Receptor
PDB id Resolution Class Description Source Keywords
2FHN 1.3 Å NON-ENZYME: BINDING AVIDIN RELATED PROTEIN AVR4 (C122S, K109I MUTANT) IN COMPLEX GALLUS GALLUS AVIDIN STREPTAVIDIN AVR4 HIGH AFFINITY HYDROLYTIC ACTIVIBINDING PROTEIN
Ref.: FACTORS DICTATING THE PSEUDOCATALYTIC EFFICIENCY OF J.MOL.BIOL. V. 358 754 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BNI X:501;
Y:502;
 Valid;
Valid;
 none;
none;
 submit data
364.419 C16 H20 N4 O4 S c1cc(...
FMT X:903;
Y:901;
Y:902;
Y:904;
Y:905;
Y:906;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
46.025 C H2 O2 C(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Y52 1.7 Å NON-ENZYME: BINDING STRUCTURE OF INSECT CELL (BACULOVIRUS) EXPRESSED AVR4 (C122S COMPLEX GALLUS GALLUS AVIDIN AVR4 STREPTAVIDIN HIGH-AFFINITY HYPER THERMOSTABISUGAR BINDING PROTEIN
Ref.: HIGH-RESOLUTION CRYSTAL STRUCTURE OF AN AVIDIN-RELA PROTEIN: INSIGHT INTO HIGH-AFFINITY BIOTIN BINDING PROTEIN STABILITY. ACTA CRYSTALLOGR.,SECT.D V. 61 528 2005
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 1Y55 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
2 1Y52 Kd = 0.000000064 M BTN C10 H16 N2 O3 S C1[C@H]2[C....
3 2FHN - BNI C16 H20 N4 O4 S c1cc(ccc1N....
4 2OF8 - BNI C16 H20 N4 O4 S c1cc(ccc1N....
5 2FHL - BNI C16 H20 N4 O4 S c1cc(ccc1N....
6 2OFB - BNI C16 H20 N4 O4 S c1cc(ccc1N....
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 1Y55 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
2 1Y52 Kd = 0.000000064 M BTN C10 H16 N2 O3 S C1[C@H]2[C....
3 2FHN - BNI C16 H20 N4 O4 S c1cc(ccc1N....
4 2OF8 - BNI C16 H20 N4 O4 S c1cc(ccc1N....
5 2FHL - BNI C16 H20 N4 O4 S c1cc(ccc1N....
6 2OFB - BNI C16 H20 N4 O4 S c1cc(ccc1N....
7 1WBI - BTN C10 H16 N2 O3 S C1[C@H]2[C....
8 3VHH Ka = 400000000 M^-1 VHH C12 H20 N2 O3 S CN1[C@H]2C....
9 2A5B Kd = 117 uM 8HG C10 H13 N5 O5 C1[C@@H]([....
10 3VHM Ka = 15000 M^-1 NPK C20 H23 N3 O9 S C[C@H](c1c....
11 5IRU - B9P C26 H24 N2 O2 S c1cc2ccc3c....
12 1LDO - SNR C9 H14 N2 O3 S C1[C@H]2[C....
13 2A5C Kd = 24 uM 8DA C10 H15 N5 O4 C1[C@H]([C....
14 3VGW Ka = 200000 M^-1 NVZ C12 H18 N2 O4 S CC(=O)N1[C....
15 1IJ8 - BNI C16 H20 N4 O4 S c1cc(ccc1N....
16 3VHI Ka = 2300000 M^-1 VHI C18 H22 N2 O5 S c1ccc(cc1)....
17 2A8G Kd = 205 uM GNG C10 H13 N5 O4 c1nc2c(n1[....
18 4I60 Kd = 1.87 uM B1R C20 H16 N2 O2 Ru S C1[C@H]2[C....
19 5IRW - D9P C26 H26 N2 O2 C[C@H]1[C@....
20 2C1S - BSO C10 H16 N2 O4 S C1[C@H]2[C....
