Receptor
PDB id Resolution Class Description Source Keywords
1MJJ 2.1 Å NON-ENZYME: IMMUNE HIGH RESOLUTION CRYSTAL STRUCTURE OF THE COMPLEX OF THE FAB FRAGMENT OF ESTEROLYTIC ANTIBODY MS6-12 AND A TRANSITION- S TATE ANALOG MUS MUSCULUS CATALYTIC ANTIBODY ESTER HYDROLYSIS ESTEROLYTIC FAB IMMUNOGLOBULIN IMMUNE SYSTEM
Ref.: HIGH-RESOLUTION CRYSTAL STRUCTURE OF THE FAB-FRAGMENTS OF A FAMILY OF MOUSE CATALYTIC ANTIBODIES WITH ESTERASE ACTIVITY J.MOL.BIOL. V. 332 423 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HAL A:1001;
H:1002;
Valid;
Valid;
none;
none;
Kd = 1.83 nM
476.459 C23 H29 N2 O7 P c1ccc...
SO4 A:2001;
B:2002;
B:2003;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1MJJ 2.1 Å NON-ENZYME: IMMUNE HIGH RESOLUTION CRYSTAL STRUCTURE OF THE COMPLEX OF THE FAB FRAGMENT OF ESTEROLYTIC ANTIBODY MS6-12 AND A TRANSITION- S TATE ANALOG MUS MUSCULUS CATALYTIC ANTIBODY ESTER HYDROLYSIS ESTEROLYTIC FAB IMMUNOGLOBULIN IMMUNE SYSTEM
Ref.: HIGH-RESOLUTION CRYSTAL STRUCTURE OF THE FAB-FRAGMENTS OF A FAMILY OF MOUSE CATALYTIC ANTIBODIES WITH ESTERASE ACTIVITY J.MOL.BIOL. V. 332 423 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 208 families.
1 1MJJ Kd = 1.83 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 62 families.
1 1QKZ - ALA ASN GLY GLY ALA SER GLY GLN VAL LYS n/a n/a
2 2HVK - TBA C16 H36 N CCCC[N+](C....
3 4MA7 - P2Z C17 H20 N2 S CN(C)CCCN1....
4 4UUJ - XA7 C24 H52 N CCCCCC[N+]....
5 2DWE - TBA C16 H36 N CCCC[N+](C....
6 1MJJ Kd = 1.83 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 3U7Y - FLC C6 H5 O7 C(C(=O)[O-....
2 1NC4 - DOF C23 H33 N5 O10 c1cc(ccc1C....
3 5DS8 - GLY 5CT GLY ALA n/a n/a
4 5DRN - 5CT C10 H23 N3 O3 C(CCNC[C@H....
5 3KDM Kd = 0.1 uM TES C19 H28 O2 C[C@]12CC[....
6 1NC2 - DOE C27 H41 N5 O10 S c1cc(ccc1C....
7 2HVK - TBA C16 H36 N CCCC[N+](C....
8 5DUB - GLY 5GG GLY ALA n/a n/a
9 5MES ic50 = 0.045 uM 7LT C44 H49 Cl2 N5 O4 CN1CCCN[C@....
10 6FS0 Kd = 0.00017 uM E4W C35 H34 Cl N5 O3 S2 Cc1c-2c(nn....
11 5BJZ - MAL C12 H22 O11 C([C@@H]1[....
12 3PGF - GLC GLC n/a n/a
13 1FE8 - NAG C8 H15 N O6 CC(=O)N[C@....
14 3LEV - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
15 1E4X Kd = 25 nM VAL VAL SER HIS PHE ASN ASP n/a n/a
16 4MA7 - P2Z C17 H20 N2 S CN(C)CCCN1....
17 4MA8 - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
18 4DVR - 0LY C17 H24 Br N3 O2 CC1(CC(CC(....
19 4UUJ - XA7 C24 H52 N CCCCCC[N+]....
20 2DWE - TBA C16 H36 N CCCC[N+](C....
21 1MJJ Kd = 1.83 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HAL; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HAL 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1MJJ; Ligand: HAL; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 1mjj.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 4GQP B40 38.3562
Pocket No.: 2; Query (leader) PDB : 1MJJ; Ligand: HAL; 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: 1mjj.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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