Receptor
PDB id Resolution Class Description Source Keywords
1T5B 1.4 Å EC: 3.1.4.14 STRUCTURAL GENOMICS, A PROTEIN FROM SALMONELLA TYPHIMURIUM SIMILAR TO E. COLI ACYL CARRIER PROTEIN PHOSPHODIESTERASE SALMONELLA TYPHIMURIUM STRUCTURAL GENOMICS ACYL CARRIER PROTEIN PHOSPHODIESTERASEFMN ALPHA/BETA/ALPHA SANDWICH PSI PROTEIN STRUCTURE INITIATIVE MIDWEST CENTER FOR STRUCTURAL GENOMICS MCSG HYDROLASE
Ref.: 1.4 A CRYSTAL STRUCTURE OF A PROTEIN FROM SALMONELLA TYPHIMURIUM SIMILAR TO E. COLI ACYL CARRIER PROTEIN PHOSPHODIESTERASE TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:202;
B:202;
Valid;
Valid;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1T5B 1.4 Å EC: 3.1.4.14 STRUCTURAL GENOMICS, A PROTEIN FROM SALMONELLA TYPHIMURIUM SIMILAR TO E. COLI ACYL CARRIER PROTEIN PHOSPHODIESTERASE SALMONELLA TYPHIMURIUM STRUCTURAL GENOMICS ACYL CARRIER PROTEIN PHOSPHODIESTERASEFMN ALPHA/BETA/ALPHA SANDWICH PSI PROTEIN STRUCTURE INITIATIVE MIDWEST CENTER FOR STRUCTURAL GENOMICS MCSG HYDROLASE
Ref.: 1.4 A CRYSTAL STRUCTURE OF A PROTEIN FROM SALMONELLA TYPHIMURIUM SIMILAR TO E. COLI ACYL CARRIER PROTEIN PHOSPHODIESTERASE TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1T5B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1T5B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2Z9C - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 2Z9D - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 2D5I - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 2Z98 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 1V4B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 2Z9B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4C0W - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 4C0X - AQN C14 H8 O5 S c1ccc2c(c1....
3 4C14 - FD5 C42 H54 N9 O21 P S4 Cc1cc2c(cc....
4 1T5B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 2Z9C - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 2Z9D - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 2D5I - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 2Z98 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 1V4B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 2Z9B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 3KEG - MRE C15 H15 N3 O2 CN(C)c1ccc....
12 3LT5 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 4N9Q - UQ1 C14 H18 O4 CC1=C(C(=O....
14 2V9C - MRE C15 H15 N3 O2 CN(C)c1ccc....
15 4N65 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 3R6W - NFZ C6 H6 N4 O4 c1cc(oc1C=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAS 0.543307 0.876543
5 FAD 0.543307 0.876543
6 FAE 0.539062 0.865854
7 DAL FAD PER 0.5 0.833333
8 LFN 0.475 0.643836
9 C3F 0.473684 0.74359
10 CF4 0.463918 0.734177
11 FAY 0.446043 0.864198
12 FNR 0.444444 0.909091
13 RFL 0.442857 0.845238
14 4LS 0.411215 0.875
15 1VY 0.406593 0.769231
16 DLZ 0.404494 0.782051
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1T5B; Ligand: FMN; Similar sites found: 64
This union binding pocket(no: 1) in the query (biounit: 1t5b.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4OWK NGA 0.002108 0.4662 None
2 2FKA BEF 0.003995 0.44581 None
3 1RLJ FMN 0.000705 0.43813 None
4 4H2D FMN 0.003486 0.41318 None
5 3R4S SLB 0.0176 0.40275 2.48307
6 2XOD FMN 0.001038 0.43786 2.52101
7 1TLL FMN 0.00221 0.42918 2.98507
8 4LTN FMN 0.0000002494 0.57862 3.04569
9 4LTN NAI 0.0000003371 0.55096 3.04569
10 1E5D FMN 0.00001358 0.52632 3.48259
11 1QRD FAD 0.00003055 0.4668 3.48259
12 1X9I G6Q 0.00386 0.42726 3.48259
13 1B74 DGN 0.01664 0.41589 3.48259
14 2WC1 FMN 0.000634 0.44497 3.84615
15 4WCX MET 0.027 0.40609 3.9801
16 1G8S MET 0.02565 0.405 3.9801
17 3KAP FMN 0.001635 0.43129 4.08163
18 4HEQ FMN 0.0003252 0.45742 4.10959
19 4OXX FMN 0.002047 0.42312 4.32099
20 1BVY FMN 0.0003685 0.44083 4.47761
21 3FJO FMN 0.001984 0.42571 4.47761
22 4H4D 10E 0.006884 0.41542 4.47761
23 1OFL NGK GCD 0.01073 0.41217 4.47761
24 2OHH FMN 0.0000501 0.4697 4.97512
25 3QDW A2G 0.008325 0.44226 4.97512
26 4BMO FMN 0.002106 0.43342 4.97512
27 3QDT A2G GAL 0.01277 0.42743 4.97512
28 3F6R FMN 0.0006366 0.43979 5.40541
29 5GXU FMN 0.001214 0.43286 5.47264
30 3N39 FMN 0.003768 0.41899 5.88235
31 4FE2 AIR 0.0156 0.40251 5.97015
32 3B4Y F42 0.008429 0.40197 5.97015
33 5LJI FMN 0.00008947 0.46838 6.08108
34 3AJ6 NGA 0.02943 0.40753 6.46766
35 5K9B FMN 0.0009179 0.43807 6.66667
36 1B1C FMN 0.001604 0.42766 7.18232
37 1T0I FMN 0.00003073 0.50139 7.8534
38 1T10 F6P 0.01121 0.42114 7.9602
39 1AKV FMN 0.0002017 0.43693 8.16327
40 3L9W FMN 0.000007888 0.51218 8.45771
41 5FA6 FAD 0.01092 0.4382 8.95522
42 5FA6 FMN 0.01092 0.4382 8.95522
43 5FA6 NAP 0.0112 0.4382 8.95522
44 1AG9 FMN 0.0001893 0.4675 9.14286
45 2Q9U FMN 0.00003901 0.49694 9.95025
46 1L5Y BEF 0.003849 0.43317 10.3226
47 5NUL FMN 0.00001143 0.5259 10.8696
48 1CZR FMN 0.0003052 0.4586 11.2426
49 2B3D FAD 0.0003202 0.42407 12.7451
50 2FCR FMN 0.00037 0.44396 13.4328
51 2C7G FAD 0.0156 0.4218 13.4328
52 2C7G ODP 0.01691 0.4194 13.4328
53 4PTZ FMN 0.0000004611 0.58705 14.1361
54 1OBV FMN 0.0000734 0.47675 15.3846
55 1VJ7 GPX 0.01687 0.4006 15.4229
56 3S2Y FMN 0.00002551 0.49114 15.9204
57 4N82 FMN 0.0005688 0.45147 17.4157
58 3GFS FMN 0.0000003217 0.61903 18.3908
59 2OYS FMN 0.000002408 0.55431 18.408
60 3JSX CC2 0.0003098 0.51599 18.408
61 3JSX FAD 0.00002267 0.51432 18.408
62 1SQS TLA 0.001607 0.46003 18.408
63 4R81 FMN 0.000009855 0.52521 18.9055
64 3SVL FMN 0.00001965 0.50309 20.7254
Pocket No.: 2; Query (leader) PDB : 1T5B; Ligand: FMN; 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: 1t5b.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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