Receptor
PDB id Resolution Class Description Source Keywords
6MTU 2.14 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HUMAN SCRIBBLE PDZ1:PMCC COMPLEX HOMO SAPIENS CELL POLARITY MCC PDZ DOMAIN PHOSPHORYLATION CELL ADHESI
Ref.: STRUCTURAL ANALYSIS OF PHOSPHORYLATION-ASSOCIATED INTERACTIONS OF HUMAN MCC WITH SCRIBBLE PDZ DOMAINS FEBS J. V. 286 4910 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEG A:903;
A:901;
B:905;
B:904;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
106.12 C4 H10 O3 C(COC...
EDO A:908;
A:910;
A:906;
A:902;
A:907;
A:905;
A:909;
B:903;
B:902;
A:912;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
PRO HIS THR ASN GLU THR SEP LEU C:822;
D:822;
 Valid;
Valid;
 none;
none;
 Kd = 6083 nM
974.896 n/a P(=O)...
PO4 B:901;
A:904;
 Invalid;
Invalid;
 none;
none;
 submit data
94.971 O4 P [O-]P...
CL A:911;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6MTU 2.14 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HUMAN SCRIBBLE PDZ1:PMCC COMPLEX HOMO SAPIENS CELL POLARITY MCC PDZ DOMAIN PHOSPHORYLATION CELL ADHESI
Ref.: STRUCTURAL ANALYSIS OF PHOSPHORYLATION-ASSOCIATED INTERACTIONS OF HUMAN MCC WITH SCRIBBLE PDZ DOMAINS FEBS J. V. 286 4910 2019
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6MTU Kd = 6083 nM PRO HIS THR ASN GLU THR SEP LEU n/a n/a
2 5VWK - PRO ALA TRP ASP GLU THR ASN LEU n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6MS1 Kd = 5970 nM GLY SER TYR LEU VAL THR SER VAL n/a n/a
2 6MTU Kd = 6083 nM PRO HIS THR ASN GLU THR SEP LEU n/a n/a
3 5VWK - PRO ALA TRP ASP GLU THR ASN LEU n/a n/a
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 6MS1 Kd = 5970 nM GLY SER TYR LEU VAL THR SER VAL n/a n/a
2 3DIW Kd = 0.19 uM ASN GLN LEU ALA TRP PHE ASP THR ASP LEU n/a n/a
3 2AWX - HIS HIS n/a n/a
4 2AWU - ALA HIS HIS n/a n/a
5 6Q0U - TYR TYR GLU SER GLY TRP LEU n/a n/a
6 1MFL Kd ~ 128 uM GLU PTR LEU GLY LEU ASP VAL PRO VAL n/a n/a
7 6Q0M - TYR TYR GLU SER ASP TRP LEU n/a n/a
8 6Q0N - THR GLY TYR GLU THR TRP VAL n/a n/a
9 1MFG Kd ~ 50 uM GLU TYR LEU GLY LEU ASP VAL PRO VAL n/a n/a
10 5WOU Kd = 664 nM LEU PRO SER PHE GLU THR ALA LEU n/a n/a
11 6MTU Kd = 6083 nM PRO HIS THR ASN GLU THR SEP LEU n/a n/a
12 5VWK - PRO ALA TRP ASP GLU THR ASN LEU n/a n/a
13 5VWI - PRO ALA TRP ASP GLU THR ASN LEU n/a n/a
14 2I0L - ARG ARG ARG GLU THR GLN VAL n/a n/a
15 1N7F - ALA THR VAL ARG THR TYR SER CYS n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PRO HIS THR ASN GLU THR SEP LEU; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 PRO HIS THR ASN GLU THR SEP LEU 1 1
2 PRO ALA TRP ASP GLU THR ASN LEU 0.563758 0.814286
3 PRO HIS ARG VAL 0.507937 0.75
4 ALA SER ASN GLU HIS MET GLU THR MET 0.48951 0.774648
5 ACE SER HIS VAL ALA VAL GLU ASN ALA LEU 0.486111 0.794118
6 PRO PRO THR LEU HIS GLU LEU TYR ASP LEU 0.484663 0.776316
7 SER HIS VAL ALA VAL GLU ASN ALA LEU 0.475862 0.80597
8 HIS VAL ALA VAL GLU ASN ALA LEU 0.447552 0.716418
9 PHE ASN GLU LEU SER HIS LEU 0.440298 0.791045
10 LYS PRO SEP GLN GLU LEU 0.428571 0.780822
11 VAL LEU HIS ASP ASP LEU LEU GLU ALA 0.42029 0.716418
12 VAL GLU HIS SEP LEU ASP ASN LYS 0.417266 0.880597
13 SER ILE ILE GLN PHE GLU HIS LEU 0.415584 0.771429
14 ARG ARG GLU VAL HIS THR TYR TYR 0.41358 0.736842
15 PRO THR VAL GLU GLU VAL ASP 0.413534 0.761194
16 ILE LEU MET GLU HIS ILE HIS LYS LEU 0.412903 0.69863
17 PRO HIS PRO PHE HIS STA VAL ILE HIS LYS 0.40625 0.8
18 PRO THR SER SER GLU GLN ILE 0.4 0.764706
Similar Ligands (3D)
Ligand no: 1; Ligand: PRO HIS THR ASN GLU THR SEP LEU; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6MTU; Ligand: PRO HIS THR ASN GLU THR SEP LEU; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 6mtu.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1RZX ACE VAL LYS GLU SER LEU VAL 26.5306
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