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Receptor
PDB id Resolution Class Description Source Keywords
1T5B 1.4 Å EC: 3.1.4.14 STRUCTURAL GENOMICS, A PROTEIN FROM SALMONELLA TYPHIMURIUM S E. COLI ACYL CARRIER PROTEIN PHOSPHODIESTERASE SALMONELLA TYPHIMURIUM STRUCTURAL GENOMICS ACYL CARRIER PROTEIN PHOSPHODIESTERASEALPHA/BETA/ALPHA SANDWICH PSI PROTEIN STRUCTURE INITIATIVMIDWEST CENTER FOR STRUCTURAL GENOMICS MCSG HYDROLASE
Ref.: 1.4 A CRYSTAL STRUCTURE OF A PROTEIN FROM SALMONELL 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 S E. COLI ACYL CARRIER PROTEIN PHOSPHODIESTERASE SALMONELLA TYPHIMURIUM STRUCTURAL GENOMICS ACYL CARRIER PROTEIN PHOSPHODIESTERASEALPHA/BETA/ALPHA SANDWICH PSI PROTEIN STRUCTURE INITIATIVMIDWEST CENTER FOR STRUCTURAL GENOMICS MCSG HYDROLASE
Ref.: 1.4 A CRYSTAL STRUCTURE OF A PROTEIN FROM SALMONELL 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: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAD 0.543307 0.876543
5 FAS 0.543307 0.876543
6 FAE 0.539062 0.865854
7 LFN 0.475 0.643836
8 C3F 0.473684 0.74359
9 CF4 0.463918 0.734177
10 FAY 0.446043 0.864198
11 FNR 0.444444 0.909091
12 RFL 0.442857 0.845238
13 4LS 0.411215 0.875
14 1VY 0.406593 0.769231
15 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 with APoc: 123
This union binding pocket(no: 1) in the query (biounit: 1t5b.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 3LN9 FLC None
2 1NU4 MLA None
3 4OWK NGA None
4 2FKA BEF None
5 1RLJ FMN None
6 3IWD M2T None
7 5HWV MBN None
8 4H2D FMN None
9 4JLS 3ZE 1.97368
10 3R4S SLB 2.48307
11 3AKI AH8 2.48756
12 4OUJ LBT 2.48756
13 4IF4 BEF 2.48756
14 1KJ1 MAN 2.75229
15 3VPD CIT 2.98507
16 1TLL FMN 2.98507
17 1TZJ A3B 2.98507
18 3FJG 3PG 2.98507
19 5L2R MLA 2.98507
20 1FDJ 13P 2.98507
21 1FDJ 2FP 2.98507
22 4X1Z FUC GAL NDG 2.98507
23 4LTN FMN 3.04569
24 4LTN NAI 3.04569
25 4YQE FMN 3.04569
26 4YQE PLQ 3.04569
27 4YEE 4CQ 3.33333
28 1E5D FMN 3.48259
29 6FRN FMN 3.48259
30 1QRD FAD 3.48259
31 1X9I G6Q 3.48259
32 1B74 DGN 3.48259
33 5DYO FLU 3.48259
34 1QRD DQN 3.48259
35 2WC1 FMN 3.84615
36 1WD4 AHR 3.9801
37 4WHZ 3NL 3.9801
38 4WCX MET 3.9801
39 1G8S MET 3.9801
40 3ITJ CIT 3.9801
41 5LQ8 GB 3.9801
42 3KAP FMN 4.08163
43 2GUC MAN 4.09836
44 4HEQ FMN 4.10959
45 3K0T BGC 4.1958
46 4OXX FMN 4.32099
47 1BVY FMN 4.47761
48 3FJO FMN 4.47761
