Receptor
PDB id Resolution Class Description Source Keywords
5I7Z 1.8 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF A PAR-6 PDZ-CRUMBS 3 C-TERMINAL PEPTIDE DROSOPHILA MELANOGASTER PDZ CELL POLARITY SIGNALING PROTEIN
Ref.: BINDING OF CRUMBS TO THE PAR-6 CRIB-PDZ MODULE IS R BY CDC42. BIOCHEMISTRY V. 55 1455 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEG A:301;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
LEU PRO PRO GLU GLU ARG LEU ILE B:0;
Valid;
Atoms found LESS than expected: % Diff = 0.118;
submit data
851.98 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1RZX 2.1 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF A PAR-6 PDZ-PEPTIDE COMPLEX DROSOPHILA MELANOGASTER CELL CYCLE
Ref.: CDC42 REGULATES THE PAR-6 PDZ DOMAIN THROUGH AN ALLOSTERIC CRIB-PDZ TRANSITION. MOL.CELL V. 13 665 2004
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 1RZX Kd = 80 uM ACE VAL LYS GLU SER LEU VAL n/a n/a
2 5I7Z - LEU PRO PRO GLU GLU ARG LEU ILE n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 families.
1 1RZX Kd = 80 uM ACE VAL LYS GLU SER LEU VAL n/a n/a
2 5I7Z - LEU PRO PRO GLU GLU ARG LEU ILE n/a n/a
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 families.
1 5EMB - GLN GLU GLU TRP SEP THR VAL MET n/a n/a
2 5ELQ Kd = 2 uM ARG GLU ASP GLN GLU THR ALA VAL n/a n/a
3 5EMA Kd = 5.9 uM PRO ASP ASP ILE SEP THR VAL VAL n/a n/a
4 5EM9 Kd = 2.7 uM PRO GLU SEP LEU GLU SER CYS PHE n/a n/a
5 1RZX Kd = 80 uM ACE VAL LYS GLU SER LEU VAL n/a n/a
6 5I7Z - LEU PRO PRO GLU GLU ARG LEU ILE n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LEU PRO PRO GLU GLU ARG LEU ILE; Similar ligands found: 61
No: Ligand ECFP6 Tc MDL keys Tc
1 LEU PRO PRO GLU GLU ARG LEU ILE 1 1
2 PRO PRO LYS ARG ILE ALA 0.663866 0.967213
3 PRO PRO LYS LYS LYS ARG LYS VAL 0.606838 0.918033
4 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.583333 0.968254
5 PRO PRO PRO VAL PRO PRO ARG ARG ARG ARG 0.528 0.903226
6 3BY PRO LYS ARG ILE ALA 0.503759 0.893939
7 LEU PRO PRO VAL VAL ALA LYS GLU ILE 0.489362 0.854839
8 SER PRO ARG LEU PRO LEU LEU GLU SER 0.484615 0.934426
9 PRO VAL LYS ARG ARG LEU ASP LEU GLU 0.477941 0.84127
10 ACE GLN GLU ARG GLU VAL PRO CYS 0.477941 0.920635
11 SER PRO LYS ARG ILE ALA 0.477273 0.892308
12 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.469799 0.830986
13 GLU LEU PRO LEU VAL LYS ILE 0.469697 0.852459
14 ARG PRO LYS ARG ILE ALA 0.469697 0.935484
15 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.464286 0.880597
16 LYS GLY PRO PRO LEU PRO ARG PRO ARG VAL 0.461538 0.919355
17 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.458065 0.938462
18 PRO PRO THR LEU HIS GLU LEU TYR ASP LEU 0.45679 0.716216
19 GLU ARG THR ILE PRO ILE THR ARG GLU 0.456522 0.880597
20 ASP ARG VAL GLU LEU ASN ALA PRO ARG GLN 0.454545 0.907692
21 5JP PRO LYS ARG ILE ALA 0.452555 0.865672
22 PRO GLU ALA THR ALA PRO PRO GLU GLU 0.449275 0.735294
23 ASN PRO ARG ALA MET GLN ALA LEU LEU 0.447552 0.880597
24 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.447368 0.9375
25 PRO GLN PTR GLU GLU ILE PRO ILE 0.443709 0.739726
26 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.443709 0.867647
27 ILE ARG ALA ALA PRO PRO PRO LEU PHE 0.442953 0.923077
28 PRO ARG ARG PRO VAL ILE MET ARG ARG 0.441379 0.878788
29 LEU PRO PHE GLU ARG ALA THR ILE MET 0.439024 0.833333
30 ARG GLU ARG SER PRO THR ARG 0.435484 0.861538
31 TYR PRO LYS ARG ILE ALA 0.434483 0.880597
32 PRO LEU GLU PSA ARG LEU 0.434483 0.779412
33 VAL LEU ARG ASP ASP LEU LEU GLU ALA 0.434426 0.730159
34 PRO SER ILE ASP ARG SER THR LYS PRO 0.434211 0.882353
35 PRO THR SER SER GLU GLN ILE 0.433071 0.676471
