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: 82
No: Ligand ECFP6 Tc MDL keys Tc
1 ZPE 1 1
2 L9Q 0.942857 1
3 LOP 0.942857 1
4 PEK 0.844156 1
5 GP7 0.822785 1
6 PEH 0.814286 0.980769
7 PEV 0.814286 0.980769
8 PTY 0.814286 0.980769
9 PEF 0.814286 0.980769
10 8PE 0.814286 0.980769
11 9PE 0.802817 0.980769
12 PCW 0.782051 0.79661
13 PGV 0.746835 0.830189
14 DR9 0.746835 0.830189
15 PGW 0.734177 0.830189
16 OZ2 0.728395 0.830189
17 P6L 0.716049 0.830189
18 EPH 0.715909 1
19 PSC 0.697674 0.79661
20 6PL 0.666667 0.779661
21 HGP 0.666667 0.779661
22 HGX 0.666667 0.779661
23 PC7 0.666667 0.779661
24 PLD 0.666667 0.779661
25 LIO 0.666667 0.779661
26 PEE 0.662338 0.962264
27 B7N 0.658824 0.711864
28 CD4 0.636364 0.807692
29 P5S 0.625 0.888889
30 LHG 0.620253 0.811321
31 PGT 0.620253 0.811321
32 XP5 0.620253 0.779661
33 P3A 0.613636 0.796296
34 PIE 0.613636 0.666667
35 L9R 0.609195 0.728814
36 T7X 0.608696 0.711864
37 6PH 0.586667 0.773585
38 LPP 0.586667 0.773585
39 7PH 0.586667 0.773585
40 3PH 0.586667 0.773585
41 PCK 0.58427 0.741935
42 7P9 0.578947 0.773585
43 PX2 0.578947 0.754717
44 CN3 0.576471 0.807692
45 CN6 0.571429 0.807692
46 42H 0.569767 0.830508
47 PII 0.552941 0.694915
48 PGK 0.544444 0.767857
49 S12 0.54023 0.888889
50 PD7 0.539474 0.773585
51 NKP 0.5375 0.792453
52 PSF 0.536585 0.888889
53 3PE 0.535714 0.867925
54 PIZ 0.533333 0.694915
55 44G 0.530864 0.811321
56 CDL 0.53012 0.735849
57 DGG 0.526882 0.767857
58 DLP 0.526316 0.728814
59 8ND 0.525641 0.716981
60 M7U 0.52381 0.773585
61 PIF 0.522727 0.683333
62 IP9 0.522222 0.694915
63 MC3 0.505747 0.711864
64 PCF 0.505747 0.711864
65 PC1 0.505747 0.711864
66 52N 0.505495 0.683333
67 PIO 0.505495 0.683333
68 PDK 0.5 0.819672
69 44E 0.493506 0.773585
70 OLC 0.487179 0.603774
71 MVC 0.487179 0.603774
72 OLB 0.487179 0.603774
73 AGA 0.477273 0.777778
74 LAP 0.465116 0.813559
75 LPC 0.465116 0.813559
76 LP3 0.465116 0.813559
77 78N 0.455696 0.603774
78 78M 0.455696 0.603774
79 OPC 0.44898 0.783333
80 NKN 0.425 0.773585
81 3XU 0.42 0.738462
82 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: 153
This union binding pocket(no: 1) in the query (biounit: 5ir4.bio1) has 42 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1L0I PSR 0.02509 0.43076 None
2 3SDV 911 0.02707 0.40931 0.872093
3 3HP9 CF1 0.0118 0.44066 1.45228
4 2HHP FLC 0.003864 0.48345 1.50943
5 3HYW DCQ 0.04682 0.40962 1.86047
6 4L77 CNL 0.03051 0.41729 2.01005
7 5M0T AKG 0.03617 0.41552 2.04082
8 3SP6 IL2 0.01007 0.4205 2.10526
9 4MRP GSH 0.04821 0.40525 2.11726
10 3W54 RNB 0.01809 0.41155 2.43161
11 5AHS SIN 0.04156 0.41096 2.49377
12 4GCZ FMN 0.01102 0.41866 2.5974
