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Receptor
PDB id Resolution Class Description Source Keywords
4WX0 1.7 Å NON-ENZYME: OTHER UNDA COMPLEXED WITH BETA-HYDROXYDODECANOIC ACID PSEUDOMONAS PROTEGENS PF-5 NON-HEME IRON DEPENDENT DESATURASE/DECARBOXYLASE 1-UNDECENEBIOSYNTHESIS ALIPHATIC MEDIUM-CHAIN 1-ALKENE BIOSYNTHESISMETALLOENZYME OXIDOREDUCTASE
Ref.: MICROBIAL BIOSYNTHESIS OF MEDIUM-CHAIN 1-ALKENES BY NONHEME IRON OXIDASE. PROC.NATL.ACAD.SCI.USA V. 111 18237 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:305;
A:304;
B:307;
B:304;
A:307;
B:305;
A:306;
B:306;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
FE A:301;
B:301;
Part of Protein;
Part of Protein;
none;
none;
submit data
55.845 Fe [Fe+3...
HXD B:302;
A:302;
Valid;
Valid;
none;
none;
submit data
216.317 C12 H24 O3 CCCCC...
PER A:303;
B:303;
Invalid;
Invalid;
none;
none;
submit data
31.999 O2 [O-][...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WX0 1.7 Å NON-ENZYME: OTHER UNDA COMPLEXED WITH BETA-HYDROXYDODECANOIC ACID PSEUDOMONAS PROTEGENS PF-5 NON-HEME IRON DEPENDENT DESATURASE/DECARBOXYLASE 1-UNDECENEBIOSYNTHESIS ALIPHATIC MEDIUM-CHAIN 1-ALKENE BIOSYNTHESISMETALLOENZYME OXIDOREDUCTASE
Ref.: MICROBIAL BIOSYNTHESIS OF MEDIUM-CHAIN 1-ALKENES BY NONHEME IRON OXIDASE. PROC.NATL.ACAD.SCI.USA V. 111 18237 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4WWZ - 3X1 C12 H22 O2 CCCCCCCCC/....
2 4WX0 - HXD C12 H24 O3 CCCCCCCCC[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4WWZ - 3X1 C12 H22 O2 CCCCCCCCC/....
2 4WX0 - HXD C12 H24 O3 CCCCCCCCC[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4WWZ - 3X1 C12 H22 O2 CCCCCCCCC/....
2 4WX0 - HXD C12 H24 O3 CCCCCCCCC[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HXD; Similar ligands found: 20
No: Ligand ECFP6 Tc MDL keys Tc
1 HXD 1 1
2 FTT 1 1
3 5UF 0.967742 1
4 EW8 0.459459 0.807692
5 F15 0.459459 0.807692
6 PLM 0.459459 0.807692
7 TDA 0.459459 0.807692
8 DAO 0.459459 0.807692
9 KNA 0.459459 0.807692
10 DKA 0.459459 0.807692
11 MYR 0.459459 0.807692
12 DCR 0.459459 0.807692
13 11A 0.459459 0.807692
14 STE 0.459459 0.807692
15 F23 0.459459 0.807692
16 X90 0.459459 0.807692
17 HOC 0.45 0.821429
18 OCA 0.432432 0.807692
19 SHV 0.405405 0.769231
20 RCL 0.4 0.888889
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WX0; Ligand: HXD; Similar sites found with APoc: 64
This union binding pocket(no: 1) in the query (biounit: 4wx0.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4XQM MAN None
2 2PR5 FMN None
3 2I0G I0G 1.16732
4 5J6D 6H5 1.52091
5 1U3R 338 1.65975
6 4POJ 2VP 2.1645
7 4M8E 29V 2.1645
8 4MRP GSH 2.28137
9 2QZO KN1 2.32558
10 4MGA 27L 2.35294
11 4MG7 27H 2.35294
12 4TUZ 36J 2.35294
13 4MGB XDH 2.35294
14 4MG8 27J 2.35294
15 5AAV GW5 2.38095
16 4TV1 36M 2.39044
17 3UU7 2OH 2.39044
18 2QE4 JJ3 2.41935
19 2B9W FAD 2.59434
20 3HYW DCQ 2.6616
21 1TO9 HMH 2.69231
22 6GBV FMN 2.73973
23 4UBS DIF 3.42205
24 2CIX CEJ 3.42205
25 1ZDT PEF 3.42205
26 1ZDU P3A 3.67347
27 5FQK 6NT 3.80228
28 4KRG OPE 3.80228
29 2Q6B HR2 3.80228
30 4OIV XX9 4.42478
31 6CB2 OLC 4.56274
32 6BMM OLB 5.11945
33 3K7M FAD 5.32319
34 5YXC CIT 5.55556
35 1XVB BHL 5.88235
36 5K53 STE 6.10687
37 2QCX PF1 6.46388
38 3LN0 52B 6.46388
39 1ZUA NAP 7.22433
40 1ZUA TOL 7.22433
41 1RTW MP5 8.18182
42 4RC8 STE 8.55856
43 4URX FK1 8.64865
44 5JZI LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL 9
45 3KMZ EQO 9.5057
46 6D5M FW4 9.58084
47 6D59 FVJ 9.58084
48 6D5H FV7 9.58084
49 6D5G FVD 9.58084
50 6D55 FWA 9.58084
51 6D56 FVM 9.58084
52 6D5V FVY 9.58084
53 6BVJ EAS 9.58084
54 6BVK EAV 9.58084
55 6BVL EBY 9.58084
56 6BVI EC4 9.58084
57 1W55 GPP 10.6464
58 3KFC 61X 11.8577
59 3RMK BML 13.253
60 4DYG MES 14.3443
61 4M5P MLA 15.2091
62 3MBG FAD 16.5468
63 5U9J GER 17.1598
64 6F6E PLM 22.4335
Pocket No.: 2; Query (leader) PDB : 4WX0; Ligand: HXD; 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: 4wx0.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4WX0; Ligand: HXD; Similar sites found with APoc: 11
This union binding pocket(no: 3) in the query (biounit: 4wx0.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4DK7 0KS 1.61943
2 1TV5 N8E 2.28137
3 3UXL CFI 3.42205
4 3V1S 0LH 3.80228
5 5B0I BOG 4.94297
6 3SCM LGN 6.06061
7 4WO4 JLS 9
8 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 9
9 6D5J FV4 9.58084
10 6D5E FVG 9.58084
11 6BVM EBV 9.58084
Pocket No.: 4; Query (leader) PDB : 4WX0; Ligand: HXD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4wx0.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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