Receptor
PDB id Resolution Class Description Source Keywords
5INJ 1.4 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF PRENYLTRANSFERASE PRIB TERNARY COMPLEX TRYPTOPHAN AND DIMETHYLALLYL THIOLODIPHOSPHATE (DMSPP) STREPTOMYCES SP. RM-5-8 PRENYLTRANSFERASE TRYPTOPHAN DMSPP INDOLE-PT ABBA FAMILYFOLD STRUCTURAL GENOMICS PSI-2 PROTEIN STRUCTURE INITIATENZYME DISCOVERY FOR NATURAL PRODUCT BIOSYNTHESIS NATPRO TRANSFERASE
Ref.: STRUCTURE AND SPECIFICITY OF A PERMISSIVE BACTERIAL C-PRENYLTRANSFERASE. NAT. CHEM. BIOL. V. 13 366 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TRP A:501;
Valid;
none;
submit data
204.225 C11 H12 N2 O2 c1ccc...
6C7 A:503;
Valid;
none;
submit data
262.158 C5 H12 O6 P2 S CC(=C...
TRS A:502;
Invalid;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5INJ 1.4 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF PRENYLTRANSFERASE PRIB TERNARY COMPLEX TRYPTOPHAN AND DIMETHYLALLYL THIOLODIPHOSPHATE (DMSPP) STREPTOMYCES SP. RM-5-8 PRENYLTRANSFERASE TRYPTOPHAN DMSPP INDOLE-PT ABBA FAMILYFOLD STRUCTURAL GENOMICS PSI-2 PROTEIN STRUCTURE INITIATENZYME DISCOVERY FOR NATURAL PRODUCT BIOSYNTHESIS NATPRO TRANSFERASE
Ref.: STRUCTURE AND SPECIFICITY OF A PERMISSIVE BACTERIAL C-PRENYLTRANSFERASE. NAT. CHEM. BIOL. V. 13 366 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 5INJ - 6C7 C5 H12 O6 P2 S CC(=CCSP(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 211 families.
1 5INJ - 6C7 C5 H12 O6 P2 S CC(=CCSP(=....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 5INJ - 6C7 C5 H12 O6 P2 S CC(=CCSP(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TRP; Similar ligands found: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 TRP 1 1
2 DTR 1 1
3 LTN 0.765957 0.777778
4 3IL 0.666667 0.75
5 4Z9 0.666667 0.75
6 TR7 0.666667 0.833333
7 FT6 0.561404 0.888889
8 IAC 0.538462 0.787879
9 TSR 0.529412 0.722222
10 IOP 0.518519 0.764706
11 R59 0.515152 0.72093
12 R38 0.515152 0.72093
13 3IB 0.491228 0.742857
14 ITW 0.491228 0.694444
15 IAD 0.484375 0.738095
16 TRP GLY 0.484375 0.636364
17 TSS 0.471698 0.666667
18 CTE 0.467742 0.888889
19 DTE 0.467742 0.888889
20 IAV 0.461538 0.738095
21 IAG 0.459016 0.738095
22 LYS TRP 0.43662 0.644444
23 78U 0.42623 0.794118
24 TRP LEU PHE VAL GLN ARG ASP SER LYS GLU 0.424658 0.627907
25 0ZN 0.421687 0.673913
26 4OG 0.416667 0.8
27 ASP TRP ASN 0.415584 0.673913
28 GLU ASP ASN ASP TRP ASN 0.415584 0.673913
29 LSW 0.411765 0.680851
30 X95 0.411765 0.680851
31 LYS TRP LYS 0.402597 0.638298
Ligand no: 2; Ligand: 6C7; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 6C7 1 1
2 GST 0.613636 0.871795
3 GGS 0.5625 0.85
4 FPS 0.5625 0.85
5 AG8 0.464286 0.693878
6 ISY 0.452381 0.820513
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5INJ; Ligand: 6C7; Similar sites found: 11
This union binding pocket(no: 1) in the query (biounit: 5inj.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1SZ0 M6P 0.01235 0.40845 1.48148
2 5T7I LAT NAG GAL 0.003022 0.43129 3.87097
3 1I06 TZL 0.0056 0.40822 3.88889
4 5JO1 6LM 0.01172 0.4216 4.32432
5 3OV6 MK0 0.003553 0.46316 4.78589
6 3I4X DST 0.00000002793 0.62763 5.67901
7 3ZXE PGZ 0.003672 0.41616 6.01504
8 1SWG BTN 0.03495 0.40986 7.8125
9 2QL9 CIT 0.003322 0.42954 8.24742
10 2BOS GLA GAL 0.003896 0.43763 10.2941
11 2BOS GLA GAL GLC 0.005477 0.42934 10.2941
Pocket No.: 2; Query (leader) PDB : 5INJ; Ligand: TRP; Similar sites found: 4
This union binding pocket(no: 2) in the query (biounit: 5inj.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1SGJ OAA 0.006411 0.40635 2.11268
2 1HDC CBO 0.01908 0.41031 2.3622
3 3I4X DST 0.001221 0.41774 5.67901
4 4GYW UDP 0.04112 0.40412 12.8395
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