Receptor
PDB id Resolution Class Description Source Keywords
5IR4 1.48 Å EC: 1.13.11.- CRYSTAL STRUCTURE OF WILD-TYPE BACTERIAL LIPOXYGENASE FROM P AERUGINOSA PA-LOX WITH SPACE GROUP C2221 AT 1.48 A RESOLUTI PSEUDOMONAS AERUGINOSA NON-HEME IRON ENZYME PROTEIN-PHOSPHOLIPID COMPLEX OXIDOREDEICOSANOIDS INFECTIOUS DISEASES
Ref.: STRUCTURAL AND FUNCTIONAL BASIS OF PHOSPHOLIPID OXY ACTIVITY OF BACTERIAL LIPOXYGENASE FROM PSEUDOMONAS AERUGINOSA. BIOCHIM.BIOPHYS.ACTA V.1861 1681 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEG A:712;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
GOL A:704;
A:706;
A:708;
A:707;
A:709;
A:705;
A:703;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
FE2 A:701;
Part of Protein;
none;
submit data
55.845 Fe [Fe+2...
CL A:710;
Invalid;
none;
submit data
35.453 Cl [Cl-]
ZPE A:702;
Valid;
none;
submit data
687.927 C37 H70 N O8 P CCCCC...
MG A:711;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5IR4 1.48 Å EC: 1.13.11.- CRYSTAL STRUCTURE OF WILD-TYPE BACTERIAL LIPOXYGENASE FROM P AERUGINOSA PA-LOX WITH SPACE GROUP C2221 AT 1.48 A RESOLUTI PSEUDOMONAS AERUGINOSA NON-HEME IRON ENZYME PROTEIN-PHOSPHOLIPID COMPLEX OXIDOREDEICOSANOIDS INFECTIOUS DISEASES
Ref.: STRUCTURAL AND FUNCTIONAL BASIS OF PHOSPHOLIPID OXY ACTIVITY OF BACTERIAL LIPOXYGENASE FROM PSEUDOMONAS AERUGINOSA. BIOCHIM.BIOPHYS.ACTA V.1861 1681 2016
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5IR4 - ZPE C37 H70 N O8 P CCCCCCCCC=....
2 4G32 - ZPE C37 H70 N O8 P CCCCCCCCC=....
3 4G33 - ZPE C37 H70 N O8 P CCCCCCCCC=....
4 5IR5 - ZPE C37 H70 N O8 P CCCCCCCCC=....
5 5LC8 - ZPE C37 H70 N O8 P CCCCCCCCC=....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5IR4 - ZPE C37 H70 N O8 P CCCCCCCCC=....
2 4G32 - ZPE C37 H70 N O8 P CCCCCCCCC=....
3 4G33 - ZPE C37 H70 N O8 P CCCCCCCCC=....
4 5IR5 - ZPE C37 H70 N O8 P CCCCCCCCC=....
5 5LC8 - ZPE C37 H70 N O8 P CCCCCCCCC=....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5IR4 - ZPE C37 H70 N O8 P CCCCCCCCC=....
2 4G32 - ZPE C37 H70 N O8 P CCCCCCCCC=....
3 4G33 - ZPE C37 H70 N O8 P CCCCCCCCC=....
4 5IR5 - ZPE C37 H70 N O8 P CCCCCCCCC=....
5 5LC8 - ZPE C37 H70 N O8 P CCCCCCCCC=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ZPE; Similar ligands found: 94
No: Ligand ECFP6 Tc MDL keys Tc
1 ZPE 1 1
2 LOP 0.942857 1
3 6OU 0.942857 1
4 L9Q 0.942857 1
5 PEK 0.844156 1
6 GP7 0.822785 1
7 PTY 0.814286 0.980769
8 8PE 0.814286 0.980769
9 PEV 0.814286 0.980769
10 PEF 0.814286 0.980769
11 PEH 0.814286 0.980769
12 9PE 0.802817 0.980769
13 PCW 0.782051 0.79661
14 PGV 0.746835 0.830189
15 DR9 0.746835 0.830189
16 PGW 0.734177 0.830189
17 D3D 0.734177 0.830189
18 P50 0.728395 0.924528
19 OZ2 0.728395 0.830189
20 P6L 0.716049 0.830189
21 EPH 0.715909 1
22 D21 0.706667 0.792453
23 PSC 0.697674 0.79661
24 HGX 0.666667 0.779661
25 HGP 0.666667 0.779661
26 PC7 0.666667 0.779661
27 PX4 0.666667 0.779661
28 6PL 0.666667 0.779661
29 LIO 0.666667 0.779661
30 PLD 0.666667 0.779661
31 PEE 0.662338 0.962264
32 B7N 0.658824 0.711864
33 CD4 0.636364 0.807692
34 P5S 0.625 0.888889
35 PGT 0.620253 0.811321
36 XP5 0.620253 0.779661
37 LHG 0.620253 0.811321
38 PIE 0.613636 0.666667
39 P3A 0.613636 0.796296
40 POV 0.609195 0.728814
41 L9R 0.609195 0.728814
42 T7X 0.608696 0.711864
43 LPP 0.586667 0.773585
44 3PH 0.586667 0.773585
45 7PH 0.586667 0.773585
46 F57 0.586667 0.773585
47 6PH 0.586667 0.773585
48 PCK 0.58427 0.741935
49 7P9 0.578947 0.773585
50 PX8 0.578947 0.754717
51 PX2 0.578947 0.754717
52 CN3 0.576471 0.807692
53 HXG 0.575 0.779661
54 CN6 0.571429 0.807692
55 42H 0.569767 0.830508
56 PA8 0.565789 0.754717
57 PII 0.552941 0.694915
58 PGK 0.544444 0.767857
59 S12 0.54023 0.888889
60 PD7 0.539474 0.773585
61 NKP 0.5375 0.792453
62 PSF 0.536585 0.888889
63 3PE 0.535714 0.867925
64 PIZ 0.533333 0.694915
65 44G 0.530864 0.811321
66 CDL 0.53012 0.735849
67 DGG 0.526882 0.767857
68 DLP 0.526316 0.728814
69 8ND 0.525641 0.716981
70 M7U 0.52381 0.773585
71 PIF 0.522727 0.683333
72 IP9 0.522222 0.694915
73 PCF 0.505747 0.711864
74 PC1 0.505747 0.711864
75 MC3 0.505747 0.711864
76 PIO 0.505495 0.683333
77 52N 0.505495 0.683333
78 BQ9 0.5 0.615385
79 PDK 0.5 0.819672
80 44E 0.493506 0.773585
81 OLC 0.487179 0.603774
82 MVC 0.487179 0.603774
83 OLB 0.487179 0.603774
84 AGA 0.477273 0.777778
85 LAP 0.465116 0.813559
86 LP3 0.465116 0.813559
87 LPC 0.465116 0.813559
88 78N 0.455696 0.603774
89 78M 0.455696 0.603774
90 OPC 0.44898 0.783333
91 NKO 0.425 0.773585
92 NKN 0.425 0.773585
93 3XU 0.42 0.738462
94 CN5 0.411111 0.826923
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5IR4; Ligand: ZPE; 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: 5ir4.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
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