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Receptor
PDB id Resolution Class Description Source Keywords
2Y3S 1.67 Å NON-ENZYME: OTHER STRUCTURE OF THE TIRANDAMYCINE-BOUND FAD-DEPENDENT TIRANDAMY OXIDASE TAML IN C2 SPACE GROUP STREPTOMYCES SP. 307-9 OXIDOREDUCTASE
Ref.: TIRANDAMYCIN BIOSYNTHESIS IS MEDIATED BY CO-DEPENDE OXIDATIVE ENZYMES NAT.CHEM V. 3 628 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1504;
A:1505;
B:1502;
B:1504;
B:1505;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
FAD A:600;
B:600;
Part of Protein;
Part of Protein;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
GOL A:1501;
A:1502;
A:1503;
B:1501;
B:1503;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MG B:800;
A:800;
Invalid;
Invalid;
none;
none;
submit data
24.305 Mg [Mg+2...
TIR B:700;
Valid;
none;
submit data
403.469 C22 H29 N O6 C[C@H...
TIR MG A:700;
Valid;
none;
submit data n/a n/a n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Y3S 1.67 Å NON-ENZYME: OTHER STRUCTURE OF THE TIRANDAMYCINE-BOUND FAD-DEPENDENT TIRANDAMY OXIDASE TAML IN C2 SPACE GROUP STREPTOMYCES SP. 307-9 OXIDOREDUCTASE
Ref.: TIRANDAMYCIN BIOSYNTHESIS IS MEDIATED BY CO-DEPENDE OXIDATIVE ENZYMES NAT.CHEM V. 3 628 2011
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 2Y3S - TIR C22 H29 N O6 C[C@H]1[C@....
2 2Y3R - TIR C22 H29 N O6 C[C@H]1[C@....
3 2Y4G - TIR C22 H29 N O6 C[C@H]1[C@....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 2Y3S - TIR C22 H29 N O6 C[C@H]1[C@....
2 2Y3R - TIR C22 H29 N O6 C[C@H]1[C@....
3 2Y4G - TIR C22 H29 N O6 C[C@H]1[C@....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 2Y3S - TIR C22 H29 N O6 C[C@H]1[C@....
2 2Y3R - TIR C22 H29 N O6 C[C@H]1[C@....
3 2Y4G - TIR C22 H29 N O6 C[C@H]1[C@....
4 5AWV - T55 GHP 3MY 3FG GHP GHP OMY 3FG N1L NAG MAN n/a n/a
5 2IPI - AKY C42 H53 N O15 CC[C@]1(C[....
6 3PQB - VGP C27 H28 O9 C[C@H]([C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TIR; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 TIR 1 1
2 TRK 0.630435 1
Ligand no: 2; Ligand: TIR MG; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Y3S; Ligand: TIR; Similar sites found with APoc: 90
This union binding pocket(no: 1) in the query (biounit: 2y3s.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 3AVR OGA 1.32075
2 4WVW SLT 1.38889
3 3WG3 A2G GAL NAG FUC 1.68539
4 1WW5 SGA BGC 1.875
5 5EOB 5QQ 1.88088
6 3VOT ADP 1.88235
7 4WUP 3UF 1.92308
8 3WV6 GAL BGC 2.02703
9 3WV6 GAL GLC 2.02703
10 1OLM VTQ 2.23325
11 4OCT AKG 2.25225
12 4WOE ADP 2.26415
13 3M3E GAL A2G NPO 2.48447
14 3P3N AKG 2.64151
15 1H2K OGA 2.64151
16 1H2M OGA 2.64151
17 5JWP AKG 2.64151
18 4B7E OGA 2.64151
19 4MVK ACE VAL PHE PHE ALA GLU ASP NH2 2.65957
20 5NLD LBT 2.8777
21 2Z77 NCA 2.8777
22 3WUC GLC GAL 2.91971
23 3WUD GLC GAL 2.94118
24 2P7Q GG6 3.00752
25 3ZGJ RMN 3.2345
26 3PE2 E1B 3.2641
27 6F6D AKG 3.33333
28 1I06 TZL 3.33333
29 6D61 4AA 3.58974
30 2AGC DAO 3.7037
31 3E2M E2M 3.78378
32 2H7C SIA 3.87454
33 3N0Y APC 3.91061
34 5TPV TYD 3.92157
35 3B6R ADP 3.93701
36 5JSP DQY 3.9801
37 5ML3 DL3 4.02685
38 3JU6 ANP 4.15094
39 2D6M LBT 4.40252
40 4GCZ FMN 4.41558
41 1IS3 LAT 4.44444
42 5FQK 6NT 4.46097
43 1N5S ADL 4.46429
44 3K6V CIT 4.51977
45 1YKD CMP 4.52261
46 3E70 GDP 4.5283
47 2IUW AKG 4.62185
48 4QM9 CYS 4.62428
49 4D52 GXL 4.7619
50 4D52 GIV 4.7619
51 4JH6 FCN 5.07246
52 1J3R 6PG 5.09434
53 1GG6 APL 5.15464
54 3T50 FMN 5.46875
55 2AG4 OLA 5.4878
56 2AG4 LP3 5.4878
57 4GLW 0XT 5.57377
58 4N14 WR7 5.73248
59 6AC9 ANP 5.94595
60 3OYW TDG 5.97015
61 2GC0 PAN 6.91489
62 1C5C TK4 7.00935
63 5H9Q TD2 7.09677
64 3NV3 GAL NAG MAN 7.24638
65 1Y9Q MED 7.29167
66 1Y2F WAI 7.91367
67 5AEW BNL 7.97872
68 3ZXE PGZ 8.27068
69 1ZZ7 S0H 9.09091
70 5HV0 AKG 9.21659
71 3KDJ A8S 9.40594
72 4L4J NAG NAG BMA MAN NAG 9.50226
73 2YMZ LAT 10
74 2QL9 CIT 10.3093
75 3SAO NKN 10.625
76 1OGX EQU 11.4504
77 2ET1 GLV 12.4378
78 5FXD H7Y 12.6415
79 4JWK CTN 13.4715
80 4WUJ FMN 14.2857
81 3FW9 SLX 15.6604
82 5L6G XYP 16.7925
83 2AXR ABL 17.3585
84 2PR5 FMN 17.4242
85 1N9L FMN 18.3486
86 5OO5 UUA 18.5484
87 2XUM OGA 20
88 2Y0I AKG 28.5714
89 3W8X FTK 39.8113
90 3W8X FAD 39.8113
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