Receptor
PDB id Resolution Class Description Source Keywords
4KQ6 2.24 Å EC: 2.5.1.78 PRODUCT COMPLEX OF LUMAZINE SYNTHASE FROM CANDIDA GLABRATA CANDIDA GLABRATA LUMAZINE SYNTHASE RIBOFLAVIN BIOSYNTHESIS TRANSFERASE
Ref.: CATALYSIS PRODUCT CAPTURED IN LUMAZINE SYNTHASE FRO FUNGAL PATHOGEN CANDIDA GLABRATA. ACTA CRYSTALLOGR.,SECT.D V. 69 1580 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 H:201;
A:202;
C:201;
E:202;
E:201;
I:202;
I:201;
F:202;
C:202;
F:201;
J:203;
A:201;
F:203;
D:202;
G:202;
C:203;
H:202;
J:201;
J:202;
B:202;
G:201;
D:201;
B:201;
G:203;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
GOL E:203;
I:203;
J:204;
G:204;
D:203;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
DLZ I:204;
C:204;
 Valid;
Valid;
 none;
none;
 submit data
326.305 C13 H18 N4 O6 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KQ6 2.24 Å EC: 2.5.1.78 PRODUCT COMPLEX OF LUMAZINE SYNTHASE FROM CANDIDA GLABRATA CANDIDA GLABRATA LUMAZINE SYNTHASE RIBOFLAVIN BIOSYNTHESIS TRANSFERASE
Ref.: CATALYSIS PRODUCT CAPTURED IN LUMAZINE SYNTHASE FRO FUNGAL PATHOGEN CANDIDA GLABRATA. ACTA CRYSTALLOGR.,SECT.D V. 69 1580 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4KQ6 - DLZ C13 H18 N4 O6 CC1=C(N(C2....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4KQ6 - DLZ C13 H18 N4 O6 CC1=C(N(C2....
2 1EJB - INJ C14 H26 N3 O9 P C(CCc1c(nc....
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: DLZ; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 DLZ 1 1
2 1VY 0.698413 0.955882
3 RBF 0.546667 0.885714
4 RLP 0.506494 0.887324
5 RS3 0.506173 0.837838
6 FMN 0.404494 0.782051
Similar Ligands (3D)
Ligand no: 1; Ligand: DLZ; Similar ligands found: 70
No: Ligand Similarity coefficient
1 RDL 0.9877
2 LMZ 0.9231
3 INI 0.9148
4 APQ 0.9089
5 NE8 0.9011
6 Y18 0.8985
7 AIQ 0.8980
8 FO1 0.8975
9 BHB 0.8963
10 HDF 0.8952
11 BJ4 0.8899
12 NEZ 0.8894
13 VAR 0.8888
14 E2F 0.8881
15 9T6 0.8863
16 E9L 0.8861
17 5UV 0.8857
18 SGW 0.8850
19 YJX 0.8843
20 C3G 0.8828
21 M3W 0.8821
22 CDJ 0.8819
23 KMB 0.8818
24 ER6 0.8805
25 CRZ 0.8792
26 FVV 0.8776
27 340 0.8776
28 VT3 0.8771
29 XZ1 0.8765
30 QUE 0.8734
31 E2R 0.8733
32 W8L 0.8728
33 5PK 0.8725
34 ML2 0.8723
35 5UU 0.8722
36 E89 0.8718
37 TQ1 0.8716
38 H2W 0.8707
39 5WW 0.8704
40 YM6 0.8702
41 4K2 0.8701
42 KMP 0.8699
43 3WJ 0.8697
44 29Q 0.8688
45 2T4 0.8687
46 DQH 0.8677
47 3WL 0.8669
48 2AN 0.8668
49 LLG 0.8663
50 6BD 0.8659
51 32V 0.8656
52 8HG 0.8654
53 YK9 0.8636
54 LI4 0.8632
55 CU5 0.8631
56 1J6 0.8630
57 AGI 0.8626
58 X8E 0.8615
59 ECZ 0.8605
60 JTF 0.8601
61 6J7 0.8600
62 TQ4 0.8583
63 O9Z 0.8581
64 MN QAY 0.8572
65 8CA 0.8569
66 MQ1 0.8561
67 2J6 0.8549
68 UX0 0.8539
69 5NN 0.8529
70 CRM 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KQ6; Ligand: DLZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4kq6.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4KQ6; Ligand: DLZ; 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: 4kq6.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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