Receptor
PDB id Resolution Class Description Source Keywords
6I6G 1.85 Å EC: 1.11.1.7 DEHALOPEROXIDASE B FROM AMPHITRITE ORNATA - COMPLEX WITH 5-B AMPHITRITE ORNATA 5-BROMOINDOLE PEROXIDASE GLOBIN OXIDOREDUCTASE
Ref.: HIGH-THROUGHPUT STRUCTURES OF PROTEIN-LIGAND COMPLE ROOM TEMPERATURE USING SERIAL FEMTOSECOND CRYSTALLO IUCRJ V. 6 1074 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:202;
A:203;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
HEM B:201;
A:201;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
H4N A:204;
B:202;
Valid;
Valid;
none;
none;
submit data
196.044 C8 H6 Br N c1cc2...
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 (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 6CRE Kd = 1745 uM F9G C7 H7 Br O2 COc1ccc(cc....
2 3LB3 Kd = 1.78 mM 4CH C6 H5 Cl O c1cc(ccc1O....
3 3LB1 Kd = 0.536 mM IOL C6 H5 I O c1cc(ccc1O....
4 4KMV - T6C C6 H3 Cl3 O c1c(cc(c(c....
5 6ONG Kd = 2970 uM MWM C7 H7 F O Cc1cc(ccc1....
6 4FH7 Ki = 0.51 mM TBP C6 H3 Br3 O c1c(cc(c(c....
7 4FH6 - TBP C6 H3 Br3 O c1c(cc(c(c....
8 6CKE Kd = 374 uM 3Z7 C7 H7 Br O2 COc1cc(ccc....
9 6OO6 Kd = 2682 uM PCR C7 H8 O Cc1ccc(cc1....
10 6ONR Kd = 309 uM N0D C8 H10 O Cc1ccc(c(c....
11 4KMW - T6C C6 H3 Cl3 O c1c(cc(c(c....
12 3LB2 Kd = 1.15 mM BML C6 H5 Br O c1cc(ccc1O....
13 4HSX - BML C6 H5 Br O c1cc(ccc1O....
14 6CH5 Kd = 1341 uM F0M C7 H7 N O4 COc1cc(ccc....
15 5CHR Kd = 40 uM 4NC C6 H5 N O4 c1cc(c(cc1....
16 6CH6 - F0J C8 H10 O3 COc1ccc(c(....
17 4ILZ - TBP C6 H3 Br3 O c1c(cc(c(c....
18 6ONX Kd = 86 uM MWJ C7 H7 Br O Cc1cc(ccc1....
19 4KN3 - T6C C6 H3 Cl3 O c1c(cc(c(c....
20 6ONK Kd = 130 uM MZG C7 H7 Cl O Cc1cc(ccc1....
21 6I7F - 5JC C6 H4 Cl2 O c1cc(c(cc1....
22 5CHQ Kd = 262 uM NPO C6 H5 N O3 c1cc(ccc1[....
23 6CO5 Kd = 1332 uM F81 C7 H7 Br O2 COc1cccc(c....
24 6I6G - H4N C8 H6 Br N c1cc2c(cc[....
25 6ONZ Kd = 155 uM MYJ C7 H7 N O3 Cc1cc(ccc1....
26 3LB4 Kd = 3.72 mM FPN C6 H5 F O c1cc(ccc1O....
70% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 6CRE Kd = 1745 uM F9G C7 H7 Br O2 COc1ccc(cc....
2 3LB3 Kd = 1.78 mM 4CH C6 H5 Cl O c1cc(ccc1O....
3 3LB1 Kd = 0.536 mM IOL C6 H5 I O c1cc(ccc1O....
4 4KMV - T6C C6 H3 Cl3 O c1c(cc(c(c....
5 6ONG Kd = 2970 uM MWM C7 H7 F O Cc1cc(ccc1....
6 4FH7 Ki = 0.51 mM TBP C6 H3 Br3 O c1c(cc(c(c....
7 4FH6 - TBP C6 H3 Br3 O c1c(cc(c(c....
8 6CKE Kd = 374 uM 3Z7 C7 H7 Br O2 COc1cc(ccc....
9 6OO6 Kd = 2682 uM PCR C7 H8 O Cc1ccc(cc1....
