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Receptor
PDB id Resolution Class Description Source Keywords
1W31 1.9 Å EC: 4.2.1.24 YEAST 5-AMINOLAEVULINIC ACID DEHYDRATASE 5-HYDROXYLAEVULINIC ACID COMPLEX SACCHAROMYCES CEREVISIAE DEHYDRATASE ALDOLASE TIM BARREL TETRAPYRROLE SYNTHESIS HEME BIOSYNTHESIS LYASE ZINC
Ref.: STRUCTURE OF YEAST 5-AMINOLAEVULINIC ACID DEHYDRATASE COMPLEXED WITH THE INHIBITOR 5-HYDROXYLAEVULINIC ACID ACTA CRYSTALLOGR.,SECT.D V. 61 1222 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SHO A:363;
 Valid;
 none;
 Ki = 0.25 mM
118.131 C5 H10 O3 C(CCO...
ZN A:400;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1W31 1.9 Å EC: 4.2.1.24 YEAST 5-AMINOLAEVULINIC ACID DEHYDRATASE 5-HYDROXYLAEVULINIC ACID COMPLEX SACCHAROMYCES CEREVISIAE DEHYDRATASE ALDOLASE TIM BARREL TETRAPYRROLE SYNTHESIS HEME BIOSYNTHESIS LYASE ZINC
Ref.: STRUCTURE OF YEAST 5-AMINOLAEVULINIC ACID DEHYDRATASE COMPLEXED WITH THE INHIBITOR 5-HYDROXYLAEVULINIC ACID ACTA CRYSTALLOGR.,SECT.D V. 61 1222 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1W31 Ki = 0.25 mM SHO C5 H10 O3 C(CCO)CC(=....
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 1W31 Ki = 0.25 mM SHO C5 H10 O3 C(CCO)CC(=....
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
Ligand no: 1; Ligand: SHO; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 SHO 1 1
2 12H 0.68 0.904762
3 0L1 0.65 0.761905
4 PML 0.590909 0.727273
5 AZ1 0.565217 0.695652
6 3OH 0.52381 0.761905
7 ACA 0.518519 0.653846
8 DAV 0.5 0.653846
9 011 0.5 0.62963
10 GUA 0.5 0.714286
11 8AC 0.482759 0.62963
12 ABU 0.44 0.64
13 BRC 0.433333 0.652174
14 SIN 0.428571 0.619048
15 9J6 0.40625 0.653846
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1W31; Ligand: SHO; 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: 1w31.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1W31; Ligand: SHO; 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: 1w31.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1W31; Ligand: SHO; 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: 1w31.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1W31; Ligand: SHO; 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: 1w31.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1W31; Ligand: SHO; 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: 1w31.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1W31; Ligand: SHO; Similar sites found with APoc: 39
This union binding pocket(no: 6) in the query (biounit: 1w31.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 3T2W BTN None
2 4L1F FAD 1.16959
3 2AL2 PEP 1.75439
4 2AL2 2PG 1.75439
5 1EBG PAH 1.75439
6 4L9Z COA 1.76991
7 2ZRU FMN 2.04678
8 3CAQ NDP 2.14724
9 2WQP WQP 2.33918
10 3JRS A8S 2.40385
11 1H74 ADP 3.04054
12 1RX0 FAD 3.21637
13 5KD6 6C7 3.21637
14 4MA6 28E 3.82166
15 1XG4 ICT 4.0678
16 4A3R CIT 4.38596
17 1U8V FAD 4.67836
18 1JS3 PLP 142 4.97076
19 1KBJ FMN 4.97076
20 1CKM GTP 5.15152
21 2PTZ PAH 5.26316
22 4S28 SAH 5.26316
23 4S28 AIR 5.26316
24 5UR6 8KM 5.52486
25 4WW8 VD9 5.70342
26 1QPR PPC 6.33803
27 4V24 GYR 6.43275
28 2BKK ADP 6.50888
29 2HK9 NAP 6.54545
30 4ZCW 4NG 7.89474
31 4ZVI 4S4 8.18713
32 2NLI LAC 8.47953
33 2NLI FMN 8.47953
34 4WVO 3UZ 9.39227
35 6DVH FMN 10.8187
36 5MGD GLC GAL GAL 11.9883
37 4UMA GZ3 12.5731
38 5F7J ADE 13.75
39 1SW1 PBE 17.4545
Pocket No.: 7; Query (leader) PDB : 1W31; Ligand: SHO; 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: 1w31.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1W31; Ligand: SHO; 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: 1w31.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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