.85586
69 1H2K OGA 0.000008625 0.56002 6.07029
70 1H2M OGA 0.000008792 0.55951 6.07029
71 2XUM OGA 0.000009559 0.55765 6.07029
72 3P3N AKG 0.00001074 0.55493 6.07029
73 2Y0I AKG 0.00003532 0.5255 6.07029
74 4B7E OGA 0.00003844 0.52339 6.07029
75 2WA4 069 0.000006522 0.49744 6.07029
76 5C5T AKG 0.00004213 0.49476 6.14035
77 1WUB OTP 0.0496 0.41103 6.17978
78 4Y3O OGA 0.0007089 0.46339 6.38978
79 4CCK OGA 0.0009566 0.44202 6.38978
80 4CCO OGA 0.001906 0.43019 6.38978
81 1ZOA 140 0.01978 0.42709 6.38978
82 4XCB AKG 0.000004258 0.5527 6.51341
83 4XCB HY0 0.00001272 0.40953 6.51341
84 4J25 OGA 0.000008707 0.55373 7.42358
85 2YMZ LAT 0.003907 0.4196 7.69231
86 4P7X AKG 0.0009251 0.47315 7.87671
87 4P7X YCP 0.0009251 0.40179 7.87671
88 3MTX PGT 0.009244 0.44087 7.94702
89 2IUW AKG 0.000000827 0.61369 7.98319
90 1VYF OLA 0.00446 0.44856 8.14815
91 4NAO AKG 0.0001196 0.46706 8.30671
92 4HIA FMN 0.01871 0.42763 8.52273
93 4QXB OGA 0.0003171 0.48387 8.82353
94 2ET1 GLV 0.004877 0.41815 8.95522
95 1NYW DAU 0.02072 0.40441 9.64467
96 5L9V OGA 0.00008493 0.47022 9.92064
97 5L9B AKG 0.0001455 0.46206 9.92064
98 4BQY FNT 0.0000128 0.44418 9.92064
99 3HQR OGA 0.00028 0.44316 10.1626
100 5DG2 GAL GLC 0.005224 0.40871 10.3704
101 3BXO UPP 0.01924 0.40455 10.4603
102 1NCQ W11 0.02474 0.40213 10.687
103 3F5O UOC COA 0.03551 0.40521 10.8108
104 5V1B 8UY 0.007519 0.40364 10.8333
105 5A3T MMK 0.003379 0.46252 10.8626
106 5JSP DQY 0.000712 0.45964 10.9453
107 1BGQ RDC 0.02271 0.41578 11.1111
108 4JZR 4JR 0.0004778 0.4456 11.5741
109 3G08 FEE 0.03325 0.4282 15.1515
110 5TFZ 7BC 0.0006112 0.44289 16
111 4XAC AKG 0.0000001624 0.63942 17.0635
112 4CCN OGA 0.0004895 0.47173 17.1429
113 1LRH NLA 0.005911 0.423 17.7914
114 4BG1 IVL 0.0001621 0.4012 17.8914
115 5EPA AKG 0.000000002606 0.69879 20.4473
116 4BXF AKG 0.0002029 0.48799 21.0526
117 2RDQ AKG 0.0000007098 0.47274 22.9167
118 3NNF AKG 0.000000004394 0.68792 23.6422
119 2A1X AKG 0.00002975 0.47529 33.4416
Pocket No.: 2; Query (leader) PDB : 2FCU; Ligand: AKG; Similar sites found: 7
This union binding pocket(no: 2) in the query (biounit: 2fcu.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1MDC PLM 0.02576 0.40452 None
2 4PFC 2QX 0.03838 0.40142 3.83387
3 3WV6 GAL BGC 0.01118 0.40026 4.39189
4 2XIQ MLC 0.04475 0.40071 4.79233
5 3EW2 BTN 0.015 0.40297 5.92593
6 3VQ2 LP4 LP5 MYR DAO 0.01171 0.44503 7.66773
7 4IJP 1EH 0.01607 0.41383 17.5719
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