Receptor
PDB id Resolution Class Description Source Keywords
5U0L 2.29 Å EC: 1.2.1.71 X-RAY CRYSTAL STRUCTURE OF FATTY ALDEHYDE DEHYDROGENASE ENZY MARINOBACTER AQUAEOLEI VT8 COMPLEXED WITH A SUBSTRATE MARINOBACTER HYDROCARBONOCLASTICUS (ST700491 / DSM 11845 / VT8) DEHYDROGENASE OXIDOREDUCTASE
Ref.: FIVE FATTY ALDEHYDE DEHYDROGENASE ENZYMES FROM MARI AND ACINETOBACTER SPP. AND STRUCTURAL INSIGHTS INTO ALDEHYDE BINDING POCKET. APPL. ENVIRON. MICROBIOL. V. 83 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:505;
A:503;
A:504;
A:502;
A:509;
A:508;
A:506;
A:501;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
PO4 B:504;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
MPD B:502;
B:501;
Invalid;
Invalid;
none;
none;
submit data
118.174 C6 H14 O2 C[C@@...
CL B:503;
Invalid;
none;
submit data
35.453 Cl [Cl-]
8YP A:507;
Valid;
Atoms found LESS than expected: % Diff = 0.273;
submit data
156.265 C10 H20 O CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5U0L 2.29 Å EC: 1.2.1.71 X-RAY CRYSTAL STRUCTURE OF FATTY ALDEHYDE DEHYDROGENASE ENZY MARINOBACTER AQUAEOLEI VT8 COMPLEXED WITH A SUBSTRATE MARINOBACTER HYDROCARBONOCLASTICUS (ST700491 / DSM 11845 / VT8) DEHYDROGENASE OXIDOREDUCTASE
Ref.: FIVE FATTY ALDEHYDE DEHYDROGENASE ENZYMES FROM MARI AND ACINETOBACTER SPP. AND STRUCTURAL INSIGHTS INTO ALDEHYDE BINDING POCKET. APPL. ENVIRON. MICROBIOL. V. 83 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5U0L - 8YP C10 H20 O CCCCCCCCCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5U0L - 8YP C10 H20 O CCCCCCCCCC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5U0L - 8YP C10 H20 O CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 8YP; Similar ligands found: 23
No: Ligand ECFP6 Tc MDL keys Tc
1 UNA 1 1
2 OCD 1 1
3 8YP 1 1
4 OYA 0.954545 1
5 B7M 0.575758 0.75
6 PTL 0.541667 0.714286
7 1EY 0.529412 0.6875
8 TRD 0.5 0.733333
9 UND 0.5 0.733333
10 TWT 0.5 0.733333
11 MYS 0.5 0.733333
12 R16 0.5 0.733333
13 8K6 0.5 0.733333
14 D10 0.5 0.733333
15 LFA 0.5 0.733333
16 C14 0.5 0.733333
17 DD9 0.5 0.733333
18 D12 0.5 0.733333
19 3X1 0.457143 0.65
20 OCT 0.454545 0.733333
21 OLA 0.421053 0.636364
22 NER 0.421053 0.636364
23 ELA 0.421053 0.636364
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5U0L; Ligand: 8YP; Similar sites found: 23
This union binding pocket(no: 1) in the query (biounit: 5u0l.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1FCH TYR GLN SER LYS LEU 0.02011 0.42089 1.08696
2 3LXD FAD 0.04483 0.40593 1.20482
3 1V8B NAD 0.02379 0.41863 1.46138
4 2E5V FAD 0.04741 0.40816 1.90678
5 4LZJ 22H 0.01675 0.42548 2.64026
6 3IX8 TX3 0.03155 0.40675 3.46821
7 1UJ5 5RP 0.004795 0.42673 3.52423
8 4A2B AGS 0.01424 0.41589 3.57995
9 4A2A ATP 0.02074 0.40227 3.57995
10 4RC8 STE 0.009877 0.42462 3.6036
11 2C78 PUL 0.03869 0.41564 3.95062
12 5I7A 68Q 0.009485 0.41357 3.98773
13 4B7X NAP 0.03633 0.40539 4.16667
14 5DEX 5E0 0.03345 0.40005 4.24028
15 5VAH SAH 0.02185 0.40882 4.36681
16 3B1M KRC 0.01731 0.40813 4.59364
17 5F1R 42O 0.0182 0.41782 5.48523
18 5ITV NAI 0.03961 0.40138 12.549
19 2VAR ANP 0.03223 0.41565 16.6134
20 4YWV SSN 0.01209 0.42908 41.7204
21 4I8P NAD 0.0479 0.40614 42.5
22 3VZ3 SSN 0.005664 0.45858 43.5449
23 3EFV NAD 0.009397 0.43714 44.5887
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