Receptor
PDB id Resolution Class Description Source Keywords
5VWK 2.35 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HUMAN SCRIBBLE PDZ1:BETA-PIX COMPLEX HOMO SAPIENS POLARITY STRUCTURAL PROTEIN
Ref.: STRUCTURAL BASIS FOR THE DIFFERENTIAL INTERACTION O SCRIBBLE PDZ DOMAINS WITH THE GUANINE NUCLEOTIDE EX FACTOR BETA-PIX. J. BIOL. CHEM. V. 292 20425 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PRO ALA TRP ASP GLU THR ASN LEU H:156;
E:156;
F:156;
G:156;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
942.981 n/a O=C([...
SO4 D:902;
A:901;
C:903;
D:903;
D:901;
G:201;
B:901;
H:201;
A:902;
C:901;
C:902;
C:904;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
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 ALA TRP ASP GLU THR ASN LEU; Similar ligands found: 87
No: Ligand ECFP6 Tc MDL keys Tc
1 PRO ALA TRP ASP GLU THR ASN LEU 1 1
2 PRO ALA TRP LEU PHE GLU ALA 0.6 0.868852
3 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.587838 0.852459
4 ACE ASN TRP GLU THR PHE 0.583942 0.822581
5 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.567742 0.865672
6 ALA SER ASN GLU ASN TRP GLU THR MET 0.566434 0.846154
7 PRO HIS THR ASN GLU THR SEP LEU 0.563758 0.814286
8 ACE ASN PRO ASP TRP ASP PHE ASN NH2 0.55 0.868852
9 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.512987 0.918033
10 ASP ASN TRP GLN ASN GLY THR SER 0.506667 0.885246
11 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.494186 0.791667
12 GLU ASN ASP LYS TRP ALA SER 0.490066 0.885246
13 GLU LEU ASP LYS TRP ALA ASN 0.486842 0.916667
14 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.485876 0.791667
15 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.485714 0.819672
16 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.47929 0.904762
17 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.478528 0.935484
18 FME ASP VAL GLU ALA TRP LEU 0.477707 0.75
19 TRP GLU GLU LEU 0.476923 0.783333
20 ASP TRP GLU ILE VAL 0.475177 0.770492
21 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.474684 0.83871
22 GLU LEU ASP HOX TRP ALA SER 0.474026 0.8125
23 GLU LEU ASP ORN TRP ALA SER 0.473684 0.885246
24 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.47205 0.934426
25 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.470968 0.828125
26 GLU LEU ASP HIS TRP ALA SER 0.470968 0.870968
27 GLU ALA ASP LYS TRP GLN SER 0.470588 0.868852
28 GLU LEU ASP LYS TRP ALA SER 0.470588 0.901639
29 ALA LEU ASP LYS TRP ALA SER 0.469799 0.901639
30 VAL CYS TRP GLY GLU LEU MET ASN LEU 0.469136 0.859375
31 VAL ASP SER LYS ASN THR SER SER TRP 0.467949 0.934426
32 GLU GLN ASP LYS TRP ALA SER 0.467532 0.868852
33 ALA SER LEU ASN LEU PRO ALA VAL SER TRP 0.467066 0.880597
34 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.466258 0.919355
35 ACE PRO TRP ALA THR CYS ASP SER NH2 0.465839 0.814286
36 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.462963 0.934426
37 SER LEU LEU MET TRP ILE THR GLN LEU 0.462025 0.833333
38 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.461111 0.780822
39 GLU LEU ASP NRG TRP ALA SER 0.460123 0.701299
40 PRO GLY LEU TRP 0.457143 0.883333
41 PRO GLY LEU TRP LYS SER 0.454545 0.883333
42 ALA PRO ALA TRP LEU PHE GLU ALA 0.451807 0.764706
43 GLU LEU GLU LYS TRP ALA SER 0.45098 0.885246
44 ALA ALA TRP LEU PHE GLU ALA 0.450331 0.754098
45 ALA LEU ASP LYS TRP ASP 0.448276 0.883333
46 PRO GLN PHE SER LEU TRP LYS ARG 0.446541 0.903226
47 LEU LEU TRP ASN GLY PRO ILE ALA VAL 0.446429 0.835821
48 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.446429 0.823529
49 ACE GLU TRP TRP TRP 0.446154 0.693548
50 PRO SER ARG TRP 0.445205 0.776119
51 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.444444 0.821918
52 MET ASN TRP ASN ILE 0.444444 0.786885
53 PCA ASN TRP 0.444444 0.770492
54 GLY ALA PHE THR PHE ASN GLU ASP PHE 0.443662 0.721311
55 GLN GLU GLU TRP SEP THR VAL MET 0.440994 0.739726
56 SER LEU LEU MET TRP ILE THR GLN SER 0.440994 0.833333
57 THR PRO ASP TYR PHE LEU 0.438849 0.84127
58 SER PRO LEU ASP SER LEU TRP TRP ILE 0.436364 0.84058
59 PRO LEU PAT 0.434783 0.75
60 LEU LEU TRP ASN GLY PRO MET GLN VAL 0.431818 0.8
61 ALA ASN SER ARG TRP GLN VAL THR ARG VAL 0.43125 0.850746
62 SER LEU LEU MET TRP ILE THR GLN ALA 0.429448 0.833333
63 THR SER THR THR SER VAL ALA SER SER TRP 0.428571 0.836066
64 MET HIS PRO ALA GLN THR SER GLN TRP 0.428571 0.819444
65 ASN ASP TRP LEU LEU PRO SER TYR 0.428571 0.857143
66 LEU LEU TRP ASN GLY PRO MET ALA VAL 0.426136 0.8
67 ILE SER PRO ARG THR LEU ASP ALA TRP 0.424731 0.797297
68 SER LEU LEU MET TRP ILE THR GLN CYS 0.424242 0.833333
69 GLU LEU ASP LYS TRP ALA GLY 0.423077 0.852459
70 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.420382 0.848485
71 PCA GLN TRP 0.42029 0.737705
72 TRP GLU TYR ILE PRO ASN VAL 0.41954 0.814286
73 PRO THR VAL GLU GLU VAL ASP 0.419118 0.85
74 MET ASP TRP ASN MET HIS ALA ALA 0.417178 0.8
75 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.416667 0.739726
76 GLY ILE TRP GLY PHE VAL PHE THR LEU 0.414634 0.870968
77 LYS GLN TRP LEU VAL TRP LEU PHE LEU 0.414634 0.852459
78 ABA SER LEU TRP ASN GLY PRO HIS LEU 0.412429 0.855072
79 GLU ASP ASN ASP TRP ASN 0.412214 0.75
80 ALA TRP LEU PHE GLU ALA 0.410596 0.754098
81 TYR GLU TRP 0.410072 0.698413
82 VAL PRO LEU THR GLU ASP ALA GLU LEU 0.406452 0.772727
83 ASP TRP ASN 0.406015 0.75
84 PRO THR SER SER GLU GLN ILE 0.405594 0.822581
85 LEU PRO SER PHE GLU THR ALA LEU 0.404908 0.80597
86 GLY SER HIS LEU GLU VAL GLN GLY TYR TRP 0.404372 0.892308
87 SER ARG TYR TRP ALA ILE ARG THR ARG 0.4 0.774648
Similar Ligands (3D)
Ligand no: 1; Ligand: PRO ALA TRP ASP GLU THR ASN 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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