13 5CX6 CDP 0.04483 0.41344 2.61628
14 2GPT TLA 0.03301 0.4205 2.67686
15 1GEG GLC 0.004701 0.44208 2.73438
16 3I59 N6R 0.01331 0.41479 2.81124
17 4O1Z MXM 0.01612 0.40507 2.81195
18 5CX8 TG6 0.03586 0.41811 2.9106
19 1O6U PLM 0.03918 0.40117 2.97767
20 1G2N EPH 0.01509 0.40103 3.0303
21 1K7L 544 0.009044 0.40808 3.125
22 4WH9 3M8 0.04159 0.40063 3.27869
23 2NPA MMB 0.008266 0.41825 3.33333
24 3FEI CTM 0.01242 0.40473 3.37079
25 2PRG BRL 0.01847 0.41111 3.40909
26 1MRH FMC 0.009207 0.45005 3.42205
27 3R9V DXC 0.03857 0.41798 3.4965
28 3GQT UFO 0.01874 0.42094 3.50877
29 4EIL FOL 0.03847 0.40157 3.53357
30 2ZJ5 ADP 0.03434 0.41951 3.63372
31 5F5R ANP 0.01118 0.4408 3.78151
32 5C3R HMU 0.02901 0.40462 3.79009
33 5C3R AKG 0.02901 0.40462 3.79009
34 5FUS DAO 0.0467 0.4004 3.83275
35 2WH8 II2 0.02931 0.41091 3.87409
36 4WUJ FMN 0.01112 0.41847 4.08163
37 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.001461 0.48813 4.09836
38 3IX9 MTX 0.02571 0.40416 4.21053
39 3TDC 0EU 0.04449 0.40326 4.21512
40 1YP0 PEF 0.0165 0.40191 4.36047
41 3SQP 3J8 0.01689 0.4371 4.60251
42 3T50 FMN 0.02355 0.40306 4.6875
43 4LWU 20U 0.00487 0.44672 4.70588
44 1XVB 3BR 0.01272 0.43356 4.70588
45 1D1G MTX 0.04092 0.40339 4.7619
46 1NE7 16G 0.03544 0.41768 4.84429
47 5K52 OCD 0.00971 0.41507 4.90566
48 2VWA PTY 0.007975 0.46061 4.9505
49 5K53 STE 0.01216 0.41358 4.96183
50 4V3I ASP LEU THR ARG PRO 0.001396 0.49609 5.05837
51 5UGW GSH 0.004794 0.41733 5.14286
52 3GWZ SAH 0.03762 0.40206 5.14905
53 2JHP GUN 0.03365 0.42489 5.2795
54 2Z6C FMN 0.01012 0.4204 5.42636
55 1XMY ROL 0.00864 0.44681 5.52764
56 1XMU ROF 0.01816 0.41806 5.52764
57 1NHZ 486 0.005337 0.43009 5.71429
58 4R38 RBF 0.01266 0.41277 5.71429
59 5HCN DAO 0.0269 0.42435 5.74713
60 2GBB CIT 0.03911 0.41143 5.76923
61 2QJY UQ2 0.03213 0.42199 5.88235
62 3SHZ 5CO 0.0404 0.40706 6.05187
63 1M2Z BOG 0.003194 0.49816 6.22568
64 1N8V BDD 0.0306 0.40994 6.25
65 5LX9 OLB 0.01339 0.42472 6.33803
66 1FK5 OLA 0.01786 0.40037 6.45161
67 5MOB A8S 0.02169 0.42137 6.46552
68 1LQY BB2 0.02337 0.40617 6.52174
69 5CHR 4NC 0.006181 0.46195 6.56934
70 5UC9 MYR 0.03623 0.40614 6.63717
71 4XNV BUR 0.01793 0.44121 6.65083
72 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.04794 0.4031 6.66667
73 5IKR ID8 0.02704 0.41272 6.71506
74 3KU0 ADE 0.04899 0.40814 6.77291
75 1Q1Y BB2 0.02824 0.40839 6.80628
76 3B6C SDN 0.009396 0.44956 6.83761
77 4Z9D NAD 0.0256 0.40134 6.85714
78 1XZ3 ICF 0.004286 0.44973 6.89655
79 4RW3 PLM 0.01558 0.40481 6.95364
80 1ZDT PEF 0.00763 0.41125 7.05394
81 5MWE TCE 0.01461 0.439 7.14286
82 1I0B PEL 0.02419 0.41766 7.22892
83 5XNA SHV 0.01163 0.44646 7.24638