36 PRO GLU PRO THR ALA PRO PRO GLU GLU 0.432624 0.735294
37 ARG ARG ARG GLU ARG SER PRO THR ARG 0.432624 0.823529
38 DPN PRO DAR ILE NH2 0.427481 0.873016
39 LYS PRO VAL LEU ARG THR ALA 0.425532 0.878788
40 ALA MET ALA PRO ARG THR LEU LEU LEU 0.423611 0.816901
41 ILE GLN GLN SER ILE GLU ARG ILE 0.423077 0.69697
42 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.41958 0.852941
43 PRO PRO PRO ALA LEU PRO PRO LYS LYS ARG 0.41844 0.790323
44 VAL MET ALA PRO ARG ALA LEU LEU LEU 0.415493 0.878788
45 ASN ARG PRO ILE LEU SER LEU 0.415493 0.867647
46 PRO GLN PTR GLU PTR ILE PRO ALA 0.412903 0.72
47 PRO PRO PRO PRO PRO PRO LEU PRO PRO 0.412698 0.758065
48 PRO GLN ILE ILE ASN ARG PRO GLN ASN 0.412587 0.90625
49 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.412214 0.686567
50 LEU PRO PHE GLU ARG ALA THR VAL MET 0.412121 0.819444
51 SER GLU LEU GLU ILE LYS ARG TYR 0.409722 0.704225
52 PRO PRO HIS SER TPO 0.408451 0.662338
53 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.408163 0.710145
54 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 0.40678 0.758065
55 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.406667 0.828571
56 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.406061 0.842857
57 VAL PRO PRO PRO ARG PRO PRO PRO PRO GLU 0.406015 0.888889
58 GLN PRO PRO VAL PRO PRO GLN ARG PRO MET 0.403974 0.909091
59 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.403974 0.909091
60 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.402516 0.808219
61 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.4 0.892308
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1RZX; Ligand: ACE VAL LYS GLU SER LEU VAL; Similar sites found: 47
This union binding pocket(no: 1) in the query (biounit: 1rzx.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1Q3P GLU ALA GLN THR ARG LEU 0.006873 0.45495 None
2 3QCQ 3Q0 0.02455 0.44964 None
3 1RE8 BD2 0.01876 0.43743 None
4 2GU8 796 0.02934 0.43161 None
5 2VDF OCT 0.01074 0.4308 None
6 4FC7 COA 0.02294 0.42931 None
7 4FC7 NAP 0.02294 0.42931 None
8 5LI1 ANP 0.01595 0.41619 None
9 4J6W CTP 0.0271 0.41613 None
10 4YEF 4CQ 0.04352 0.4037 None
11 4WNK 453 0.03305 0.40979 2.04082
12 2Z9I GLY ALA THR VAL 0.0008478 0.45529 3.06122
13 3A5Y KAA 0.01015 0.43235 3.06122
14 5SZH GNP 0.02375 0.41289 3.06122
15 3MVH WFE 0.04219 0.40396 3.06122
16 1XS1 DUT 0.03221 0.4002 3.06122
17 5L2J 70E 0.01224 0.45964 5.10204
18 5L2J 6UL 0.01166 0.45964 5.10204
19 3A5Z KAA 0.008796 0.43708 5.10204
20 2AQJ FAD 0.03825 0.42978 6.12245
21 1N07 ADP 0.01638 0.41297 7.14286
22 1J09 ATP 0.02211 0.40761 7.14286
23 1M48 FRG 0.01141 0.40657 7.14286
24 1WUR 8DG 0.02478 0.40639 7.14286
25 3TNF GNP 0.03624 0.40483 7.14286
26 1J09 GLU 0.02554 0.40443 7.14286
27 3E9I XAH 0.02431 0.41637 8.16327
28 1X54 4AD 0.01994 0.41636 8.16327
29 2BJK NAD 0.03108 0.41453 8.16327
30 1UNH IXM 0.0122 0.41209 8.16327
31 5HSA FAS 0.04739 0.41096 8.16327
32 4CS4 AXZ 0.02462 0.43015 9.18367
33 4CS4 ANP 0.01973 0.43015 9.18367
34 3LVW GSH 0.01181 0.44072 10.2041
35 1U1J C2F 0.01137 0.40532 11.2245
36 3SUD SUE 0.03513 0.4114 12.2449
37 4RHS SIA SIA GAL 0.02045 0.40384 12.2449
38 1S4M LUM 0.0188 0.41672 15.3061
39 2X4Z X4Z 0.02711 0.41922 16.3265
40 3FWN 6PG 0.01884 0.41045 16.3265
41 4C2C ALA VAL PRO ALA 0.0001377 0.41641 17.3469
42 4C2C ALA ALA ALA 0.01158 0.41132 17.3469
43 1REQ DCA 0.03666 0.41943 20.4082
44 3O5N BR0 0.000001909 0.49975 23.4694
45 5MZY 8EZ 0.04555 0.4001 25.5102
46 4BCM T7Z 0.02184 0.40281 31.6327
47 4WYU SER TRP PHE GLN THR ASP LEU 0.00000001117 0.57244 48.9796
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