Receptor
PDB id Resolution Class Description Source Keywords
3KV8 1.85 Å EC: 3.-.-.- STRUCTURAL BASIS OF THE ACTIVITY AND SUBSTRATE SPECIFICITY O FLUOROACETYL-COA THIOESTERASE FLK - WILD TYPE FLK IN COMPLEF LUORO-ACETATE STREPTOMYCES CATTLEYA FLUOROACETYL-COA THIOESTERASE FLK THIOESTERASE HOT-DOG FOLHYDROLASE
Ref.: STRUCTURAL BASIS FOR THE ACTIVITY AND SUBSTRATE SPE OF FLUOROACETYL-COA THIOESTERASE FLK. J.BIOL.CHEM. V. 285 22495 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAH A:140;
A:141;
A:142;
A:143;
B:140;
B:141;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
78.042 C2 H3 F O2 C(C(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KV8 1.85 Å EC: 3.-.-.- STRUCTURAL BASIS OF THE ACTIVITY AND SUBSTRATE SPECIFICITY O FLUOROACETYL-COA THIOESTERASE FLK - WILD TYPE FLK IN COMPLEF LUORO-ACETATE STREPTOMYCES CATTLEYA FLUOROACETYL-COA THIOESTERASE FLK THIOESTERASE HOT-DOG FOLHYDROLASE
Ref.: STRUCTURAL BASIS FOR THE ACTIVITY AND SUBSTRATE SPE OF FLUOROACETYL-COA THIOESTERASE FLK. J.BIOL.CHEM. V. 285 22495 2010
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 3KVI - FAH C2 H3 F O2 C(C(=O)O)F
2 3KVZ - ENV C14 H25 F N2 O5 CC(C)(CO)[....
3 3KW1 - ENW C13 H23 F N2 O6 CC(C)(CO)[....
4 3P2R - FAH C2 H3 F O2 C(C(=O)O)F
5 3KVU - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
6 3KUW - FAH C2 H3 F O2 C(C(=O)O)F
7 3P3I - FAH C2 H3 F O2 C(C(=O)O)F
8 3KV8 - FAH C2 H3 F O2 C(C(=O)O)F
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 176 families.
1 3KVI - FAH C2 H3 F O2 C(C(=O)O)F
2 3KVZ - ENV C14 H25 F N2 O5 CC(C)(CO)[....
3 3KW1 - ENW C13 H23 F N2 O6 CC(C)(CO)[....
4 3P2R - FAH C2 H3 F O2 C(C(=O)O)F
5 3KVU - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
6 3KUW - FAH C2 H3 F O2 C(C(=O)O)F
7 3P3I - FAH C2 H3 F O2 C(C(=O)O)F
8 3KV8 - FAH C2 H3 F O2 C(C(=O)O)F
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 143 families.
1 3KVI - FAH C2 H3 F O2 C(C(=O)O)F
2 3KVZ - ENV C14 H25 F N2 O5 CC(C)(CO)[....
3 3KW1 - ENW C13 H23 F N2 O6 CC(C)(CO)[....
4 3P2R - FAH C2 H3 F O2 C(C(=O)O)F
5 3KVU - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
6 3KUW - FAH C2 H3 F O2 C(C(=O)O)F
7 3P3I - FAH C2 H3 F O2 C(C(=O)O)F
8 3KV8 - FAH C2 H3 F O2 C(C(=O)O)F
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FAH; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 FAH 1 1
2 BXA 0.571429 0.846154
3 PPI 0.466667 0.642857
4 MCR 0.466667 0.625
5 R3W 0.466667 0.846154
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KV8; Ligand: FAH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3kv8.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3KV8; Ligand: FAH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3kv8.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3KV8; Ligand: FAH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3kv8.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3KV8; Ligand: FAH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3kv8.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3KV8; Ligand: FAH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3kv8.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3KV8; Ligand: FAH; Similar sites found: 50
This union binding pocket(no: 6) in the query (biounit: 3kv8.bio1) has 57 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2VWA PTY 0.01049 0.46237 None
2 4GAH 0ET 0.00328 0.43689 None
3 1L0I PSR 0.03101 0.42817 None
4 5C79 PBU 0.04113 0.42571 None
5 4IEN COA 0.01497 0.4182 None
6 4G0P U5P 0.04793 0.41128 None
7 5DCH 1YO 0.02972 0.43457 1.43885
8 5WSY 7UC 0.007717 0.46162 2.15827
9 3X01 AMP 0.02333 0.43972 2.15827
10 3QKD HI0 0.02065 0.40897 2.15827
11 4RW3 TDA 0.02754 0.41806 2.8777
12 1PN4 HDC 0.0002273 0.48408 3.59712
13 4R4U COA 0.00405 0.44828 3.59712
14 4JWX 1N4 0.03323 0.43029 3.59712
15 2R2N PMP 0.03004 0.42148 3.59712
16 1VPM COA 0.02091 0.4062 3.59712
17 3RF4 FUN 0.02336 0.43905 4.31034
18 3B6R ADP 0.01199 0.43538 4.31655
19 3GGF GVD 0.04128 0.41089 4.31655
20 4BG4 ADP 0.03994 0.40576 4.31655
21 1C1X HFA 0.009342 0.44848 5.03597
22 4XMF HSM 0.01407 0.44142 5.03597
23 1BW9 PPY 0.01181 0.43928 5.03597
24 3OEN GLU 0.02066 0.43389 5.03597
25 3B6C SDN 0.03461 0.42927 5.03597
26 4EI7 GDP 0.02351 0.40387 5.03597
27 1WN3 HXC 0.000141 0.50069 5.14706
28 5AVF TAU 0.01876 0.4402 5.7554
29 4R29 SAM 0.04928 0.41319 5.7554
30 1RYD GLC 0.01172 0.4532 6.47482
31 4K3P ACE GLN LEU ALA LEU PHE 0.00824 0.43351 6.47482
32 2PYW ADP 0.04017 0.40031 6.47482
33 3QSB 743 0.003578 0.47516 7.19424
34 2C04 GCP 0.04168 0.40482 7.91367
35 1U5R ATP 0.0458 0.40274 7.91367
36 1VBO MAN 0.007114 0.45225 8.63309
37 1VBO MAN MAN MAN 0.02824 0.42695 8.63309
38 3TDC 0EU 0.003306 0.48296 10.0719
39 4IDT T28 0.04524 0.40583 10.7914
40 4NFN 2KC 0.03917 0.40906 12.2302
41 1G27 BB1 0.04228 0.4018 12.2302
42 4CS9 AMP 0.04142 0.42266 13.6691
43 1OPK MYR 0.04692 0.40221 13.6691
44 2Z5Y HRM 0.02956 0.42917 14.3885
45 3G5K BB2 0.03875 0.4093 14.3885
46 2QLU ADE 0.0315 0.42537 17.2662
47 2CYE COA 0.001015 0.46945 19.5489
48 4MGA 27L 0.04953 0.42026 20.1439
49 1O9U ADZ 0.01063 0.43446 23.0216
50 2G30 ALA ALA PHE 0.01271 0.43116 31.25
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