Receptor
PDB id Resolution Class Description Source Keywords
3DP8 2.5 Å EC: 3.6.3.24 STRUCTURAL CHARACTERIZATION OF A PUTATIVE ENDOGENOUS METAL C THE PERIPLASMIC NICKEL TRANSPORTER NIKA (NICKEL BUTANE-1,2,T RICARBOXYLATE FORM) ESCHERICHIA COLI NICKEL NICKELLOPHORE BUTANE-1 2 4-TRICARBOXYLATE TRANSPMETAL TRANSPORT
Ref.: STRUCTURAL CHARACTERIZATION OF A PUTATIVE ENDOGENOU CHELATOR IN THE PERIPLASMIC NICKEL TRANSPORTER NIKA BIOCHEMISTRY V. 47 9937 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:504;
A:505;
A:506;
A:507;
B:504;
B:505;
B:506;
B:507;
C:504;
C:505;
C:506;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
CL A:509;
A:510;
B:508;
B:509;
B:510;
C:507;
C:508;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
GOL A:512;
A:513;
A:514;
A:515;
B:512;
B:513;
B:514;
B:515;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
HCT A:511;
B:511;
C:509;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
190.151 C7 H10 O6 C(CC(...
NI A:503;
B:503;
C:503;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
58.693 Ni [Ni+2...
SO4 A:508;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
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 (3)
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 4I8C - HIS C6 H10 N3 O2 c1c([nH+]c....
70% Homology Family (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 4I8C - HIS C6 H10 N3 O2 c1c([nH+]c....
4 4OES - EDT C10 H16 N2 O8 C(CN(CC(=O....
50% Homology Family (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 4I8C - HIS C6 H10 N3 O2 c1c([nH+]c....
4 4OES - EDT C10 H16 N2 O8 C(CN(CC(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HCT; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 HCT 1 1
2 TRC 0.518519 0.833333
3 PAY 0.425 0.772727
4 PRU 0.425 0.772727
5 S2G 0.40625 0.8
6 2HG 0.40625 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ZLQ; Ligand: EDT; Similar sites found: 1
This union binding pocket(no: 1) in the query (biounit: 1zlq.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3JQQ FAD 0.04894 0.40937 6.32911
Pocket No.: 2; Query (leader) PDB : 1ZLQ; Ligand: EDT; Similar sites found: 3
This union binding pocket(no: 2) in the query (biounit: 1zlq.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1V08 NTZ 0.01779 0.40627 2.78884
2 3CMJ SRT 0.01197 0.40153 3.87097
3 2CET PGI 0.02567 0.40781 4.05983
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