84 5F74 AMP 0.01907 0.43262 7.31707
85 5KLU 6UZ 0.03063 0.42121 7.54717
86 2ALG HP6 0.01092 0.41276 7.6087
87 2ALG DAO 0.01092 0.41276 7.6087
88 4YMU ARG 0.03834 0.41715 7.72727
89 1YUC EPH 0.009847 0.40147 7.84314
90 3KO0 TFP 0.02425 0.41838 7.92079
91 3RET PYR 0.03893 0.40131 7.92079
92 3RET SAL 0.03893 0.40131 7.92079
93 2XEM SSV 0.03961 0.40752 8
94 5U83 ZN8 0.02888 0.42263 8.01887
95 2OKL BB2 0.02301 0.40649 8.10811
96 4MGA 27L 0.01343 0.44861 8.23529
97 4MG9 27K 0.0187 0.43309 8.23529
98 4TUZ 36J 0.0116 0.43164 8.23529
99 4MG8 27J 0.01855 0.4176 8.23529
100 4MGD 27N 0.019 0.41707 8.23529
101 4MGB XDH 0.02398 0.40562 8.23529
102 4HBM 0Y7 0.009418 0.4287 8.33333
103 2PR5 FMN 0.007828 0.42566 8.33333
104 1OW4 2AN 0.01887 0.42455 8.52713
105 4I90 CHT 0.003211 0.47979 8.58086
106 1LNX URI 0.02235 0.43212 8.64198
107 3IA4 MTX 0.01555 0.4251 8.64198
108 4EJ1 FOL 0.01466 0.41926 8.95522
109 4YSX E23 0.005792 0.46111 8.97436
110 3FAL REA 0.0359 0.4031 9.09091
111 1ID0 ANP 0.01832 0.42144 9.21053
112 2Z6D FMN 0.01262 0.41588 9.23077
113 4NB5 2JT 0.02196 0.4045 9.35672
114 1PU7 39A 0.01148 0.42698 9.63303
115 5DKK FMN 0.01716 0.40958 9.65517
116 4UCC ZKW 0.01466 0.43282 9.87124
117 3TL1 JRO 0.02576 0.42538 10.0629
118 4OAS 2SW 0.01596 0.42087 10.4167
119 3OGN 3OG 0.02162 0.4078 10.4839
120 1U3R 338 0.02412 0.4055 10.7884
121 5C9J DAO 0.01835 0.42519 11.1111
122 3DFR MTX 0.01848 0.42124 11.1111
123 5DXE EST 0.03206 0.40559 11.1111
124 5DX3 EST 0.04537 0.40105 11.1111
125 5D8U 0N8 0.01978 0.42348 11.1675
126 2QZO KN1 0.01295 0.41536 11.2403
127 3KP6 SAL 0.002453 0.4786 11.2583
128 3L1N PLM 0.005178 0.46378 11.3402
129 1QCI ADE 0.04336 0.40542 11.4504
130 2CB8 MYA 0.01644 0.43792 11.4943
131 4TV1 36M 0.02391 0.42718 11.5538
132 3UUA 0CZ 0.0197 0.42357 11.5538
133 3UUD EST 0.0289 0.40788 11.5538
134 2W3L DRO 0.03555 0.41907 11.8056
135 3AQT RCO 0.009787 0.45226 11.8367
136 5V4R MGT 0.04379 0.41243 12.3457
137 4WQ2 3SU 0.01065 0.42263 12.7168
138 2BYC FMN 0.03573 0.4032 13.1387
139 3G4Q MCH 0.01449 0.42667 13.6986
140 4O4Z N2O 0.02981 0.42784 14.2857
141 3N7S 3N7 0.0188 0.43889 14.5833
142 1N9L FMN 0.01385 0.41397 14.6789
143 1DTL BEP 0.01831 0.42146 14.9068
144 5LWY OLB 0.01236 0.42645 15.126
145 5N8V KZZ 0.02296 0.42398 15.942
146 4OAR 2S0 0.002536 0.44499 17.0543
147 3CXH SMA 0.007233 0.40703 18.4615
148 5OCA 9QZ 0.003717 0.48589 23.8095
149 2IDO TMP 0.03864 0.41728 26.506
150 4I67 G G G RPC 0.02167 0.42139 27.5862
151 1JNQ EGT 0.000003634 0.58863 32.5581
152 4QWT ACD 0.000001483 0.44558 35.3198
153 3RDE OYP 0.00000009629 0.63405 38.918
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