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Receptor
PDB id Resolution Class Description Source Keywords
2C5B 2.4 Å EC: 2.5.1.63 X-RAY CRYSTAL STRUCTURE OF 5'-FLUORODEOXYADENOSINE SYNTHASE FROM STREPTOMYCES CATTLEYA COMPLEXED WITH 2'DEOXY-5'DEOXY- F LUOROADENOSINE. STREPTOMYCES CATTLEYA TRANSFERASE FLUORINASE 5-prime -FLUORODEOXYADENOSINE SYNTHASE FLA INHIBITOR AZA STREPTOMYCES CATTLEYA SAM ANALOGUE
Ref.: SUBSTRATE SPECIFICITY IN ENZYMATIC FLUORINATION. THE FLUORINASE FROM STREPTOMYCES CATTLEYA ACCEPTS 2'-DEOXYADENOSINE SUBSTRATES. ORG.BIOMOL.CHEM. V. 4 1458 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5F1 A:500;
B:500;
C:500;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
253.233 C10 H12 F N5 O2 c1nc(...
MET A:600;
B:600;
C:600;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
149.211 C5 H11 N O2 S CSCC[...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2V7T 2.15 Å EC: 2.5.1.63 X-RAY CRYSTAL STRUCTURE OF 5'-FLUORODEOXYADENOSINE SYNTHASE MUTANT COMPLEXED WITH S-ADENOSYL-L-HOMOCYSTEINE AND CHLORID STREPTOMYCES CATTLEYA TRANSFERASE MECHANISM OF FLUORINATION BIOSYNTHETIC PROTEIN
Ref.: MECHANISM OF ENZYMATIC FLUORINATION IN STREPTOMYCES CATTLEYA. J. AM. CHEM. SOC. V. 129 14597 2007
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2V7T Ka = 30200000 M^-1 SAH C14 H20 N6 O5 S c1nc(c2c(n....
2 2CC2 - 5AD C10 H13 N5 O3 C[C@@H]1[C....
3 2CBX - CC5 C9 H11 N5 O3 c1nc(c2c(n....
4 2V7V Ka = 4550000 M^-1 5FD C10 H14 F N5 O3 [H]/N=C/1C....
5 2V7W - 5FD C10 H14 F N5 O3 [H]/N=C/1C....
6 2V7X Ka = 59000 M^-1 MET C5 H11 N O2 S CSCC[C@@H]....
7 5FIU Ka = 2710000 M^-1 Y3J C10 H11 F2 N5 O3 c1nc(c2c(n....
8 2V7U Ka = 800000 M^-1 SAM C15 H22 N6 O5 S C[S@@+](CC....
9 1RQP - SAM C15 H22 N6 O5 S C[S@@+](CC....
10 2C2W - 5CD C10 H12 Cl N5 O3 c1nc(c2c(n....
11 2C5B - MET C5 H11 N O2 S CSCC[C@@H]....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2V7T Ka = 30200000 M^-1 SAH C14 H20 N6 O5 S c1nc(c2c(n....
2 2CC2 - 5AD C10 H13 N5 O3 C[C@@H]1[C....
3 2CBX - CC5 C9 H11 N5 O3 c1nc(c2c(n....
4 2V7V Ka = 4550000 M^-1 5FD C10 H14 F N5 O3 [H]/N=C/1C....
5 2V7W - 5FD C10 H14 F N5 O3 [H]/N=C/1C....
6 2V7X Ka = 59000 M^-1 MET C5 H11 N O2 S CSCC[C@@H]....
7 5FIU Ka = 2710000 M^-1 Y3J C10 H11 F2 N5 O3 c1nc(c2c(n....
8 2V7U Ka = 800000 M^-1 SAM C15 H22 N6 O5 S C[S@@+](CC....
9 1RQP - SAM C15 H22 N6 O5 S C[S@@+](CC....
10 2C2W - 5CD C10 H12 Cl N5 O3 c1nc(c2c(n....
11 2C5B - MET C5 H11 N O2 S CSCC[C@@H]....
12 5B6I - MET C5 H11 N O2 S CSCC[C@@H]....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 families.
1 2Q6K - ADN C10 H13 N5 O4 c1nc(c2c(n....
2 2Q6O - SAM C15 H22 N6 O5 S C[S@@+](CC....
3 2V7T Ka = 30200000 M^-1 SAH C14 H20 N6 O5 S c1nc(c2c(n....
4 2CC2 - 5AD C10 H13 N5 O3 C[C@@H]1[C....
5 2CBX - CC5 C9 H11 N5 O3 c1nc(c2c(n....
6 2V7V Ka = 4550000 M^-1 5FD C10 H14 F N5 O3 [H]/N=C/1C....
7 2V7W - 5FD C10 H14 F N5 O3 [H]/N=C/1C....
8 2V7X Ka = 59000 M^-1 MET C5 H11 N O2 S CSCC[C@@H]....
9 5FIU Ka = 2710000 M^-1 Y3J C10 H11 F2 N5 O3 c1nc(c2c(n....
10 2V7U Ka = 800000 M^-1 SAM C15 H22 N6 O5 S C[S@@+](CC....
11 1RQP - SAM C15 H22 N6 O5 S C[S@@+](CC....
12 2C2W - 5CD C10 H12 Cl N5 O3 c1nc(c2c(n....
13 2C5B - MET C5 H11 N O2 S CSCC[C@@H]....
