Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C0R A:401;
 Valid;
 none;
 Kd = 0.6 uM
346.461 C21 H30 O4 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: C0R; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 C0R 1 1
2 AS4 0.647059 0.97619
3 1CA 0.552941 0.952381
4 HCY 0.551724 0.933333
5 STR 0.411111 0.738095
Similar Ligands (3D)
Ligand no: 1; Ligand: C0R; Similar ligands found: 32
No: Ligand Similarity coefficient
1 TUA 0.9684
2 PDN 0.9657
3 PLO 0.9632
4 ZK5 0.9619
5 DEX 0.9561
6 3G6 0.9439
7 TUV 0.9338
8 CI2 0.9316
9 FIT 0.9137
10 TES 0.9122
11 DHT 0.9102
12 ASD 0.9091
13 1N7 0.9072
14 30Q 0.9028
15 ANB 0.9009
16 AOM 0.8988
17 AND 0.8988
18 ANO 0.8970
19 5SD 0.8947
20 AOX 0.8917
21 AOI 0.8899
22 BDT 0.8823
23 TUS 0.8816
24 FFA 0.8764
25 R18 0.8757
26 3T5 0.8756
27 ESR 0.8644
28 DTC 0.8619
29 SAU 0.8606
30 TH2 0.8591
31 AON 0.8551
32 NQ8 0.8528
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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