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 250 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 217 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 O=C([O-])C....
9 3RV8 Ki = 12 uM RVC C13 H12 O6 c1cc(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PYR; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 PYR 1 1
2 ACY 0.636364 0.636364
3 OXD 0.545455 0.642857
4 KIV 0.411765 0.785714
5 AAE 0.411765 0.625
6 2KT 0.411765 0.733333
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: 48
This union binding pocket(no: 1) in the query (biounit: 2fn1.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1VGR COA 0.01381 0.42846 1.17096
2 4Z24 FAD 0.03537 0.42216 1.373
3 3P3G 3P3 0.009223 0.44368 1.66667
4 3P3G UKW 0.009223 0.44368 1.66667
5 4JD3 PLM 0.02841 0.40706 1.69972
6 4JD3 COA 0.02667 0.40706 1.69972
7 1F8G NAD 0.01728 0.41453 1.82292
8 5W70 9YM 0.02507 0.4074 1.83066
9 2Q1S NAI 0.02064 0.42363 1.85676
10 2RDQ AKG 0.02381 0.40291 2.08333
11 1NLU IVA PHI TYB 0.0214 0.40886 2.16216
12 1X7D NAD 0.0258 0.40065 2.28571
13 1B9I PXG 0.03207 0.40246 2.31959
14 1YOK P6L 0.03539 0.40129 2.34375
15 1ELI PYC 0.03457 0.41457 2.57069
16 2O3Z AI7 0.03012 0.42884 2.58303
17 4ZUR 7XA 0.01346 0.41127 2.6393
18 3DNT ATP 0.03073 0.40734 2.746
19 1MLY ACZ PLP 0.02062 0.40526 2.7972
20 5AHW CMP 0.01964 0.406 3.40136
21 5A0R ACE GLU VAL ASN PRO 0.03874 0.4057 3.53535
22 5M3E APR 0.003749 0.45444 3.63636
23 4RKC PMP 0.0102 0.41451 3.76884
24 1OT6 HC4 0.008794 0.42087 4
25 4WKB TDI 0.02113 0.40529 4.5082
26 3VPH NAD 0.004748 0.45126 4.51613
27 3VPH OXM 0.02983 0.41342 4.51613
28 1W0H AMP 0.006244 0.42377 4.90196
29 1R6U TYM 0.02588 0.40503 5.03433
30 1KAO GDP 0.01827 0.40124 5.38922
31 5WDR GNP 0.03266 0.40152 5.84795
32 2W41 ADP 0.0181 0.40671 5.94966
33 5MZY 8EZ 0.02889 0.40903 6.04839
34 1LDN NAD 0.01366 0.43651 6.32911
35 4G17 0VN 0.006672 0.42318 6.9697
36 1O5I NAD 0.02406 0.40304 7.22892
37 4CO3 ATP 0.04964 0.40414 8.03571
38 2O4N TPV 0.0437 0.40709 9.09091
39 1E7S NAP 0.02318 0.40798 11.5265
40 4DR9 BB2 0.01677 0.4128 14.0625
41 5U3B 7TD 0.01488 0.42921 23.7458
42 1I7Q PYR 0.000000000003954 0.8953 28.1465
43 1I7Q BEZ 0.0003169 0.50415 28.1465
44 3R75 PYR 0.0000000003813 0.73672 30.6636
45 3R75 BEZ 0.0005571 0.41486 30.6636
46 5JY4 ISC 0.0000001139 0.67989 30.9463
47 5JXZ ISC 0.0000001638 0.67268 30.9463
48 5JXZ ISJ 0.000001307 0.63107 30.9463
Pocket No.: 2; Query (leader) PDB : 2FN1; Ligand: SAL; Similar sites found: 41
This union binding pocket(no: 2) in the query (biounit: 2fn1.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2DBZ NAP 0.03203 0.40395 1.49701
2 2CXS F6P 0.02019 0.40445 1.60183
3 4QYS PLP SEP 0.02945 0.40063 1.60183
4 4MIG G3F 0.02086 0.43198 2.0595
5 3EYA TDP 0.0189 0.41193 2.51716
6 4BHN BH9 0.02273 0.4002 2.69461
7 4O33 TZN 0.03713 0.41514 2.8777
8 4O33 3PG 0.03713 0.41514 2.8777
9 4JEM C5P 0.01208 0.41395 2.94118
10 2I7C AAT 0.01476 0.42625 3.18021
11 5UOX 8GY 0.0207 0.4039 3.32103
12 2WK9 PLP 0.02842 0.40786 3.3419
13 5FA6 FAD 0.03981 0.42925 3.43249
14 5FA6 FMN 0.039 0.42925 3.43249
15 5FA6 NAP 0.04062 0.42925 3.43249
16 3QFS FAD 0.0402 0.40813 3.43249
17 3QFS NAP 0.0402 0.40813 3.43249
18 2B4B B33 0.008527 0.4184 3.50877
19 2EFX NFA 0.002252 0.43925 3.58127
20 1XAJ NAD 0.0337 0.4158 3.67232
21 4E5N NAD 0.03717 0.40287 4.54545
22 1UUO FMN 0.04454 0.41659 4.83871
23 1UUO BRF 0.047 0.41659 4.83871
24 1UUO ORO 0.04454 0.41659 4.83871
25 1YB5 NAP 0.02507 0.41519 5.41311
26 2O07 MTA 0.00727 0.43602 5.59211
27 4LNU GTP 0.01361 0.42064 5.91716
28 2I6A 5I5 0.02155 0.40302 6.37681
29 3RLF ANP 0.02365 0.40255 7.08661
30 1UA4 GLC 0.00814 0.40731 7.32265
31 1UA4 BGC 0.00814 0.40731 7.32265
32 2PHN GDP 0.01732 0.41097 9.05512
33 4K2G 1OQ 0.02242 0.41881 9.41177
34 3W6C NAG NAG 0.02621 0.40849 14.2077
35 1I7Q BEZ 0.00000000001095 0.82864 28.1465
36 1I7Q PYR 0.00005256 0.4554 28.1465
37 3R75 BEZ 0.0000000000055 0.85987 30.6636
38 3R75 PYR 0.00006077 0.5368 30.6636
39 5JXZ ISC 0.000000000001369 0.89914 30.9463
40 5JY4 ISC 0.000000000001682 0.88985 30.9463
41 5JXZ ISJ 0.00000000000707 0.85939 30.9463
Pocket No.: 3; Query (leader) PDB : 2FN1; Ligand: SAL; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2fn1.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2FN1; Ligand: PYR; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2fn1.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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