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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 209 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 175 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 149 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 with APoc: 47
This union binding pocket(no: 1) in the query (biounit: 4ofj.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1R6T TYM 1.05708
2 2Y4O DLL 1.12867
3 4UWJ MYA 1.4742
4 4UWJ 7L5 1.4742
5 1TLL FMN 1.47992
6 4A3U NCA 1.95531
7 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 2.08955
8 1T9D P25 2.11416
9 1T9D 1MM 2.11416
10 1T9D FAD 2.11416
11 1T9D PYD 2.11416
12 5WKC AUJ 2.11416
13 1QRP HH0 2.14724
14 2C1X UDP 2.19298
15 4Z7X 3CX 2.52101
16 4KQR VPP 2.74841
17 2YI0 YI0 3.05677
18 5VKM GAL SIA 3.08642
19 4R0M FA5 3.11042
20 2YNE NHW 3.64583
21 2YNE YNE 3.64583
22 1E6E FAD 5
23 5HI5 63Q 5.30303
24 3A5Y KAA 5.50725
25 4Z5W TYS ILE TYS THR GLN 5.70825
26 3A5Z KAA 5.79268
27 3E9I XAH 6.76533
28 2B4Q NAP 6.88406
29 1PVC ILE SER GLU VAL 7.35294
30 4D57 ARG AMP 7.39958
31 4NRT 2NG 7.39958
32 3D78 NBB 7.56302
33 1EP2 FAD 7.71704
34 1USF NAP 7.86517
35 5MU6 MYA 8.18414
36 5MU6 KFK 8.18414
37 2J62 GSZ 8.24524
38 1L5Y BEF 8.3871
39 5G5G MCN 8.45666
40 5CC2 CKA 11.3208
41 4YBN FAD 12.5
42 2WBV SIA 15.3439
43 2O1C PPV 16.6667
44 2GTE VA 21.7742
45 4RHS SIA SIA GAL 23.7705
46 5WHT SIA 23.913
47 5WHT SIA GAL 23.913
Pocket No.: 2; Query (leader) PDB : 4OFJ; Ligand: HIS; 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: 4ofj.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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