Receptor
PDB id Resolution Class Description Source Keywords
6B9I 1.93 Å EC: 2.-.-.- THE CRYSTAL STRUCTURE OF THE STAPHYLOCOCCUS AUREUS FATTY ACI (FAK) B1 PROTEIN LOADED WITH 14-METHYLHEXADECANOIC ACID (ANC 17:0) TO 1.93 ANGSTROM RESOLUTION STAPHYLOCOCCUS AUREUS STAPHYLOCOCCUS AUREUS FAKB1 12-METHYL 14-METHYLHEXADECANOIANTEISO C17:0 TRANSFERASE
Ref.: ACYL CHAIN SELECTIVITY AND PHYSIOLOGICAL ROLES OFSTAPHYLOCOCCUS AUREUSFATTY ACID BINDING PROTEINS. J. BIOL. CHEM. 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:307;
A:302;
B:303;
B:304;
A:305;
B:302;
A:304;
A:308;
A:303;
A:306;
B:305;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NA B:306;
B:307;
Invalid;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
D0G B:301;
A:301;
Valid;
Valid;
none;
none;
submit data
270.451 C17 H34 O2 CC[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6ALW 1.63 Å EC: 2.-.-.- THE CRYSTAL STRUCTURE OF THE STAPHYLOCOCCUS AUREUS FATTY ACI (FAK) B1 PROTEIN LOADED WITH 12-METHYL MYRISTIC ACID (C15:0A NGSTROM RESOLUTION STAPHYLOCOCCUS AUREUS STAPHYLOCOCCUS AUREUS FAKB1 12-METHYL MYRISTIC ACID 12- METHYLTETRADECANOIC ACID C15:0 TRANSFERASE
Ref.: ACYL CHAIN SELECTIVITY AND PHYSIOLOGICAL ROLES OFSTAPHYLOCOCCUS AUREUSFATTY ACID BINDING PROTEINS. J. BIOL. CHEM. 2018
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 269 families.
1 5WOO - MYR C14 H28 O2 CCCCCCCCCC....
2 6B9I - D0G C17 H34 O2 CC[C@H](C)....
3 6ALW - BNV C15 H30 O2 CC[C@H](C)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 237 families.
1 5WOO - MYR C14 H28 O2 CCCCCCCCCC....
2 6B9I - D0G C17 H34 O2 CC[C@H](C)....
3 6ALW - BNV C15 H30 O2 CC[C@H](C)....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4X9X - OLA C18 H34 O2 CCCCCCCCC=....
2 1MGP - PLM C16 H32 O2 CCCCCCCCCC....
3 3FYS - PLM C16 H32 O2 CCCCCCCCCC....
4 5WOO - MYR C14 H28 O2 CCCCCCCCCC....
5 6B9I - D0G C17 H34 O2 CC[C@H](C)....
6 6ALW - BNV C15 H30 O2 CC[C@H](C)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: D0G; Similar ligands found: 30
No: Ligand ECFP6 Tc MDL keys Tc
1 D0G 1 1
2 BMJ 1 1
3 BNV 1 1
4 M12 0.638889 0.913043
5 AZ1 0.548387 0.615385
6 EW8 0.5 0.954545
7 DCR 0.5 0.954545
8 X90 0.5 0.954545
9 DKA 0.5 0.954545
10 MYR 0.5 0.954545
11 TDA 0.5 0.954545
12 STE 0.5 0.954545
13 F15 0.5 0.954545
14 11A 0.5 0.954545
15 PLM 0.5 0.954545
16 F23 0.5 0.954545
17 DAO 0.5 0.954545
18 KNA 0.5 0.954545
19 OCA 0.472222 0.954545
20 BRC 0.447368 0.64
21 SHV 0.444444 0.909091
22 KTC 0.428571 0.84
23 6NA 0.416667 0.863636
24 MYZ 0.409091 0.869565
25 OLA 0.4 0.913043
26 RCL 0.4 0.807692
27 NER 0.4 0.913043
28 ELA 0.4 0.913043
29 PAM 0.4 0.913043
30 VCA 0.4 0.913043
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6ALW; Ligand: BMJ; 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: 6alw.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6ALW; Ligand: BNV; 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: 6alw.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6ALW; Ligand: BNV; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6alw.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6ALW; Ligand: BMJ; 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: 6alw.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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