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Receptor
PDB id Resolution Class Description Source Keywords
2F59 2.3 Å EC: 2.5.1.9 LUMAZINE SYNTHASE RIBH1 FROM BRUCELLA ABORTUS (GENE BRUAB1_0 SWISS-PROT ENTRY Q57DY1) COMPLEXED WITH INHIBITOR 5-NITRO-6R IBITYLAMINO)-2,4(1H,3H) PYRIMIDINEDIONE BRUCELLA ABORTUS ENZYME-SUBSTRATE ANALOGUE INHIBITOR COMPLEX TRANSFERASE
Ref.: STRUCTURAL AND KINETIC PROPERTIES OF LUMAZINE SYNTH ISOENZYMES IN THE ORDER RHIZOBIALES J.MOL.BIOL. V. 373 664 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:301;
A:304;
B:302;
C:303;
C:305;
D:306;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
INI A:201;
B:202;
C:203;
D:204;
E:205;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
submit data
306.229 C9 H14 N4 O8 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2F59 2.3 Å EC: 2.5.1.9 LUMAZINE SYNTHASE RIBH1 FROM BRUCELLA ABORTUS (GENE BRUAB1_0 SWISS-PROT ENTRY Q57DY1) COMPLEXED WITH INHIBITOR 5-NITRO-6R IBITYLAMINO)-2,4(1H,3H) PYRIMIDINEDIONE BRUCELLA ABORTUS ENZYME-SUBSTRATE ANALOGUE INHIBITOR COMPLEX TRANSFERASE
Ref.: STRUCTURAL AND KINETIC PROPERTIES OF LUMAZINE SYNTH ISOENZYMES IN THE ORDER RHIZOBIALES J.MOL.BIOL. V. 373 664 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 2F59 - INI C9 H14 N4 O8 C([C@@H]([....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 2F59 - INI C9 H14 N4 O8 C([C@@H]([....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2F59 - INI C9 H14 N4 O8 C([C@@H]([....
Polypharmacology
Similar Ligands
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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2F59; Ligand: INI; Similar sites found with APoc: 61
This union binding pocket(no: 1) in the query (biounit: 2f59.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 3RV5 DXC None
2 1MID LAP None
3 5KK4 44E None
4 4LHW GNP None
5 3GGO NAI 1.27389
6 3GGO ENO 1.27389
7 5NM7 GLY 1.91083
8 4A34 FUL 2.04082
9 4K7O EKZ 2.54777
10 3NKV GNP 2.54777
11 3H78 BE2 2.54777
12 5WHU SIA GAL GLC 2.68456
13 5FAG PPI 3.18471
14 3CQL NAG 3.18471
15 5ZI9 FLC 3.18471
16 4D52 GXL 3.82166
17 4G86 BNT 3.82166
18 3B6H MXD 3.82166
19 4D52 GIV 3.82166
20 1YXM ADE 3.82166
21 2B6N ALA PRO THR 3.82166
22 3NOJ PYR 4.4586
23 4F06 PHB 4.4586
24 5OSW DIU 4.4586
25 3K3G MMU 4.4586
26 3JUC PCA 4.57516
27 4OGQ 7PH 5.09554
28 3QPB URA 5.09554
29 5LWY OLB 5.09554
30 3DTU DXC 5.09554
31 3HP9 CF1 5.09554
32 3TNF GNP 5.09554
33 2C6Q NDP 5.09554
34 4O4Z N2O 5.84416
35 4RW3 TDA 6.36943
36 2D5X L35 6.36943
37 3B8I OXL 6.36943
38 4L9Z OXL 6.36943
39 4NTC FAD 7.00637
40 1LNX URI 7.40741
41 1PVN MZP 7.64331
42 1D8C GLV 8.28025
43 1P7T PYR 8.9172
44 4F4S EFO 9.21053
45 2HZL PYR 10.828
46 1VBH PEP 10.828
47 4URX FK1 11.465
48 6MVU K4V 11.465
49 5BSH PRO 14.0127
50 3K5I AIR 14.0127
51 3WUR O4B 15.2866
52 4YJK URA 15.9236
53 1Q7E MET 16.5605
54 1Y7P RIP 16.5605
55 2XZ9 PYR 17.1975
56 5Z84 CHD 19.1083
57 5ZCO PGV 19.1083
58 3W9F I3P 21.0191
59 1ZEI CRS 28.3019
60 4KQ6 DLZ 40.1274
61 1RVV INI 46.1039
Pocket No.: 2; Query (leader) PDB : 2F59; Ligand: INI; Similar sites found with APoc: 24
This union binding pocket(no: 2) in the query (biounit: 2f59.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 5ET3 60C None
3 5SZH GNP 3.26797
4 6BMN PAP 3.82166
5 3BF8 MLA 3.82166
6 1SZ0 M6P 3.82166
