Receptor
PDB id Resolution Class Description Source Keywords
6HGJ 1.83 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ALPHA1-ANTICHYMOTRYPSIN VARIANT NEWBG-I BINDING GLOBULIN IN COMPLEX WITH ALDOSTERONE HOMO SAPIENS SERPIN ALPHA1-ANTICHYMOTRYPSIN COMPUTATIONAL PROTEIN DESIGTRANSPORT PROTEIN
Ref.: NEWBG: A SURROGATE CORTICOSTEROID-BINDING GLOBULIN UNPRECEDENTEDLY HIGH LIGAND RELEASE EFFICACY. J.STRUCT.BIOL. V. 207 169 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:402;
 Invalid;
 none;
 submit data
62.068 C2 H6 O2 C(CO)...
AS4 A:401;
 Valid;
 none;
 Kd = 41.6 uM
360.444 C21 H28 O5 C[C@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6HGI 1.52 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ALPHA1-ANTICHYMOTRYPSIN VARIANT NEWBG-I BINDING GLOBULIN IN COMPLEX WITH CORTICOSTERONE HOMO SAPIENS SERPIN ALPHA1-ANTICHYMOTRYPSIN COMPUTATIONAL PROTEIN DESIGTRANSPORT PROTEIN
Ref.: NEWBG: A SURROGATE CORTICOSTEROID-BINDING GLOBULIN UNPRECEDENTEDLY HIGH LIGAND RELEASE EFFICACY. J.STRUCT.BIOL. V. 207 169 2019
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6FTP - DM2 C27 H29 N O11 C[C@H]1[C@....
2 6HGL - TES C19 H28 O2 C[C@]12CC[....
3 6HGG Kd = 3.8 uM HCY C21 H30 O5 C[C@]12CCC....
4 5OM7 - DM2 C27 H29 N O11 C[C@H]1[C@....
5 6HGI Kd = 0.6 uM C0R C21 H30 O4 C[C@]12CCC....
6 6HGF Kd = 9.6 uM HCY C21 H30 O5 C[C@]12CCC....
7 5OM2 - DXT C22 H24 N2 O8 C[C@H]1c2c....
8 6HGK - STR C21 H30 O2 CC(=O)[C@H....
9 5OM6 - CIT C6 H8 O7 C(C(=O)O)C....
10 5OM3 - DXT C22 H24 N2 O8 C[C@H]1c2c....
11 6HGJ Kd = 41.6 uM AS4 C21 H28 O5 C[C@]12CCC....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6FTP - DM2 C27 H29 N O11 C[C@H]1[C@....
2 6HGL - TES C19 H28 O2 C[C@]12CC[....
3 6HGG Kd = 3.8 uM HCY C21 H30 O5 C[C@]12CCC....
4 5OM7 - DM2 C27 H29 N O11 C[C@H]1[C@....
5 6HGI Kd = 0.6 uM C0R C21 H30 O4 C[C@]12CCC....
6 6HGF Kd = 9.6 uM HCY C21 H30 O5 C[C@]12CCC....
7 5OM2 - DXT C22 H24 N2 O8 C[C@H]1c2c....
8 6HGK - STR C21 H30 O2 CC(=O)[C@H....
9 5OM6 - CIT C6 H8 O7 C(C(=O)O)C....
10 5OM3 - DXT C22 H24 N2 O8 C[C@H]1c2c....
11 6HGJ Kd = 41.6 uM AS4 C21 H28 O5 C[C@]12CCC....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6FTP - DM2 C27 H29 N O11 C[C@H]1[C@....
2 6HGL - TES C19 H28 O2 C[C@]12CC[....
3 6HGG Kd = 3.8 uM HCY C21 H30 O5 C[C@]12CCC....
4 5OM7 - DM2 C27 H29 N O11 C[C@H]1[C@....
5 6HGI Kd = 0.6 uM C0R C21 H30 O4 C[C@]12CCC....
6 6HGF Kd = 9.6 uM HCY C21 H30 O5 C[C@]12CCC....
7 5OM2 - DXT C22 H24 N2 O8 C[C@H]1c2c....
8 6HGK - STR C21 H30 O2 CC(=O)[C@H....
9 5OM6 - CIT C6 H8 O7 C(C(=O)O)C....
10 5OM3 - DXT C22 H24 N2 O8 C[C@H]1c2c....
11 6HGJ Kd = 41.6 uM AS4 C21 H28 O5 C[C@]12CCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AS4; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 AS4 1 1
2 C0R 0.647059 0.97619
3 HCY 0.544444 0.911111
4 1CA 0.431579 0.928571
Similar Ligands (3D)
Ligand no: 1; Ligand: AS4; Similar ligands found: 27
No: Ligand Similarity coefficient
1 PDN 0.9540
2 STR 0.9488
3 ZK5 0.9438
4 PLO 0.9399
5 DEX 0.9324
6 TUA 0.9309
7 3G6 0.9300
8 TUV 0.9081
9 CI2 0.9059
10 DHT 0.9049
11 TES 0.9042
12 FIT 0.9012
13 5SD 0.8975
14 ASD 0.8942
15 AOX 0.8936
16 AOM 0.8906
17 ANB 0.8893
18 AND 0.8854
19 AOI 0.8782
20 FFA 0.8769
21 ANO 0.8753
22 30Q 0.8744
23 NDR 0.8728
24 6VW 0.8688
25 BDT 0.8682
26 R18 0.8665
27 AON 0.8597
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6HGI; Ligand: C0R; 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: 6hgi.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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