Receptor
PDB id Resolution Class Description Source Keywords
5IR4 1.48 Å EC: 1.13.11.12 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: 1.13.11.12 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 (2D)
Ligand no: 1; Ligand: ZPE; Similar ligands found: 101
No: Ligand ECFP6 Tc MDL keys Tc
1 ZPE 1 1
2 RXY 0.957143 1
3 LOP 0.942857 1
4 6OU 0.942857 1
5 L9Q 0.942857 1
6 PEK 0.844156 1
7 GP7 0.822785 1
8 PEV 0.814286 0.980769
9 8PE 0.814286 0.980769
10 PEF 0.814286 0.980769
11 PTY 0.814286 0.980769
12 3PE 0.814286 0.980769
13 PEH 0.814286 0.980769
14 9PE 0.802817 0.980769
15 PCW 0.782051 0.79661
16 DR9 0.746835 0.830189
17 PGV 0.746835 0.830189
18 D3D 0.734177 0.830189
19 PGW 0.734177 0.830189
20 OZ2 0.728395 0.830189
21 P50 0.728395 0.924528
22 P6L 0.716049 0.830189
23 EPH 0.715909 1
24 D21 0.706667 0.792453
25 PSC 0.697674 0.79661
26 PLD 0.666667 0.779661
27 LIO 0.666667 0.779661
28 PX4 0.666667 0.779661
29 HGX 0.666667 0.779661
30 HGP 0.666667 0.779661
31 6PL 0.666667 0.779661
32 PC7 0.666667 0.779661
33 PEE 0.662338 0.962264
34 B7N 0.658824 0.711864
35 CD4 0.636364 0.807692
36 P5S 0.625 0.888889
37 XP5 0.620253 0.779661
38 LHG 0.620253 0.811321
39 PGT 0.620253 0.811321
40 P3A 0.613636 0.796296
41 PIE 0.613636 0.666667
42 8SP 0.6125 0.888889
43 POV 0.609195 0.728814
44 L9R 0.609195 0.728814
45 LBN 0.609195 0.728814
46 T7X 0.608696 0.711864
47 6PH 0.586667 0.773585
48 LPP 0.586667 0.773585
49 F57 0.586667 0.773585
50 7PH 0.586667 0.773585
51 3PH 0.586667 0.773585
52 PCK 0.58427 0.741935
53 PX2 0.578947 0.754717
54 PX8 0.578947 0.754717
55 7P9 0.578947 0.773585
56 LPX 0.576923 0.961538
57 CN3 0.576471 0.807692
58 HXG 0.575 0.779661
59 CN6 0.571429 0.807692
60 42H 0.569767 0.830508
61 PA8 0.565789 0.754717
62 PII 0.552941 0.694915
63 PGK 0.544444 0.767857
64 S12 0.54023 0.888889
65 PD7 0.539474 0.773585
66 NKP 0.5375 0.792453
67 PSF 0.536585 0.888889
68 PIZ 0.533333 0.694915
69 44G 0.530864 0.811321
70 CDL 0.53012 0.735849
71 DGG 0.526882 0.767857
72 DLP 0.526316 0.728814
73 8ND 0.525641 0.716981
74 M7U 0.52381 0.773585
75 PIF 0.522727 0.683333
76 IP9 0.522222 0.694915
77 PG8 0.505882 0.777778
78 PCF 0.505747 0.711864
79 PC1 0.505747 0.711864
80 MC3 0.505747 0.711864
81 PIO 0.505495 0.683333
82 52N 0.505495 0.683333
83 PDK 0.5 0.819672
84 BQ9 0.5 0.615385
85 44E 0.493506 0.773585
86 MVC 0.487179 0.603774
87 OLC 0.487179 0.603774
88 OLB 0.487179 0.603774
89 AGA 0.477273 0.777778
90 K6G 0.465116 0.813559
91 LP3 0.465116 0.813559
92 LAP 0.465116 0.813559
93 LPC 0.465116 0.813559
94 78N 0.455696 0.603774
95 78M 0.455696 0.603774
96 OPC 0.44898 0.783333
97 1WV 0.443038 0.603774
98 NKN 0.425 0.773585
99 NKO 0.425 0.773585
100 3XU 0.42 0.738462
101 CN5 0.411111 0.826923
Similar Ligands (3D)
Ligand no: 1; Ligand: ZPE; 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 : 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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