Receptor
PDB id Resolution Class Description Source Keywords
5KLP 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HOPZ1A IN COMPLEX WITH IP6 PSEUDOMONAS SYRINGAE PV. SYRINGAE SER/THR ACETYLTRANSFERASE TRANSFERASE
Ref.: STRUCTURE OF A PATHOGEN EFFECTOR REVEALS THE ENZYMA MECHANISM OF A NOVEL ACETYLTRANSFERASE FAMILY. NAT.STRUCT.MOL.BIOL. V. 23 847 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT C:402;
A:403;
B:403;
B:402;
A:402;
C:403;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
192.124 C6 H8 O7 C(C(=...
IHP B:401;
A:401;
C:401;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 22.7 uM
660.035 C6 H18 O24 P6 C1(C(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5KLP 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HOPZ1A IN COMPLEX WITH IP6 PSEUDOMONAS SYRINGAE PV. SYRINGAE SER/THR ACETYLTRANSFERASE TRANSFERASE
Ref.: STRUCTURE OF A PATHOGEN EFFECTOR REVEALS THE ENZYMA MECHANISM OF A NOVEL ACETYLTRANSFERASE FAMILY. NAT.STRUCT.MOL.BIOL. V. 23 847 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5KLP Kd = 22.7 uM IHP C6 H18 O24 P6 C1(C(C(C(C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5KLP Kd = 22.7 uM IHP C6 H18 O24 P6 C1(C(C(C(C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5KLP Kd = 22.7 uM IHP C6 H18 O24 P6 C1(C(C(C(C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IHP; Similar ligands found: 23
No: Ligand ECFP6 Tc MDL keys Tc
1 I6P 1 1
2 IHP 1 1
3 IP5 0.652174 1
4 5MY 0.652174 1
5 I5P 0.652174 1
6 5IP 0.652174 1
7 I0P 0.608696 0.965517
8 I7P 0.6 0.965517
9 I8P 0.6 0.965517
10 2YN 0.6 0.965517
11 I4P 0.571429 1
12 5A2 0.555556 0.8
13 5A3 0.555556 0.8
14 4WZ 0.555556 0.8
15 2IP 0.545455 0.933333
16 4IP 0.538462 0.965517
17 ITP 0.52 0.933333
18 IP2 0.5 0.933333
19 I3S 0.481481 0.933333
20 I3P 0.481481 0.933333
21 I4D 0.48 0.9
22 0EJ 0.46875 0.823529
23 4WY 0.454545 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5KLP; Ligand: IHP; Similar sites found: 11
This union binding pocket(no: 1) in the query (biounit: 5klp.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1A05 IPM 0.00604 0.42388 2.04678
2 4UCC ZKW 0.02027 0.41135 2.57511
3 1YUC EPH 0.01625 0.40976 2.7451
4 3NMV PYV 0.01299 0.40251 2.80899
5 4QJR PIZ 0.02406 0.40265 3.26531
6 1ZDT PEF 0.02101 0.4056 3.3195
7 1M13 HYF 0.03158 0.40287 5.06329
8 5OCA 9QZ 0.028 0.40296 7.56302
9 4RW3 PLM 0.001898 0.47764 10.596
10 4RW3 TDA 0.01055 0.42505 10.596
11 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.02643 0.41209 11.1111
Pocket No.: 2; Query (leader) PDB : 5KLP; Ligand: IHP; Similar sites found: 3
This union binding pocket(no: 2) in the query (biounit: 5klp.bio3) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.006 0.4219 None
2 1YMT DR9 0.02344 0.40586 1.62602
3 1DTL BEP 0.01099 0.40165 13.0435
Pocket No.: 3; Query (leader) PDB : 5KLP; Ligand: IHP; 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: 5klp.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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