7 3LTW HLZ 3.82166
8 4RPL FAD 3.82166
9 1NAA ABL 4.4586
10 1GJW GLC 4.4586
11 5IN3 G1P 5.09554
12 4OKS 2T9 5.09554
13 3TJH SER PRO LEU ASP SER LEU TRP TRP ILE 5.09554
14 4ONA UW1 6.36943
15 3KO0 TFP 6.93069
16 1TDF NAP 7.64331
17 1TDF FAD 7.64331
18 1KC7 PPR 8.28025
19 5E58 CPZ 8.28025
20 5CX8 TG6 8.9172
21 3TKY N7I 10.1911
22 4O8A 2OP 11.465
23 5HWK BEZ 12.7389
24 1PIG GLC GLC 15.2866
Pocket No.: 3; Query (leader) PDB : 2F59; Ligand: INI; Similar sites found with APoc: 11
This union binding pocket(no: 3) in the query (biounit: 2f59.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 2PID YSA 1.91083
3 4RPL 3UC 3.82166
4 3A9H PQQ 4.4586
5 2P39 SCR 4.51613
6 3GF4 UPG 5.09554
7 4L80 OXL 7.00637
8 4O79 ASC 8.28025
9 2YLD CMO 11.0236
10 3W5N RAM 11.465
11 3NW7 LGV 13.3758
Pocket No.: 4; Query (leader) PDB : 2F59; Ligand: INI; Similar sites found with APoc: 17
This union binding pocket(no: 4) in the query (biounit: 2f59.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 1RYD GLC None
2 2V2G BEZ 1.91083
3 2V5E SCR 3.18471
4 2GWH PCI 3.18471
5 3CEV ARG 3.18471
6 1LLU NAD 4.4586
7 2GN4 UD1 5.09554
8 3GUZ PAF 7.64331
9 3RMK BML 8.9172
10 1T0S BML 9.55414
11 5BQS 4VN 10.1911
12 1IT7 GUN 10.828
13 6BVM EBV 11.465
14 6BVK EAV 11.465
15 1Q9I FAD 13.3758
16 1Q9I TEO 13.3758
17 6BR8 PGV 20.3822
Pocket No.: 5; Query (leader) PDB : 2F59; Ligand: INI; Similar sites found with APoc: 3
This union binding pocket(no: 5) in the query (biounit: 2f59.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 5W0N UPU 4.4586
2 1FWV SGA MAG FUC 4.47761
3 5YF9 NIO 12.7389
Pocket No.: 6; Query (leader) PDB : 2F59; Ligand: INI; Similar sites found with APoc: 1
This union binding pocket(no: 6) in the query (biounit: 2f59.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO4 PIH None
Pocket No.: 7; Query (leader) PDB : 2F59; Ligand: INI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2f59.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2F59; Ligand: INI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2f59.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 2F59; Ligand: INI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 2f59.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 2F59; Ligand: INI; Similar sites found with APoc: 1
This union binding pocket(no: 10) in the query (biounit: 2f59.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 3UXM 0DN 3.18471
Pocket No.: 11; Query (leader) PDB : 2F59; Ligand: INI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 2f59.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 2F59; Ligand: INI; Similar sites found with APoc: 1
This union binding pocket(no: 12) in the query (biounit: 2f59.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 3JQM GTP 8.28025
Pocket No.: 13; Query (leader) PDB : 2F59; Ligand: INI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 2f59.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 14; Query (leader) PDB : 2F59; Ligand: INI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 2f59.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 2F59; Ligand: INI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 15) in the query (biounit: 2f59.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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