Receptor
PDB id Resolution Class Description Source Keywords
1NQU 1.75 Å EC: 2.5.1.78 CRYSTAL STRUCTURE OF LUMAZINE SYNTHASE FROM AQUIFEX AEOLICUS COMPLEX WITH INHIBITOR: 6,7-DIOXO-5H-8-RIBITYLAMINOLUMAZINE AQUIFEX AEOLICUS LUMAZINE SYNTHASE AQUIFEX AEOLICUS INHIBITOR COMPLEX VITABIOSYNTHESIS CATALYTIC MECHANISM TRANSFERASE
Ref.: A STRUCTURE-BASED MODEL OF THE REACTION CATALYZED B LUMAZINE SYNTHASE FROM AQUIFEX AEOLICUS. J.MOL.BIOL. V. 328 167 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:1251;
B:2251;
C:3251;
D:4251;
E:5251;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
RDL A:1201;
B:2201;
C:3201;
D:4201;
E:5201;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
submit data
330.251 C11 H14 N4 O8 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NQU 1.75 Å EC: 2.5.1.78 CRYSTAL STRUCTURE OF LUMAZINE SYNTHASE FROM AQUIFEX AEOLICUS COMPLEX WITH INHIBITOR: 6,7-DIOXO-5H-8-RIBITYLAMINOLUMAZINE AQUIFEX AEOLICUS LUMAZINE SYNTHASE AQUIFEX AEOLICUS INHIBITOR COMPLEX VITABIOSYNTHESIS CATALYTIC MECHANISM TRANSFERASE
Ref.: A STRUCTURE-BASED MODEL OF THE REACTION CATALYZED B LUMAZINE SYNTHASE FROM AQUIFEX AEOLICUS. J.MOL.BIOL. V. 328 167 2003
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1NQX - RLP C14 H18 N4 O9 C(CC(=O)O)....
2 1NQU - RDL C11 H14 N4 O8 C([C@@H]([....
3 1NQW - 5YL C14 H26 N3 O9 P C(CCC1=C(N....
4 1NQV - LMZ C9 H14 N4 O7 C([C@@H]([....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1NQX - RLP C14 H18 N4 O9 C(CC(=O)O)....
2 1NQU - RDL C11 H14 N4 O8 C([C@@H]([....
3 1NQW - 5YL C14 H26 N3 O9 P C(CCC1=C(N....
4 1NQV - LMZ C9 H14 N4 O7 C([C@@H]([....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4KQ6 - DLZ C13 H18 N4 O6 CC1=C(N(C2....
2 2C97 Ka = 1380000 M^-1 JCL C8 H12 Cl N2 O6 P C(CCOP(=O)....
3 2C94 Ka = 6540000 M^-1 TSF C15 H23 F2 N4 O10 P C(CCN1C2=C....
4 1W19 - T1P C13 H21 N4 O11 P C(CN1C2=C(....
5 2C92 Ka = 474900 M^-1 TP6 C15 H25 N4 O11 P C(CCN1C2=C....
6 2VI5 Ki = 110 uM Y19 C12 H20 N4 O7 CCC(=O)N[C....
7 1W29 - TS0 C14 H23 N4 O11 P C(CCOP(=O)....
8 1NQX - RLP C14 H18 N4 O9 C(CC(=O)O)....
9 1NQU - RDL C11 H14 N4 O8 C([C@@H]([....
10 1NQW - 5YL C14 H26 N3 O9 P C(CCC1=C(N....
11 1NQV - LMZ C9 H14 N4 O7 C([C@@H]([....
12 1RVV - INI C9 H14 N4 O8 C([C@@H]([....
13 1KYV Kd = 1.2 uM RBF C17 H20 N4 O6 Cc1cc2c(cc....
14 1KYY - INI C9 H14 N4 O8 C([C@@H]([....
15 1EJB - INJ C14 H26 N3 O9 P C(CCc1c(nc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: RDL; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 RDL 1 1
2 CRM 0.453333 0.927536
Similar Ligands (3D)
Ligand no: 1; Ligand: RDL; Similar ligands found: 110
No: Ligand Similarity coefficient
1 DLZ 0.9877
2 1VY 0.9727
3 LMZ 0.9251
4 Y18 0.9090
5 INI 0.9086
6 APQ 0.9014
7 BJ4 0.9004
8 BHB 0.8995
9 E9L 0.8992
10 AIQ 0.8977
11 CDJ 0.8964
12 NE8 0.8964
13 H2W 0.8963
14 W8L 0.8962
15 FO1 0.8962
16 SGW 0.8941
17 M3W 0.8933
18 RBF 0.8932
19 QUE 0.8930
20 TQ4 0.8915
21 2H4 0.8914
22 VT3 0.8912
23 CRZ 0.8884
24 KMB 0.8875
25 HDF 0.8866
26 VAR 0.8865
27 YEX 0.8865
28 C3G 0.8864
29 6XC 0.8858
30 Y17 0.8858
31 X8E 0.8844
32 43O 0.8834
33 FVV 0.8826
34 KMP 0.8823
35 5WW 0.8822
36 RLP 0.8808
37 UX0 0.8797
38 E2R 0.8794
39 NEZ 0.8791
40 5PK 0.8791
41 74Z 0.8779
42 UI2 0.8775
43 TQ1 0.8775
44 BHF 0.8769
45 TCW 0.8763
46 5NN 0.8757
47 2T4 0.8755
48 3KC 0.8750
49 3WL 0.8744
50 YM6 0.8741
51 DTQ 0.8729
52 T28 0.8728
53 1J5 0.8726
54 1BJ 0.8722
55 XZ1 0.8717
56 2AN 0.8697
57 MN QAY 0.8695
58 0H5 0.8694
59 TQ3 0.8693
60 7FC 0.8686
61 6BD 0.8685
62 E2F 0.8679
63 VGG 0.8679
64 0NH 0.8674
65 E2L 0.8664
66 3GX 0.8661
67 36I 0.8659
68 JTF 0.8658
69 AGI 0.8658
70 34L 0.8649
71 0JP 0.8643
72 EUL 0.8643
73 AXX 0.8638
74 338 0.8634
75 DFL 0.8633
76 CU5 0.8633
77 5UV 0.8633
78 8HG 0.8633
79 ZJB 0.8630
80 6J7 0.8629
81 4K2 0.8623
82 NYJ 0.8622
83 O9Z 0.8616
84 ECZ 0.8613
85 5DN 0.8610
86 1V1 0.8606
87 MYU 0.8604
88 20D 0.8601
89 YJX 0.8599
90 BRY 0.8598
91 340 0.8598
92 IY5 0.8596
93 6KP 0.8593
94 XP0 0.8592
95 A73 0.8587
96 25F 0.8584
97 YK9 0.8584
98 ML1 0.8583
99 PNX 0.8580
100 32V 0.8578
101 T02 0.8575
102 3F4 0.8572
103 SZ5 0.8568
104 RGK 0.8567
105 ML2 0.8561
106 1AV 0.8558
107 2ZI 0.8554
108 58N 0.8546
109 R4E 0.8531
110 4VT 0.8519
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
Feedback