14 5B6I - MET C5 H11 N O2 S CSCC[C@@H]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5F1; Similar ligands found: 67
No: Ligand ECFP6 Tc MDL keys Tc
1 5F1 1 1
2 3L1 0.789474 0.892308
3 3D1 0.789474 0.892308
4 DA 0.661765 0.816901
5 D5M 0.661765 0.816901
6 AS 0.652174 0.773333
7 DAT 0.6 0.794521
8 DTP 0.56962 0.794521
9 101 0.555556 0.767123
10 3AD 0.522388 0.846154
11 103 0.520548 0.702703
12 MDR 0.507246 0.833333
13 RAB 0.5 0.80597
14 ADN 0.5 0.80597
15 XYA 0.5 0.80597
16 NOC 0.492537 0.746269
17 2FD 0.486111 0.882353
18 5N5 0.485294 0.80597
19 7D7 0.484848 0.80303
20 CC5 0.484848 0.830769
21 A4D 0.478261 0.80597
22 5CD 0.478261 0.846154
23 CL9 0.472222 0.855072
24 5AD 0.469697 0.78125
25 MTA 0.465753 0.782609
26 Y3J 0.463768 0.8125
27 EP4 0.458333 0.760563
28 3DH 0.453333 0.782609
29 ZDA 0.452381 0.684211
30 DTA 0.452055 0.797101
31 M2T 0.452055 0.739726
32 DDS 0.44186 0.743243
33 ZAS 0.441558 0.774648
34 CPA 0.436893 0.725
35 OVE 0.435897 0.701299
36 2AM 0.434211 0.72973
37 ARJ 0.430556 0.757576
38 AFX 0.430556 0.704225
39 DSH 0.43038 0.828571
40 NEC 0.43038 0.753623
41 3AM 0.428571 0.716216
42 DOI 0.426829 0.743243
43 ABM 0.425 0.710526
44 AMP 0.423077 0.72973
45 A 0.423077 0.72973
46 LMS 0.423077 0.642857
47 A7D 0.421687 0.811594
48 7D5 0.421053 0.72
49 SRA 0.417722 0.692308
50 6RE 0.417722 0.767123
51 AOC 0.4125 0.782609
52 A3G 0.4125 0.811594
53 2VA 0.411765 0.760563
54 QQX 0.410256 0.675325
55 5AS 0.409639 0.625
56 3AT 0.409091 0.733333
57 J7C 0.407407 0.777778
58 A3N 0.407407 0.771429
59 A2D 0.407407 0.710526
60 RP1 0.405063 0.688312
61 QQY 0.405063 0.684211
62 ACK 0.405063 0.722222
63 SP1 0.405063 0.688312
64 A3S 0.404762 0.823529
65 GJV 0.402439 0.756757
66 S4M 0.402439 0.753247
67 ADX 0.4 0.642857
Ligand no: 2; Ligand: MET; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 MED 1 1
2 MET 1 1
3 DBB 0.518519 0.655172
4 ABA 0.518519 0.655172
5 2FM 0.514286 0.666667
6 MF3 0.5 0.647059
7 NVA 0.5 0.758621
8 HSE 0.466667 0.617647
9 DAB 0.466667 0.636364
10 MHO 0.457143 0.717949
11 SME 0.457143 0.717949
12 HCS 0.451613 0.733333
13 API 0.451613 0.606061
14 CDT 0.447368 0.756757
15 2MM 0.444444 0.657143
16 NLE 0.441176 0.766667
17 ONL 0.441176 0.71875
18 UN1 0.428571 0.606061
19 11C 0.428571 0.606061
20 MSE 0.428571 0.9
21 DGL 0.424242 0.625
22 GGL 0.424242 0.625
23 GLU 0.424242 0.625
24 CBH 0.418605 0.685714
25 ORN 0.411765 0.65625
26 FME 0.410256 0.84375
27 AME 0.410256 0.771429
28 LEU 0.40625 0.666667
29 JM6 0.4 0.7
30 CYS 0.4 0.666667
31 DCY 0.4 0.666667
32 C2N 0.4 0.633333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2V7T; Ligand: SAH; Similar sites found with APoc: 7
This union binding pocket(no: 1) in the query (biounit: 2v7t.bio1) has 86 residues
No: Leader PDB Ligand Sequence Similarity
1 2Z49 AMG 1.67224
2 5AO7 NAG 2.34114
3 4OUE IPT 3.67893
4 1N71 COA 6.11111
5 5D63 FUC GLA GLA 6.82594
6 1P6D 3PC 10.0334
7 2WR8 SAH 44.0154
Pocket No.: 2; Query (leader) PDB : 2V7T; Ligand: SAH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2v7t.bio1) has 86 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2V7T; Ligand: SAH; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 2v7t.bio1) has 86 residues
No: Leader PDB Ligand Sequence Similarity
1 4EE7 PIS 5.01672
Pocket No.: 4; Query (leader) PDB : 2V7T; Ligand: SAH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2v7t.bio1) has 86 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2V7T; Ligand: SAH; Similar sites found with APoc: 2
This union binding pocket(no: 5) in the query (biounit: 2v7t.bio1) has 86 residues
No: Leader PDB Ligand Sequence Similarity
1 6GPA GAL 2.34114
2 3HQP OXL 5.68562
Pocket No.: 6; Query (leader) PDB : 2V7T; Ligand: SAH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2v7t.bio1) has 86 residues
No: Leader PDB Ligand Sequence Similarity
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