Receptor
PDB id Resolution Class Description Source Keywords
5CHQ 1.87 Å EC: 1.11.1.7 DEHALOPEROXIDASE B IN COMPLEX WITH SUBSTRATE P-NITROPHENOL AMPHITRITE ORNATA SUBSTRATE OXIDOREDUCTASE
Ref.: NONMICROBIAL NITROPHENOL DEGRADATION VIA PEROXYGENA ACTIVITY OF DEHALOPEROXIDASE-HEMOGLOBIN FROM AMPHIT ORNATA. BIOCHEMISTRY V. 55 2465 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:201;
B:201;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
SO4 B:202;
A:202;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
GOL B:203;
A:203;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NPO B:204;
A:204;
Valid;
Valid;
none;
none;
Kd = 262 uM
139.109 C6 H5 N O3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5CHR 1.98 Å EC: 1.11.1.7 DEHALOPEROXIDASE B IN COMPLEX WITH SUBSTRATE P-NITROCATECHOL AMPHITRITE ORNATA SUBSTRATE OXIDOREDUCTASE
Ref.: NONMICROBIAL NITROPHENOL DEGRADATION VIA PEROXYGENA ACTIVITY OF DEHALOPEROXIDASE-HEMOGLOBIN FROM AMPHIT ORNATA. BIOCHEMISTRY V. 55 2465 2016
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3LB3 Kd = 1.78 mM 4CH C6 H5 Cl O c1cc(ccc1O....
2 3LB1 Kd = 0.536 mM IOL C6 H5 I O c1cc(ccc1O....
3 4KMV - T6C C6 H3 Cl3 O c1c(cc(c(c....
4 4FH7 Ki = 0.51 mM TBP C6 H3 Br3 O c1c(cc(c(c....
5 4FH6 - TBP C6 H3 Br3 O c1c(cc(c(c....
6 4KMW - T6C C6 H3 Cl3 O c1c(cc(c(c....
7 3LB2 Kd = 1.15 mM BML C6 H5 Br O c1cc(ccc1O....
8 4HSX - BML C6 H5 Br O c1cc(ccc1O....
9 5CHR Kd = 40 uM 4NC C6 H5 N O4 c1cc(c(cc1....
10 4ILZ - TBP C6 H3 Br3 O c1c(cc(c(c....
11 4KN3 - T6C C6 H3 Cl3 O c1c(cc(c(c....
12 5CHQ Kd = 262 uM NPO C6 H5 N O3 c1cc(ccc1[....
13 3LB4 Kd = 3.72 mM FPN C6 H5 F O c1cc(ccc1O....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3LB3 Kd = 1.78 mM 4CH C6 H5 Cl O c1cc(ccc1O....
2 3LB1 Kd = 0.536 mM IOL C6 H5 I O c1cc(ccc1O....
3 4KMV - T6C C6 H3 Cl3 O c1c(cc(c(c....
4 4FH7 Ki = 0.51 mM TBP C6 H3 Br3 O c1c(cc(c(c....
5 4FH6 - TBP C6 H3 Br3 O c1c(cc(c(c....
6 4KMW - T6C C6 H3 Cl3 O c1c(cc(c(c....
7 3LB2 Kd = 1.15 mM BML C6 H5 Br O c1cc(ccc1O....
8 4HSX - BML C6 H5 Br O c1cc(ccc1O....
9 5CHR Kd = 40 uM 4NC C6 H5 N O4 c1cc(c(cc1....
10 4ILZ - TBP C6 H3 Br3 O c1c(cc(c(c....
11 4KN3 - T6C C6 H3 Cl3 O c1c(cc(c(c....
12 5CHQ Kd = 262 uM NPO C6 H5 N O3 c1cc(ccc1[....
13 3LB4 Kd = 3.72 mM FPN C6 H5 F O c1cc(ccc1O....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3LB3 Kd = 1.78 mM 4CH C6 H5 Cl O c1cc(ccc1O....
2 3LB1 Kd = 0.536 mM IOL C6 H5 I O c1cc(ccc1O....
3 4KMV - T6C C6 H3 Cl3 O c1c(cc(c(c....
4 4FH7 Ki = 0.51 mM TBP C6 H3 Br3 O c1c(cc(c(c....
5 4FH6 - TBP C6 H3 Br3 O c1c(cc(c(c....
6 4KMW - T6C C6 H3 Cl3 O c1c(cc(c(c....
7 3LB2 Kd = 1.15 mM BML C6 H5 Br O c1cc(ccc1O....
8 4HSX - BML C6 H5 Br O c1cc(ccc1O....
9 5CHR Kd = 40 uM 4NC C6 H5 N O4 c1cc(c(cc1....
10 4ILZ - TBP C6 H3 Br3 O c1c(cc(c(c....
11 4KN3 - T6C C6 H3 Cl3 O c1c(cc(c(c....
12 5CHQ Kd = 262 uM NPO C6 H5 N O3 c1cc(ccc1[....
13 3LB4 Kd = 3.72 mM FPN C6 H5 F O c1cc(ccc1O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NPO; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 NPO 1 1
2 BPN 0.46875 0.8
3 4NB 0.454545 0.8
4 AAN 0.444444 0.736842
5 PNZ 0.424242 0.657895
6 4NM 0.424242 0.714286
7 259 0.424242 0.675676
8 4NP 0.416667 0.756098
9 4NS 0.416667 0.659574
10 NBZ 0.413793 0.806452
11 4NC 0.411765 0.815789
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5CHR; Ligand: 4NC; 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: 5chr.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5CHR; Ligand: 4NC; 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: 5chr.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback