Receptor
PDB id Resolution Class Description Source Keywords
6HGF 1.65 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ALPHA1-ANTICHYMOTRYPSIN VARIANT NEWBG-I BINDING GLOBULIN IN COMPLEX WITH CORTISOL 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
HCY B:501;
Valid;
none;
Kd = 9.6 uM
362.46 C21 H30 O5 C[C@]...
EDO B:502;
A:401;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
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: HCY; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 HCY 1 1
2 TUA 0.576471 1
3 C0R 0.551724 0.933333
4 AS4 0.544444 0.911111
5 ZK5 0.451613 0.918367
Similar Ligands (3D)
Ligand no: 1; Ligand: HCY; Similar ligands found: 33
No: Ligand Similarity coefficient
1 PDN 0.9942
2 DEX 0.9695
3 1CA 0.9666
4 STR 0.9594
5 PLO 0.9503
6 TUV 0.9481
7 CI2 0.9445
8 3G6 0.9402
9 TUS 0.9238
10 30Q 0.9081
11 1N7 0.9029
12 TES 0.8999
13 FIT 0.8978
14 3T5 0.8959
15 ASD 0.8955
16 DHT 0.8945
17 1TA 0.8937
18 BDT 0.8919
19 ANB 0.8918
20 R18 0.8904
21 FFA 0.8835
22 AND 0.8830
23 NOG 0.8817
24 NDR 0.8793
25 AOI 0.8759
26 5SD 0.8747
27 AOM 0.8745
28 8W5 0.8730
29 AOX 0.8725
30 CA4 0.8684
31 ANO 0.8655
32 SNL 0.8579
33 4OA 0.8552
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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