Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
RS3 C:301;
B:301;
A:301;
A:302;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
405.405 C18 H23 N5 O6 Cc1cc...
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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 8 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 7 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 4 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
Ligand no: 1; Ligand: RS3; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 RS3 1 1
2 RBF 0.74026 0.942029
3 FMN 0.571429 0.831169
4 DLZ 0.506173 0.837838
5 1VY 0.488095 0.824324
6 RFL 0.485075 0.809524
7 RLP 0.425532 0.789474
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4G6I; Ligand: RS3; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4g6i.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4G6I; Ligand: RS3; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4g6i.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4G6I; Ligand: RS3; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4g6i.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4G6I; Ligand: RS3; Similar sites found: 50
This union binding pocket(no: 4) in the query (biounit: 4g6i.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5MGJ 7MX 0.007241 0.44645 None
2 5E6O TRP GLU GLU LEU 0.02431 0.41372 None
3 5O4F 8VE 0.03284 0.40682 None
4 4WG0 CHD 0.03201 0.40292 None
5 2BYC FMN 0.02545 0.40179 None
6 5L9O GOP 0.00889 0.40437 1.90476
7 3CRZ FAD 0.001972 0.43597 2.38095
8 2RC5 FAD 0.004165 0.42508 2.38095
9 4NZ6 DLY 0.03566 0.40276 2.38095
10 2Z4T C5P 0.0202 0.41397 2.85714
11 4J26 EST 0.03159 0.40047 2.85714
12 4N14 WR7 0.008324 0.44517 3.33333
13 4NYT PC 0.02327 0.4238 3.33333
14 5J1J ANP 0.007369 0.40788 3.33333
15 3BF1 PAU 0.02686 0.40402 3.33333
16 5N53 8NB 0.02937 0.41423 3.58974
17 4KBA 1QM 0.02235 0.40455 3.80952
18 4P83 U5P 0.01063 0.42823 3.84615
19 2DQA NAG NAG NAG 0.02315 0.41094 4.03226
20 5A3Y VAL LYS 0.02863 0.41611 4.28571
21 1JG3 VAL TYR PRO IAS HIS ALA 0.02369 0.41042 4.28571
22 4B4D FAD 0.002494 0.4315 4.58015
23 5O0X FAD 0.0001759 0.51879 4.7619
24 4CM4 4NR 0.01341 0.43464 5.20833
25 3JQB DX6 0.02459 0.4176 5.20833
26 3JQG AX6 0.02664 0.41711 5.20833
27 3BMO AX4 0.02764 0.41701 5.20833
28 5JCJ 6JM 0.03031 0.41269 5.20833
29 2Z9I GLY ALA THR VAL 0.03726 0.41076 5.2381
30 1T0S BML 0.02541 0.41973 5.71429
31 1S9D AFB 0.01862 0.41579 6.09756
32 5DX3 EST 0.03019 0.40146 6.19048
33 1M2W MTL 0.01541 0.43078 6.66667
34 3RET SAL 0.02718 0.40038 6.93069
35 2VPN 4CS 0.04532 0.40608 7.14286
36 3R5W F42 0.02361 0.40012 7.14286
37 1EJE FMN 0.001521 0.4485 7.29167
38 4B1X LAB 0.03279 0.40686 7.61905
39 5X2N ALA 0.04642 0.40536 8
40 3B6C SDN 0.02101 0.42129 8.09524
41 1RV0 DAN 0.01793 0.40585 8.125
42 4AMV F6R 0.02284 0.40081 9.52381
43 3NFD COA 0.01697 0.42192 9.80392
44 1H0A I3P 0.03587 0.40642 10.7595
45 1EP2 FAD 0.003491 0.41872 13.3333
46 4OWK NGA 0.03582 0.41103 13.7681
47 5U83 ZN8 0.04174 0.40514 19.0476
48 2QQC AG2 0.03945 0.40647 22.6415
49 3A3B RBF 0.00000001673 0.46043 49.4737
50 3A3B FMN 0.00000003267 0.45598 49.4737
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