Receptor
PDB id Resolution Class Description Source Keywords
4gqn 1.85 Å EC: 2.5.1.9 CRYSTALLOGRAPHIC STRUCTURE OF TRIMERIC RIBOFLAVIN SYNTHASE F BRUCELLA ABORTUS IN COMPLEX WITH 5-NITRO-6-(D-RIBITYLAMINO)3 H) PYRIMIDINEDIONE BRUCELLA ABORTUS TRANSFERASE BETA BARREL ALPHA + BETA PROTEIN RIBOFLAVIN BIOSYNTHESIS
Ref.: CRYSTALLOGRAPHIC AND KINETIC STUDY OF RIBOFLAVIN SY FROM BRUCELLA ABORTUS, A CHEMOTHERAPEUTIC TARGET WI ENHANCED INTRINSIC FLEXIBILITY. ACTA CRYSTALLOGR.,SECT.D V. 70 1419 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
INI A:302;
C:302;
A:301;
B:302;
C:301;
B:301;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
 submit data
306.229 C9 H14 N4 O8 C([C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4G6I 1.78 Å EC: 2.5.1.9 CRYSTALLOGRAPHIC STRUCTURE OF TRIMERIC RIBOFLAVIN SYNTHASE F BRUCELLA ABORTUS IN COMPLEX WITH ROSEOFLAVIN BRUCELLA ABORTUS TRANSFERASE BETA BARREL ALPHA + BETA PROTEIN RIBOFLAVIN BIOSYNTHESIS
Ref.: CRYSTALLOGRAPHIC AND KINETIC STUDY OF RIBOFLAVIN SY FROM BRUCELLA ABORTUS, A CHEMOTHERAPEUTIC TARGET WI ENHANCED INTRINSIC FLEXIBILITY. ACTA CRYSTALLOGR.,SECT.D V. 70 1419 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4GQN - INI C9 H14 N4 O8 C([C@@H]([....
2 4G6I - RS3 C18 H23 N5 O6 Cc1cc2c(cc....
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 4GQN - INI C9 H14 N4 O8 C([C@@H]([....
2 4G6I - RS3 C18 H23 N5 O6 Cc1cc2c(cc....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1KZL - CRM C14 H18 N4 O9 C(CC(=O)O)....
2 4GQN - INI C9 H14 N4 O8 C([C@@H]([....
3 4G6I - RS3 C18 H23 N5 O6 Cc1cc2c(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: INI; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 INI 1 1
2 LMZ 0.52381 0.914286
3 2LJ 0.464789 0.797297
4 5YL 0.434211 0.769231
Similar Ligands (3D)
Ligand no: 1; Ligand: INI; Similar ligands found: 134
No: Ligand Similarity coefficient
1 DLZ 0.9148
2 RDL 0.9086
3 CJN 0.9075
4 TOP 0.9055
5 PNJ 0.9050
6 PNW 0.9042
7 PNG 0.9042
8 AUY 0.9027
9 QC1 0.8985
10 5WW 0.8973
11 KTV 0.8961
12 5YA 0.8954
13 AEY 0.8951
14 NW1 0.8940
15 VXM 0.8937
16 2ZI 0.8934
17 J8D 0.8929
18 NPZ 0.8928
19 CT7 0.8923
20 3WK 0.8923
21 UN4 0.8915
22 8GP 0.8913
23 TCW 0.8912
24 5V3 0.8907
25 NAR 0.8905
26 C3G 0.8902
27 6BK 0.8897
28 GLA NPO 0.8895
29 CMG 0.8889
30 TYP 0.8885
31 IY5 0.8878
32 LVE 0.8872
33 1UZ 0.8872
34 F1T 0.8864
35 4P8 0.8857
36 ECZ 0.8854
37 08C 0.8854
38 VXP 0.8851
39 E9L 0.8843
40 W8L 0.8843
41 F36 0.8840
42 AV6 0.8840
43 ON1 0.8839
44 CDJ 0.8834
45 MHB 0.8824
46 PU2 0.8819
47 BO1 0.8816
48 BJ4 0.8815
49 1UR 0.8815
50 27F 0.8813
51 H2W 0.8813
52 0NH 0.8813
53 147 0.8809
54 4K2 0.8806
55 MG7 0.8802
56 MQ1 0.8796
57 Q5M 0.8796
58 6QX 0.8793
59 M3W 0.8792
60 P1Y 0.8791
61 QDR 0.8790
62 SNP 0.8790
63 SGW 0.8787
64 PCG 0.8778
65 1V0 0.8768
66 BHB 0.8767
67 KTM 0.8763
68 IW6 0.8761
69 5PK 0.8759
70 35G 0.8758
71 VT3 0.8755
72 LI4 0.8752
73 J45 0.8751
74 M01 0.8749
75 Y19 0.8744
76 RB1 0.8743
77 CMP 0.8739
78 A63 0.8729
79 MRE 0.8728
80 ISX 0.8727
81 91F 0.8725
82 0HV 0.8719
83 BGC BGC 0.8716
84 PE2 0.8715
85 NU3 0.8713
86 UAY 0.8712
87 MBP 0.8709
88 R75 0.8708
89 12R 0.8705
90 DMB 0.8703
91 TQ4 0.8702
92 340 0.8701
93 HGH 0.8699
94 3WJ 0.8692
95 338 0.8685
96 NBZ GLA 0.8683
97 M77 0.8683
98 GAL NPO 0.8678
99 9PP 0.8673
100 AIQ 0.8672
101 6SZ 0.8669
102 HVE 0.8667
103 4VT 0.8666
104 GLC BGC 0.8655
105 28C 0.8652
106 1Q4 0.8651
107 GLA BEZ 0.8642
108 GAA 0.8638
109 X8E 0.8637
110 GAL PHB 0.8632
111 O53 0.8630
112 UX0 0.8622
113 WL3 0.8619
114 A4V 0.8614
115 8WW 0.8611
116 H0V 0.8610
117 GAT 0.8609
118 CWE 0.8606
119 6T5 0.8605
120 PTQ 0.8600
121 0RU 0.8595
122 CJZ 0.8595
123 4K9 0.8593
124 SIJ 0.8575
125 43O 0.8573
126 3WO 0.8572
127 3WN 0.8572
128 LRT 0.8568
129 5HG 0.8565
130 OAK 0.8556
131 R3P 0.8556
132 J90 0.8550
133 NOJ BGC 0.8544
134 AX8 0.8530
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4G6I; Ligand: RS3; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 4g6i.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 3A3B RBF 49.4737
2 3A3B FMN 49.4737
Pocket No.: 2; Query (leader) PDB : 4G6I; Ligand: RS3; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 4g6i.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 3A3B RBF 49.4737
2 3A3B FMN 49.4737
Pocket No.: 3; Query (leader) PDB : 4G6I; Ligand: RS3; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 4g6i.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 3A3B RBF 49.4737
2 3A3B FMN 49.4737
Pocket No.: 4; Query (leader) PDB : 4G6I; Ligand: RS3; Similar sites found with APoc: 2
This union binding pocket(no: 4) in the query (biounit: 4g6i.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 3A3B RBF 49.4737
2 3A3B FMN 49.4737
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