10 6ONR Kd = 309 uM N0D C8 H10 O Cc1ccc(c(c....
11 4KMW - T6C C6 H3 Cl3 O c1c(cc(c(c....
12 3LB2 Kd = 1.15 mM BML C6 H5 Br O c1cc(ccc1O....
13 4HSX - BML C6 H5 Br O c1cc(ccc1O....
14 6CH5 Kd = 1341 uM F0M C7 H7 N O4 COc1cc(ccc....
15 5CHR Kd = 40 uM 4NC C6 H5 N O4 c1cc(c(cc1....
16 6CH6 - F0J C8 H10 O3 COc1ccc(c(....
17 4ILZ - TBP C6 H3 Br3 O c1c(cc(c(c....
18 6ONX Kd = 86 uM MWJ C7 H7 Br O Cc1cc(ccc1....
19 4KN3 - T6C C6 H3 Cl3 O c1c(cc(c(c....
20 6ONK Kd = 130 uM MZG C7 H7 Cl O Cc1cc(ccc1....
21 6I7F - 5JC C6 H4 Cl2 O c1cc(c(cc1....
22 5CHQ Kd = 262 uM NPO C6 H5 N O3 c1cc(ccc1[....
23 6CO5 Kd = 1332 uM F81 C7 H7 Br O2 COc1cccc(c....
24 6I6G - H4N C8 H6 Br N c1cc2c(cc[....
25 6ONZ Kd = 155 uM MYJ C7 H7 N O3 Cc1cc(ccc1....
26 3LB4 Kd = 3.72 mM FPN C6 H5 F O c1cc(ccc1O....
50% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6CRE Kd = 1745 uM F9G C7 H7 Br O2 COc1ccc(cc....
2 3LB3 Kd = 1.78 mM 4CH C6 H5 Cl O c1cc(ccc1O....
3 3LB1 Kd = 0.536 mM IOL C6 H5 I O c1cc(ccc1O....
4 4KMV - T6C C6 H3 Cl3 O c1c(cc(c(c....
5 6ONG Kd = 2970 uM MWM C7 H7 F O Cc1cc(ccc1....
6 4FH7 Ki = 0.51 mM TBP C6 H3 Br3 O c1c(cc(c(c....
7 4FH6 - TBP C6 H3 Br3 O c1c(cc(c(c....
8 6CKE Kd = 374 uM 3Z7 C7 H7 Br O2 COc1cc(ccc....
9 6OO6 Kd = 2682 uM PCR C7 H8 O Cc1ccc(cc1....
10 6ONR Kd = 309 uM N0D C8 H10 O Cc1ccc(c(c....
11 4KMW - T6C C6 H3 Cl3 O c1c(cc(c(c....
12 3LB2 Kd = 1.15 mM BML C6 H5 Br O c1cc(ccc1O....
13 4HSX - BML C6 H5 Br O c1cc(ccc1O....
14 6CH5 Kd = 1341 uM F0M C7 H7 N O4 COc1cc(ccc....
15 5CHR Kd = 40 uM 4NC C6 H5 N O4 c1cc(c(cc1....
16 6CH6 - F0J C8 H10 O3 COc1ccc(c(....
17 4ILZ - TBP C6 H3 Br3 O c1c(cc(c(c....
18 6ONX Kd = 86 uM MWJ C7 H7 Br O Cc1cc(ccc1....
19 4KN3 - T6C C6 H3 Cl3 O c1c(cc(c(c....
20 6ONK Kd = 130 uM MZG C7 H7 Cl O Cc1cc(ccc1....
21 6I7F - 5JC C6 H4 Cl2 O c1cc(c(cc1....
22 5CHQ Kd = 262 uM NPO C6 H5 N O3 c1cc(ccc1[....
23 6CO5 Kd = 1332 uM F81 C7 H7 Br O2 COc1cccc(c....
24 6I6G - H4N C8 H6 Br N c1cc2c(cc[....
25 6ONZ Kd = 155 uM MYJ C7 H7 N O3 Cc1cc(ccc1....
26 3LB4 Kd = 3.72 mM FPN C6 H5 F O c1cc(ccc1O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: H4N; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 H4N 1 1
2 11S 0.461538 0.9
3 5MI 0.461538 0.75
4 14O 0.45 0.9
5 FK1 0.439024 1
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
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