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Receptor
PDB id Resolution Class Description Source Keywords
2FN1 2.1 Å EC: 7.-.-.- CRYSTAL STRUCTURES OF YERSINIA ENTEROCOLITICA SALICYLATE SYNTHASE (IRP9) IN COMPLEX WITH THE REACTION PRODUCTS S ALICYLATE AND PYRUVATE YERSINIA ENTEROCOLITICA YERSINIA ENTEROCOLITICA IRP9 SALICYLATE SYNTHASE SALICYLATE TRANSCRIPTION
Ref.: CRYSTAL STRUCTURES OF YERSINIA ENTEROCOLITICA SALICYLATE SYNTHASE AND ITS COMPLEX WITH THE REACTION PRODUCTS SALICYLATE AND PYRUVATE. J.MOL.BIOL. V. 357 524 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:504;
B:501;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
PYR A:505;
B:502;
Valid;
Valid;
none;
none;
submit data
88.062 C3 H4 O3 CC(=O...
SAL A:506;
B:503;
Valid;
Valid;
none;
none;
submit data
138.121 C7 H6 O3 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2FN1 2.1 Å EC: 7.-.-.- CRYSTAL STRUCTURES OF YERSINIA ENTEROCOLITICA SALICYLATE SYNTHASE (IRP9) IN COMPLEX WITH THE REACTION PRODUCTS S ALICYLATE AND PYRUVATE YERSINIA ENTEROCOLITICA YERSINIA ENTEROCOLITICA IRP9 SALICYLATE SYNTHASE SALICYLATE TRANSCRIPTION
Ref.: CRYSTAL STRUCTURES OF YERSINIA ENTEROCOLITICA SALICYLATE SYNTHASE AND ITS COMPLEX WITH THE REACTION PRODUCTS SALICYLATE AND PYRUVATE. J.MOL.BIOL. V. 357 524 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 293 families.
1 2FN1 - PYR C3 H4 O3 CC(=O)C(=O....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 2FN1 - PYR C3 H4 O3 CC(=O)C(=O....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2FN1 - PYR C3 H4 O3 CC(=O)C(=O....
2 3ST6 Ki = 240 uM RVE C10 H8 O6 C=C(C(=O)O....
3 3RV6 Ki = 21 uM RVA C16 H12 O6 c1ccc(cc1)....
4 3RV9 Ki = 12 uM RVD C12 H12 O6 CC/C=C(/C(....
5 3RV7 Ki = 14 uM RVB C13 H14 O6 CC(C)/C=C(....
6 2G5F - PYR C3 H4 O3 CC(=O)C(=O....
7 3VEH Ki = 11 uM 0GA C11 H10 O6 C/C=C(/C(=....
8 3LOG - SIN C4 H6 O4 C(CC(=O)O)....
9 3RV8 Ki = 12 uM RVC C13 H12 O6 c1cc(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PYR; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 PYR 1 1
2 ACY 0.636364 0.636364
3 OXD 0.545455 0.642857
4 F50 0.428571 0.6
5 2KT 0.411765 0.733333
6 AAE 0.411765 0.625
7 KIV 0.411765 0.785714
Ligand no: 2; Ligand: SAL; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 SAL 1 1
2 PHT 0.576923 0.636364
3 JKE 0.516129 0.625
4 DBH 0.5 0.869565
5 3HA 0.470588 0.633333
6 GRE 0.466667 0.909091
7 3GQ 0.419355 0.636364
8 GTQ 0.411765 0.952381
9 DOB 0.4 0.952381
10 CAQ 0.4 0.681818
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2FN1; Ligand: PYR; Similar sites found with APoc: 90
This union binding pocket(no: 1) in the query (biounit: 2fn1.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 1VGR COA 1.17096
2 4Z24 FAD 1.373
3 3P3G UKW 1.66667
4 3P3G 3P3 1.66667
5 4JD3 PLM 1.69972
6 4JD3 COA 1.69972
7 1F8G NAD 1.82292
8 5W70 9YM 1.83066
9 2Q1S NAI 1.85676
10 5OKT 9XK 1.91083
11 5WRE 7TL 1.93548
12 4ZUL UN1 2.0595
13 2RDQ AKG 2.08333
14 2VHW NAI 2.12202
15 1NLU IVA PHI TYB 2.16216
16 5OE4 3UK 2.2113
17 1X7D ORN 2.28571
18 1X7D NAD 2.28571
19 3UBM COA 2.28833
20 2NYA MGD 2.28833
21 1B9I PXG 2.31959
22 1YOK P6L 2.34375
23 1EZ4 NAD 2.51572
24 5G09 6DF 2.51716
25 5KKA 6V0 2.5641
26 1ELI PYC 2.57069
27 2O3Z AI7 2.58303
28 5CPR SAM 2.61194
29 5DK4 5BX 2.73556
30 5DK4 ATP 2.73556
31 3DNT ATP 2.746
32 1GQ2 NAP 2.746
33 5Y0Q APC 2.76498
34 2AQX ATP 2.76817
35 5BVE 4VG 2.77008
36 1MLY ACZ PLP 2.7972
37 3HXU A5A 2.97483
38 5LU5 M7P 3.04569
39 3CTY FAD 3.1348
40 4ZVV GN0 3.31325
41 4ZVV NAD 3.31325
42 3B8X G4M 3.33333
43 5AHW CMP 3.40136
44 5A0R ACE GLU VAL ASN PRO 3.53535
45 5M3E APR 3.63636
46 1XL8 OCB 3.66133
47 4RKC PMP 3.76884
48 6CI9 NAP 3.861
49 1OT6 HC4 4
50 1KQ4 FAD 4.31034
51 4WKB TDI 4.5082
52 3VPH OXM 4.51613
53 3VPH NAD 4.51613
54 3APT FAD 4.51613
55 1W0H AMP 4.90196
56 4D9C PMP 4.97076
57 1R6U TYM 5.03433
58 6CBN OZY 5.25114
59 1KAO GDP 5.38922
60 1X9I G6Q 5.62914
61 5ZFI 9C9 5.80357
62 3CQD ATP 5.82524
63 5WDR GNP 5.84795
64 2W41 ADP 5.94966
65 1YNQ NDP 5.99369
66 5MZY 8EZ 6.04839
67 1LDN NAD 6.32911
68 4G17 0VN 6.9697
69 1O5I NAD 7.22892
70 5YSN 5AD 7.32265
71 3NUG NAD 7.69231
72 4CO3 ATP 8.03571
73 1S17 GNR 8.33333
74 2O4N TPV 9.09091
75 5U5G NAP 9.49153
76 5EGM 5NY 10.6383
77 1E7S NAP 11.5265
78 5X8G S0N 12.1649
79 1HE1 AF3 13.3333
80 4DR9 BB2 14.0625
81 1LVW TYD 18.6441
82 5U3B 7TD 23.7458
83 1I7Q PYR 28.1465
84 1I7Q BEZ 28.1465
85 5CWA 0GA 29.2906
86 3R75 PYR 30.6636
87 3R75 BEZ 30.6636
88 5JY4 ISC 30.9463
89 5JXZ ISC 30.9463
90 5JXZ ISJ 30.9463
Pocket No.: 2; Query (leader) PDB : 2FN1; Ligand: SAL; Similar sites found with APoc: 68
This union binding pocket(no: 2) in the query (biounit: 2fn1.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5OD2 GLC 1.373
2 3DER ALA LYS 1.44928
3 2DBZ NAP 1.49701
4 5J6A P46 1.5
5 2CXS F6P 1.60183
6 4QYS PLP SEP 1.60183
7 5YJS SAL 1.79487
8 3BAZ NAP 1.8018
9 4MIG G3F 2.0595
10 3B1Q NOS 2.14724
11 2XGT NSS 2.29885
12 3EYA TDP 2.51716
13 6BII NAP 2.7027
14 4O33 3PG 2.8777
15 4O33 TZN 2.8777
16 4JEM C5P 2.94118
17 4UBT 3G6 3.00752
18 2I7C AAT 3.18021
19 1NVM NAD 3.20513
20 4B1M FRU FRU 3.24324
21 2WK9 PLP 3.3419
22 5FA6 FMN 3.43249
23 5FA6 NAP 3.43249
24 5FA6 FAD 3.43249
25 3QFS NAP 3.43249
26 3QFS FAD 3.43249
27 2B4B B33 3.50877
28 2EFX NFA 3.58127
29 1XAJ NAD 3.67232
30 2I3G NAP 3.69318
31 5NE2 DGL 4.31655
32 2WQ4 SFU 4.48718
33 3NY4 SMX 4.5283
34 4E5N NAD 4.54545
35 2ZRU FMN 4.61957
36 5AOV NAP 4.7619
37 3AXB FAD 4.80549
38 1UUO FMN 4.83871
39 1UUO ORO 4.83871
40 1UUO BRF 4.83871
41 4D9C PMP 4.97076
42 5UC4 83S 5
43 1YB5 NAP 5.41311
44 1JW0 GUA 5.49199
45 2O07 MTA 5.59211
46 5N6C NAD 5.66667
47 4LNU GTP 5.91716
48 1JQ3 AAT 6.08108
49 2I6A 5I5 6.37681
50 3T3Z 9PL 6.40732
51 3RLF ANP 7.08661
52 1UA4 BGC 7.32265
53 1UA4 GLC 7.32265
54 3RYC GTP 8.39161
55 2PHN GDP 9.05512
56 4K2G 1OQ 9.41177
57 5UPK GNP 10.8108
58 3TUR DGL 12.1951
59 3TUR 6CL 12.1951
60 3W6C NAG NAG 14.2077
61 1I7Q BEZ 28.1465
62 1I7Q PYR 28.1465
63 5CWA 0GA 29.2906
64 3R75 BEZ 30.6636
65 3R75 PYR 30.6636
66 5JY4 ISC 30.9463
67 5JXZ ISC 30.9463
68 5JXZ ISJ 30.9463
Pocket No.: 3; Query (leader) PDB : 2FN1; Ligand: SAL; Similar sites found with APoc: 18
This union binding pocket(no: 3) in the query (biounit: 2fn1.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3C6K MTA 1.31234
2 3C6K SPD 1.31234
3 2I0K FAD 1.373
4 2Q4W FAD 2.48092
5 5EZ7 FAD 2.55102
6 2PT9 S4M 2.80374
7 2WK9 PLG 3.3419
8 1XAJ CRB 3.67232
9 1V7C HEY 3.9886
10 5G5G FAD 4.40252
11 4H07 IPH 4.54545
12 2EXX NAP 5.55556
13 2BD0 NAP 5.7377
14 5EIB GTP 5.91716
15 1OX5 1PR 5.94966
16 6C8X BVR 6.06061
17 2OO8 RAJ 6.30915
18 3MWS 017 7.07071
Pocket No.: 4; Query (leader) PDB : 2FN1; Ligand: PYR; Similar sites found with APoc: 29
This union binding pocket(no: 4) in the query (biounit: 2fn1.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 2VJM COA 1.16822
2 6GZD LCI 1.60428
3 3FQ8 PMP 1.63934
4 1F76 FMN 1.78571
5 1G2O IMH 2.23881
6 3IES M24 2.51716
7 4L8V NAP 2.67062
8 5TUF FAD 2.68949
9 5JJU AMP 2.94118
10 2IW1 U2F 3.20856
11 6CEP NAD 3.29341
12 5K8B PDG 3.47395
13 1J5P NAD 3.55731
14 6BWL NAD 3.65854
15 4FAJ LEU VAL THR LEU VAL PHE VAL 3.66133
16 1DZK PRZ 3.82166
17 4HZO COA 4.08805
18 1VMK GUN 4.33213
19 1A5Z NAD 4.38871
20 1UXG FUM 4.53074
21 1UXG NAD 4.53074
22 2Q8Z NUP 5.84795
23 3O84 HTJ 6.17849
24 1WS1 BB2 7.05128
25 4D8N 0HM 7.17489
26 3UWB BB2 11.039
27 1G27 BB1 13.0952
28 4OEV OXL 14.4165
29 3RNM FAD 24.1379
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