21 2C1Q Kd ~ 0.1 pM BTN C10 H16 N2 O3 S C1[C@H]2[C....
22 2UYW - BTN C10 H16 N2 O3 S C1[C@H]2[C....
23 2UZ2 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
24 4BCS Kd = 103 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
50% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 1RXJ - BNI C16 H20 N4 O4 S c1cc(ccc1N....
2 1SWK Ka = 100000000000000 M^-1 BTN C10 H16 N2 O3 S C1[C@H]2[C....
3 2RTR - IMI C10 H17 N3 O2 S C1[C@H]2[C....
4 4CPI - LH4 C36 H44 N6 O8 S3 c1cc(c(c(c....
5 2RTD - BTN C10 H16 N2 O3 S C1[C@H]2[C....
6 3WYQ - BTN C10 H16 N2 O3 S C1[C@H]2[C....
7 2RTK - GLL C4 H6 N4 O2 C12C(NC(=O....
8 1LCZ - BH7 C16 H27 N3 O4 S C1[C@H]2[C....
9 6VJK Kd = 0.000000064 M BTN C10 H16 N2 O3 S C1[C@H]2[C....
10 1SWN Ka = 100000000000000 M^-1 BTN C10 H16 N2 O3 S C1[C@H]2[C....
11 1RST Kd = 37 uM ALA TRP ARG HIS PRO GLN PHE GLY GLY n/a n/a
12 2RTG - BTN C10 H16 N2 O3 S C1[C@H]2[C....
13 1Y55 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
14 1Y52 Kd = 0.000000064 M BTN C10 H16 N2 O3 S C1[C@H]2[C....
15 2FHN - BNI C16 H20 N4 O4 S c1cc(ccc1N....
16 1WBI - BTN C10 H16 N2 O3 S C1[C@H]2[C....
17 3WZQ Kd = 0.000000064 M ZOF C16 H28 N4 O3 S [H]/N=C/1N....
18 3VHH Ka = 400000000 M^-1 VHH C12 H20 N2 O3 S CN1[C@H]2C....
19 2A5B Kd = 117 uM 8HG C10 H13 N5 O5 C1[C@@H]([....
20 3VHM Ka = 15000 M^-1 NPK C20 H23 N3 O9 S C[C@H](c1c....
21 5IRU - B9P C26 H24 N2 O2 S c1cc2ccc3c....
22 1LDO - SNR C9 H14 N2 O3 S C1[C@H]2[C....
23 2QCB - KYS C24 H31 Cl N5 O4 Ru S2 c1cc(ccc1N....
24 5IRA - 9RU C31 H41 Cl2 N5 O2 Ru S Cc1cc(c(c(....
25 2C1S - BSO C10 H16 N2 O4 S C1[C@H]2[C....
26 2C1Q Kd ~ 0.1 pM BTN C10 H16 N2 O3 S C1[C@H]2[C....
27 4BJ8 Kd = 5.13 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BNI; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 BNI 1 1
2 6IR 0.651163 0.7
3 5IR 0.633333 0.694118
4 BTQ 0.554054 0.656716
5 BTN 0.554054 0.656716
6 SHM 0.519481 0.656716
7 BH7 0.511628 0.666667
8 BYT 0.494505 0.661972
9 41M 0.488889 0.676471
10 BTI 0.486842 0.671875
11 SNR 0.486842 0.656716
12 LUV 0.46 0.690141
13 LH3 0.442308 0.670886
14 B9P 0.434343 0.701493
15 LH4 0.410714 0.619565
Similar Ligands (3D)
Ligand no: 1; Ligand: BNI; Similar ligands found: 4
No: Ligand Similarity coefficient
1 0OD 0.8768
2 ZOF 0.8742
3 B3N 0.8568
4 9P4 0.8517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Y52; Ligand: BTN; 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: 1y52.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1Y52; Ligand: BTN; 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: 1y52.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1Y52; Ligand: BTN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1y52.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1Y52; Ligand: BTN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1y52.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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