Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE VAL LYS GLU SER LEU VAL B:1;
Valid;
none;
Kd = 80 uM
715.846 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: ACE VAL LYS GLU SER LEU VAL; Similar ligands found: 35
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE VAL LYS GLU SER LEU VAL 1 1
2 PHE GLU ALA LYS LYS LEU VAL 0.528736 0.822222
3 LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.524752 0.916667
4 ALA LYS GLU LYS SER ASP 0.516854 0.869565
5 ACE MET LEU SER VAL GLU GLU GLU GLY 0.504854 0.86
6 GLU GLN TYR LYS PHE TYR SER VAL 0.469027 0.781818
7 SER LEU LYS LEU MET THR THR VAL 0.465347 0.86
8 SER GLN LEU LYS ASN ASN ALA LYS GLU ILE 0.464286 0.88
9 THR ASN GLU TYR LYS VAL 0.462264 0.735849
10 LEU ALA SER LEU GLU SER GLN SER 0.459184 0.913043
11 ALA ALA SER LEU TYR GLU LYS LYS ALA ALA 0.452174 0.846154
12 CYS THR GLU LEU LYS LEU SER ASP TYR 0.45082 0.830189
13 TYR GLN SER LYS LEU 0.443396 0.846154
14 ACE ILE TYR GLU SER LEU 0.443396 0.788462
15 GLY THR LEU SER ASN ARG ALA SER LYS LEU 0.44086 0.977273
16 PHE LEU GLU LYS 0.435644 0.808511
17 LYS LEU VAL GLN LEU LEU THR THR THR 0.432692 0.893617
18 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.432432 0.777778
19 PHE ASN GLU LEU SER HIS LEU 0.429907 0.745455
20 HIS SER LYS LYS LYS CYS ASP GLU LEU 0.425 0.77193
21 LEU LYS THR LYS LEU LEU 0.42268 0.891304
22 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.421875 0.732143
23 ALA ARG THR GLU LEU TYR ARG SER LEU 0.419355 0.716667
24 ACE VAL GLU ILE ASA 0.418367 0.777778
25 SER LEU LEU LYS LYS LEU LEU ASP 0.416667 0.956522
26 ASN ASN LEU GLN ASP GLY THR GLU VAL 0.41573 0.866667
27 THR LYS ASN TYR LYS GLN PHE SER VAL 0.415254 0.767857
28 LEU LYS SER MLZ LYS GLY GLN SER THR TYR 0.41 0.86
29 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.407692 0.785714
30 LYS GLU LYS 0.406977 0.755556
31 HIS GLU GLU LEU ALA LYS LEU 0.40625 0.863636
32 SER GLU LEU GLU ILE LYS ARG TYR 0.404762 0.733333
33 LYS THR LYS LEU LEU 0.402062 0.891304
34 HIS LYS LEU VAL GLN LEU LEU THR THR THR 0.4 0.724138
35 PRO LEU SER LYS 0.4 0.843137
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
Feedback