49 4H4D 10E 4.47761
50 1OFL NGK GCD 4.47761
51 3MCT 3MC 4.47761
52 1Q5H DUD 4.7619
53 2OFD NGA 4.92958
54 2OHH FMN 4.97512
55 3QDW A2G 4.97512
56 3QDV A2G 4.97512
57 5BSH PRO 4.97512
58 4BMO FMN 4.97512
59 3QDT A2G GAL 4.97512
60 3QDX A2G GAL 4.97512
61 3BMN AX3 4.97512
62 5BSZ THM 4.97512
63 3F6R FMN 5.40541
64 3HP8 SUC 5.45455
65 5GXU FMN 5.47264
66 4HNN LYS 5.47264
67 2VT3 ATP 5.47264
68 1YKD CMP 5.47264
69 3N39 FMN 5.88235
70 4FE2 AIR 5.97015
71 3B4Y F42 5.97015
72 5LJI FMN 6.08108
73 2ZFZ ARG 6.32911
74 5MJI 7O6 6.46766
75 2XOC ADE 6.46766
76 3AJ6 NGA 6.46766
77 5K9B FMN 6.66667
78 5FUI APY 6.81818
79 1ZHS NAG NAG BMA MAN MAN 7.07965
80 1B1C FMN 7.18232
81 1T0I FMN 7.8534
82 1T10 F6P 7.9602
83 6EBQ FMN 8.125
84 1AKV FMN 8.16327
85 3L9W FMN 8.45771
86 5FA6 FMN 8.95522
87 5FA6 FAD 8.95522
88 5FA6 NAP 8.95522
89 4XTX 590 8.95522
90 1AG9 FMN 9.14286
91 5VEG FMN 9.55056
92 2Q9U FMN 9.95025
93 1L5Y BEF 10.3226
94 4AMV F6R 10.4478
95 5NUL FMN 10.8696
96 1CZR FMN 11.2426
97 5X7Q GLC GLC GLC 11.4428
98 5X7Q GLC GLC GLC GLC 11.4428
99 4GNC ASO 12.4378
100 2B3D FAD 12.7451
101 6FSG FMN 12.9252
102 2FCR FMN 13.4328
103 2C7G FAD 13.4328
104 2C7G ODP 13.4328
105 4PTZ FMN 14.1361
106 5LMC FMN 14.9254
107 3P48 DUP 14.966
108 1OBV FMN 15.3846
109 1VJ7 GPX 15.4229
110 3S2Y FMN 15.9204
111 1R27 MGD 15.9204
112 4N82 FMN 17.4157
113 3GFS FMN 18.3908
114 2OYS FMN 18.408
115 3JSX CC2 18.408
116 3JSX FAD 18.408
117 1SQS TLA 18.408
118 4R81 FMN 18.9055
119 6GAQ FMN 20.1299
120 3SVL FMN 20.7254
121 1XXA ARG 26.9231
122 3UXH FAD 31.3433
123 3UXH UXH 31.3433
Pocket No.: 2; Query (leader) PDB : 1T5B; Ligand: FMN; Similar sites found with APoc: 24
This union binding pocket(no: 2) in the query (biounit: 1t5b.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5G48 1FL 1.99005
2 3QPB URA 2.48756
3 1YB5 NAP 2.98507
4 3CL5 SIO 3.48259
5 2F6U CIT 3.48259
6 4D62 SIA 3.74332
7 1DJN FMN 3.9801
8 3GD8 GOL 3.9801
9 2HYR BGC GLC 4.09836
10 2ZRU FMN 4.47761
11 3QDY A2G GAL 4.97512
12 2BSA NAP 4.97512
13 2BSA FAD 4.97512
14 2D24 XYS XYS 5.47264
15 5N53 8NB 5.97015
16 1DKU AP2 5.97015
17 4RSL FAD 5.97015
18 4JNA FAD 5.97015
19 6H3O FAD 6.46766
20 1J71 THR ILE THR SER 9.45274
21 2UXR ICT 11.4428
22 5TCI MLI 11.9403
23 4LO2 GAL BGC 12.9353
24 5C2N NAG 16.6667
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