Receptor
PDB id Resolution Class Description Source Keywords
1NQV 2.05 Å EC: 2.5.1.78 CRYSTAL STRUCTURE OF LUMAZINE SYNTHASE FROM AQUIFEX AEOLICUS COMPLEX WITH INHIBITOR: 5-NITROSO-6-RIBITYL-AMINO-2,4(1H,3HP YRIMIDINEDIONE 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
LMZ A:1201;
B:2201;
C:3201;
D:4201;
E:5201;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
submit data
290.23 C9 H14 N4 O7 C([C@...
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...
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: LMZ; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 LMZ 1 1
2 2LJ 0.645161 0.867647
3 INI 0.52381 0.914286
4 5YL 0.465753 0.808219
Similar Ligands (3D)
Ligand no: 1; Ligand: LMZ; Similar ligands found: 131
No: Ligand Similarity coefficient
1 RDL 0.9251
2 DLZ 0.9231
3 2ZI 0.8995
4 M3W 0.8988
5 VT3 0.8974
6 NW1 0.8960
7 E9L 0.8955
8 H2W 0.8950
9 W8L 0.8948
10 AEY 0.8944
11 1UZ 0.8943
12 CDJ 0.8920
13 O9Z 0.8911
14 5YA 0.8900
15 27F 0.8900
16 5WW 0.8900
17 UAY 0.8900
18 PE2 0.8890
19 EMU 0.8888
20 08C 0.8888
21 3TI 0.8886
22 WG8 0.8882
23 QC1 0.8880
24 IY5 0.8878
25 1UR 0.8874
26 5TU 0.8872
27 Y19 0.8870
28 O9T 0.8866
29 BJ4 0.8863
30 CMG 0.8859
31 F36 0.8845
32 15I 0.8842
33 STL 0.8842
34 6BK 0.8837
35 LU2 0.8828
36 A63 0.8824
37 F1T 0.8823
38 3F4 0.8822
39 SGW 0.8820
40 25F 0.8819
41 RGK 0.8818
42 SZ5 0.8815
43 ZRL 0.8811
44 NU3 0.8811
45 9PP 0.8810
46 338 0.8810
47 8GP 0.8802
48 ECZ 0.8801
49 IW6 0.8800
50 OAK 0.8800
51 91F 0.8795
52 DZ1 0.8790
53 1UT 0.8783
54 1V0 0.8780
55 F18 0.8780
56 J8D 0.8770
57 LJ5 0.8770
58 5CJ 0.8768
59 SIJ 0.8758
60 8M5 0.8756
61 MBP 0.8754
62 UN4 0.8754
63 97K 0.8752
64 ZEA 0.8740
65 O53 0.8737
66 06R 0.8736
67 AGI 0.8736
68 D64 0.8735
69 U13 0.8731
70 QDR 0.8729
71 MHB 0.8728
72 1V8 0.8727
73 6JP 0.8725
74 AUY 0.8725
75 20D 0.8724
76 4ZF 0.8718
77 1V1 0.8717
78 KTV 0.8715
79 H0V 0.8715
80 4L2 0.8713
81 7LU 0.8710
82 AV6 0.8710
83 A73 0.8710
84 6T5 0.8708
85 MRE 0.8707
86 A64 0.8705
87 697 0.8704
88 J45 0.8701
89 31F 0.8698
90 DFL 0.8697
91 JKN 0.8685
92 JZR 0.8680
93 7GP 0.8670
94 XAV 0.8669
95 NKI 0.8664
96 SAK 0.8663
97 Q5M 0.8659
98 LJ1 0.8657
99 29F 0.8654
100 7FZ 0.8652
101 LJ2 0.8651
102 GEN 0.8649
103 FNT 0.8646
104 6WU 0.8642
105 5NN 0.8640
106 5ER 0.8639
107 WLH 0.8639
108 DL6 0.8636
109 8UY 0.8636
110 R3P 0.8628
111 IDD 0.8624
112 1BD 0.8618
113 SCE 0.8616
114 R4E 0.8616
115 TH1 0.8613
116 QUE 0.8598
117 GVI 0.8598
118 3GX 0.8596
119 MR4 0.8596
120 5CK 0.8588
121 2QU 0.8586
122 53X 0.8582
123 UN9 0.8572
124 3WL 0.8572
125 VXM 0.8563
126 TMP 0.8555
127 GJW 0.8550
128 3WK 0.8548
129 1Q1 0.8547
130 RE2 0.8532
131 GNG 0.8507
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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