Receptor
PDB id Resolution Class Description Source Keywords
7A0C 1.9 Å EC: 3.6.3.24 X-RAY STRUCTURE OF NIKA FROM ESCHERICHIA COLI IN COMPLEX WIT ME2-BPMCN ESCHERICHIA COLI (STRAIN K12) ARTIFICIAL METALLOENZYME CROSS-LINKED ENZYME CRYSTAL SULFOMETAL BINDING PROTEIN
Ref.: A SELECTIVE SULFIDE OXIDATION CATALYZED BY HETEROGE ARTIFICIAL METALLOENZYMES IRON@NIKA. CHEMISTRY V. 26 16633 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:603;
A:610;
A:604;
A:605;
A:609;
A:608;
A:611;
A:606;
A:607;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
MG B:608;
B:610;
B:607;
B:609;
A:617;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
 submit data
24.305 Mg [Mg+2...
GOL A:612;
A:614;
B:606;
B:603;
A:616;
B:604;
B:605;
A:615;
A:613;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
FE A:601;
B:602;
 Invalid;
Invalid;
 none;
none;
 submit data
55.845 Fe [Fe+3...
QTT B:601;
A:602;
 Valid;
Valid;
 none;
none;
 submit data
396.526 C23 H32 N4 O2 Cc1cc...
CL B:611;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ZLQ 1.8 Å EC: 3.6.3.24 CRYSTALLOGRAPHIC AND SPECTROSCOPIC EVIDENCE FOR HIGH AFFINIT OF FE EDTA (H2O)- TO THE PERIPLASMIC NICKEL TRANSPORTER NIK ESCHERICHIA COLI NICKEL EDTA TRANSPORT BACTERIA HYDROLASE
Ref.: CRYSTALLOGRAPHIC AND SPECTROSCOPIC EVIDENCE FOR HIG AFFINITY BINDING OF FEEDTA(H(2)O)(-) TO THE PERIPLA NICKEL TRANSPORTER NIKA J.AM.CHEM.SOC. V. 127 10075 2005
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1ZLQ - EDT C10 H16 N2 O8 C(CN(CC(=O....
2 3DP8 - HCT C7 H10 O6 C(CC(=O)O)....
3 7A0C - QTT C23 H32 N4 O2 Cc1cccc(n1....
4 4I8C - HIS C6 H10 N3 O2 c1c([nH+]c....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1ZLQ - EDT C10 H16 N2 O8 C(CN(CC(=O....
2 3DP8 - HCT C7 H10 O6 C(CC(=O)O)....
3 7A0C - QTT C23 H32 N4 O2 Cc1cccc(n1....
4 4I8C - HIS C6 H10 N3 O2 c1c([nH+]c....
5 4OES - EDT C10 H16 N2 O8 C(CN(CC(=O....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 165 families.
1 1ZLQ - EDT C10 H16 N2 O8 C(CN(CC(=O....
2 3DP8 - HCT C7 H10 O6 C(CC(=O)O)....
3 7A0C - QTT C23 H32 N4 O2 Cc1cccc(n1....
4 4I8C - HIS C6 H10 N3 O2 c1c([nH+]c....
5 5YHG Kd = 952.3 nM 8UX C13 H20 N4 O6 C[C@@H](C(....
6 5YHE Kd = 203.3 nM 8UX C13 H20 N4 O6 C[C@@H](C(....
7 5YH8 Kd = 167.8 nM 8UX C13 H20 N4 O6 C[C@@H](C(....
8 4OES - EDT C10 H16 N2 O8 C(CN(CC(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: QTT; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 QTT 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: QTT; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ZLQ; Ligand: EDT; 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: 1zlq.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1ZLQ; Ligand: EDT; 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: 1zlq.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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