Receptor
PDB id Resolution Class Description Source Keywords
4OFJ 1.7 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF NIKA FROM STAPHYLOCOCCUS AUREUS IN COMP NI(L-HIS)2 STAPHYLOCOCCUS AUREUS EXTRACYTOPLASMIC NICKEL IMPORT METAL TRANSPORT ABC-TYPE IEXTRACYTOPLASMIC NICKEL-BINDING PROTEIN TRANSPORT PROTEIN
Ref.: NOVEL INSIGHTS INTO NICKEL IMPORT IN STAPHYLOCOCCUS THE POSITIVE ROLE OF FREE HISTIDINE AND STRUCTURAL CHARACTERIZATION OF A NEW THIAZOLIDINE-TYPE NICKEL METALLOMICS V. 7 613 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:516;
A:520;
A:512;
A:513;
A:507;
A:505;
A:506;
A:518;
A:521;
A:509;
A:510;
A:514;
A:508;
A:519;
A:517;
A:511;
A:515;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
HIS A:502;
A:503;
Valid;
Valid;
none;
none;
submit data
156.162 C6 H10 N3 O2 c1c([...
NI A:501;
Invalid;
none;
submit data
58.693 Ni [Ni+2...
EPE A:504;
Invalid;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4OFJ 1.7 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF NIKA FROM STAPHYLOCOCCUS AUREUS IN COMP NI(L-HIS)2 STAPHYLOCOCCUS AUREUS EXTRACYTOPLASMIC NICKEL IMPORT METAL TRANSPORT ABC-TYPE IEXTRACYTOPLASMIC NICKEL-BINDING PROTEIN TRANSPORT PROTEIN
Ref.: NOVEL INSIGHTS INTO NICKEL IMPORT IN STAPHYLOCOCCUS THE POSITIVE ROLE OF FREE HISTIDINE AND STRUCTURAL CHARACTERIZATION OF A NEW THIAZOLIDINE-TYPE NICKEL METALLOMICS V. 7 613 2015
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 4XKN - HIS C6 H10 N3 O2 c1c([nH+]c....
2 4OFJ - HIS C6 H10 N3 O2 c1c([nH+]c....
3 4XKR - HIS C6 H10 N3 O2 c1c([nH+]c....
4 4XKP - HIS C6 H10 N3 O2 c1c([nH+]c....
5 4XKQ - 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 166 families.
1 4XKN - HIS C6 H10 N3 O2 c1c([nH+]c....
2 4OFJ - HIS C6 H10 N3 O2 c1c([nH+]c....
3 4XKR - HIS C6 H10 N3 O2 c1c([nH+]c....
4 4XKP - HIS C6 H10 N3 O2 c1c([nH+]c....
5 4XKQ - HIS C6 H10 N3 O2 c1c([nH+]c....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 141 families.
1 4XKN - HIS C6 H10 N3 O2 c1c([nH+]c....
2 4OFJ - HIS C6 H10 N3 O2 c1c([nH+]c....
3 4XKR - HIS C6 H10 N3 O2 c1c([nH+]c....
4 4XKP - HIS C6 H10 N3 O2 c1c([nH+]c....
5 4XKQ - HIS C6 H10 N3 O2 c1c([nH+]c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HIS; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 HIS 1 1
2 DHI 1 1
3 HSO 0.52381 0.846154
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4OFJ; Ligand: HIS; Similar sites found: 18
This union binding pocket(no: 1) in the query (biounit: 4ofj.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Y4O DLL 0.006776 0.43163 1.12867
2 4UWJ 7L5 0.04064 0.42383 1.4742
3 4UWJ MYA 0.04064 0.42383 1.4742
4 2C1X UDP 0.03305 0.41082 2.19298
5 4KQR VPP 0.01602 0.40606 2.74841
6 4R0M FA5 0.02275 0.40914 3.11042
7 2YNE NHW 0.03701 0.43449 3.64583
8 2YNE YNE 0.03701 0.43449 3.64583
9 1E6E FAD 0.04947 0.4014 5
10 3A5Y KAA 0.022 0.40713 5.50725
11 4Z5W TYS ILE TYS THR GLN 0.02908 0.40229 5.70825
12 3E9I XAH 0.01878 0.41604 6.76533
13 2B4Q NAP 0.03937 0.40042 6.88406
14 1PVC ILE SER GLU VAL 0.01024 0.42169 7.35294
15 5G5G MCN 0.03928 0.4068 8.45666
16 5K7K 6RJ 0.01946 0.41128 10.5708
17 2WBV SIA 0.009062 0.41182 15.3439
18 4RHS SIA SIA GAL 0.01519 0.41444 23.7705
Pocket No.: 2; Query (leader) PDB : 4OFJ; Ligand: HIS; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4ofj.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback