Receptor
PDB id Resolution Class Description Source Keywords
5MHB 2.1 Å EC: 4.2.1.24 PRODUCT-COMPLEX OF E.COLI 5-AMINO LAEVULINIC ACID DEHYDRATAS ESCHERICHIA COLI DEHYDRATASE LYASE TETRAPYRROLE BIOSYNTHESIS
Ref.: STRUCTURAL STUDIES OF SUBSTRATE AND PRODUCT COMPLEX 5-AMINOLAEVULINIC ACID DEHYDRATASE FROM HUMANS, ESC COLI AND THE HYPERTHERMOPHILE PYROBACULUM CALIDIFON ACTA CRYSTALLOGR D STRUCT V. 73 9 2017 BIOL
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:402;
A:404;
A:403;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
65.409 Zn [Zn+2...
GOL A:406;
A:407;
A:405;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
PBG A:401;
 Valid;
 none;
 submit data
226.229 C10 H14 N2 O4 c1c(c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5MHB 2.1 Å EC: 4.2.1.24 PRODUCT-COMPLEX OF E.COLI 5-AMINO LAEVULINIC ACID DEHYDRATAS ESCHERICHIA COLI DEHYDRATASE LYASE TETRAPYRROLE BIOSYNTHESIS
Ref.: STRUCTURAL STUDIES OF SUBSTRATE AND PRODUCT COMPLEX 5-AMINOLAEVULINIC ACID DEHYDRATASE FROM HUMANS, ESC COLI AND THE HYPERTHERMOPHILE PYROBACULUM CALIDIFON ACTA CRYSTALLOGR D STRUCT V. 73 9 2017 BIOL
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5MHB - PBG C10 H14 N2 O4 c1c(c(c([n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5MHB - PBG C10 H14 N2 O4 c1c(c(c([n....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1W31 Ki = 0.25 mM SHO C5 H10 O3 C(CCO)CC(=....
2 5MHB - PBG C10 H14 N2 O4 c1c(c(c([n....
3 3OBK - PBG C10 H14 N2 O4 c1c(c(c([n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PBG; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 PBG 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: PBG; Similar ligands found: 37
No: Ligand Similarity coefficient
1 FER 0.9261
2 GJK 0.9132
3 CIY 0.9054
4 MPP 0.9029
5 N7I 0.8958
6 AC2 0.8924
7 GT1 0.8854
8 8HH 0.8836
9 C9M 0.8823
10 U5A 0.8811
11 F6P 0.8790
12 64F 0.8740
13 QR2 0.8713
14 HKK 0.8710
15 PXP 0.8688
16 78P 0.8680
17 H7Y 0.8674
18 64E 0.8673
19 34L 0.8656
20 28S 0.8652
21 PLP 0.8641
22 TA6 0.8618
23 IOP 0.8618
24 CKU 0.8612
25 2UD 0.8602
26 HPT 0.8583
27 AEH 0.8577
28 JAA 0.8572
29 ML1 0.8567
30 HFT 0.8563
31 G6P 0.8562
32 ASE 0.8552
33 ALA LYS 0.8550
34 M6P 0.8544
35 FUZ 0.8542
36 O2Y 0.8519
37 HWH 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5MHB; Ligand: PBG; 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: 5mhb.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5MHB; Ligand: PBG; 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: 5mhb.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5MHB; Ligand: PBG; 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: 5mhb.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5MHB; Ligand: PBG; 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: 5mhb.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5MHB; Ligand: PBG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5mhb.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5MHB; Ligand: PBG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5mhb.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 5MHB; Ligand: PBG; 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: 5mhb.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 5MHB; Ligand: PBG; 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: 5mhb.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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