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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
714.838 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 286 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 209 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 (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 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 5OVV Kd = 33 uM ACE ILE GLU SER THR GLU ILE n/a n/a
6 1RZX Kd = 80 uM ACE VAL LYS GLU SER LEU VAL n/a n/a
7 5I7Z - LEU PRO PRO GLU GLU ARG LEU ILE n/a n/a
8 1Q3P - GLU ALA GLN THR ARG LEU n/a n/a
9 6EXJ Kd = 47 uM ACE ASP LEU GLN THR SER ILE n/a n/a
10 5OVP Kd = 9.1 uM ACE GLN LEU VAL THR SER LEU n/a n/a
11 3O5N Ki = 17.2 uM BR0 C14 H12 N2 O6 c1cc(c2c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACE VAL LYS GLU SER LEU VAL; Similar ligands found: 53
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 0.55814 0.847826
3 ALA LYS GLU LYS SER ASP 0.551724 0.893617
4 ACE MET LEU SER VAL GLU GLU GLU GLY 0.525253 0.843137
5 GLY SER LYS MET GLU GLU VAL ASP 0.524752 0.865385
6 SER LEU LYS LEU MET THR THR VAL 0.5 0.862745
7 CYS THR GLU LEU LYS LEU SER ASP TYR 0.5 0.833333
8 LYS LEU VAL GLN LEU LEU THR THR THR 0.485149 0.93617
9 LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.481481 0.9375
10 ACE GLN LEU VAL THR SER LEU 0.479167 0.875
11 SER GLN LEU LYS ASN ASN ALA LYS GLU ILE 0.477477 0.9
12 GLY THR LEU SER ASN ARG ALA SER LYS LEU 0.467391 0.977778
13 ALA ALA SER LEU TYR GLU LYS LYS ALA ALA 0.46087 0.849057
14 LEU ALA SER LEU GLU SER GLN SER 0.459184 0.934783
15 ILE LYS LEU GLU THR LYS LYS THR LYS LEU 0.458333 0.88
16 THR ASN GLU TYR LYS VAL 0.457944 0.792453
17 LYS THR LYS LEU LEU 0.457447 0.914894
18 GLU GLN TYR LYS PHE TYR SER VAL 0.456897 0.8
19 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.454545 0.796296
20 ASN ASN LEU GLN ASP GLY THR GLU VAL 0.453488 0.891304
21 LEU LYS THR LYS LEU LEU 0.447917 0.914894
22 ACE ILE GLU SER THR GLU ILE 0.447917 0.854167
23 TYR GLN SER LYS LEU 0.447619 0.865385
24 SER LEU LEU LYS LYS LEU LEU ASP 0.442105 0.957447
25 HIS LYS LEU VAL GLN LEU LEU THR THR THR 0.440678 0.758621
26 HIS SER LYS LYS LYS CYS ASP GLU LEU 0.433333 0.775862
27 SER GLU LEU GLU ILE LYS ARG TYR 0.432 0.75
28 SER LEU LYS ILE ASP ASN GLU ASP 0.431034 0.918367
29 ACE ILE TYR GLU SER LEU 0.429907 0.773585
30 PRO LEU SER LYS 0.428571 0.846154
31 ASP GLU LEU GLU ILE LYS ALA TYR 0.42623 0.777778
32 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.425373 0.698413
33 SER LEU LEU LYS LYS LEU LEU LEU ALA 0.423913 0.934783
34 ALA PRO ALA LEU ARG VAL VAL LYS 0.423077 0.75
35 HIS GLU GLU LEU ALA LYS LEU 0.42268 0.888889
36 LEU THR THR LYS LEU THR ASN THR ASN ILE 0.420561 0.88
37 THR LYS ASN TYR LYS GLN PHE SER VAL 0.420168 0.785714
38 CYS THR GLU LEU LYS LEU ASN ASP TYR 0.419355 0.8
39 GLY CYS SER VAL SER LYS LYS LYS MYR 0.417391 0.865385
40 ALA ARG THR GLU LEU TYR ARG SER LEU 0.416 0.733333
41 VAL THR THR ASP ILE GLN VAL LYS VAL 0.415929 0.916667
42 ACE ASP LEU GLN THR SER ILE 0.415094 0.857143
43 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.414062 0.75
44 LYS ARG GLU ALA ILE VAL LYS ALA ASP GLU 0.410714 0.87234
45 ARG ARG ARG GLU THR GLN VAL 0.409524 0.777778
46 PHE ASN GLU LEU SER HIS LEU 0.407407 0.75
47 SER ILE ILE ASN PHE GLU LYS LEU 0.406504 0.882353
48 ACE VAL GLU ILE ASA 0.40625 0.76087
49 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.406015 0.789474
50 GLU GLU ILE ASP VAL VAL SER VAL 0.40566 0.914894
51 SER ILE ILE GLY PHE GLU LYS LEU 0.403226 0.9
52 THR LYS ASN TYR LYS GLN THR SER VAL 0.403226 0.8
53 LYS GLU LYS 0.402299 0.782609
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 with APoc: 115
This union binding pocket(no: 1) in the query (biounit: 1rzx.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 3SBZ MLI None
2 3RWP ABQ None
3 1RE8 BD2 None
4 2GU8 796 None
5 2VDF OCT None
6 4FC7 COA None
7 4FC7 NAP None
8 1V0C ACO None
9 1V0C KNC None
10 1IXE COA None
11 5LI1 ANP None
12 4J6W CTP None
13 1VA6 P2S None
14 1VA6 ADP None
15 5YGF ASP GLN GLY ARG GLY ARG ARG ARG PRO None
16 3TKL GTP None
17 4R57 ACO None
18 5KHD C2E None
19 4B2H C3F None
20 5ETJ IM5 None
21 3NKV GNP None
22 1GUA GNP None
23 1U7Z PMT 2.04082
24 4WNK 453 2.04082
25 6A1G 9OL 3.06122
26 3V8S 0HD 3.06122
27 3A5Y KAA 3.06122
28 2Z9I GLY ALA THR VAL 3.06122
29 4Y8D 49J 3.06122
30 5U98 1KX 3.06122
31 5SZH GNP 3.06122
32 4AG8 AXI 3.06122
33 1XS1 DUT 3.06122
34 4NW6 2NS 4.08163
35 5WL1 D3D 5.10204
36 5WL1 CUY 5.10204
37 3TCT 3MI 5.10204
38 3A5Z KAA 5.10204
39 3KYG 5GP 5GP 5.10204
40 1A8R GTP 5.10204
41 6H3O FAD 5.10204
42 4LO6 SIA GAL 6.12245
43 2Z3U CRR 6.12245
44 2AQJ FAD 6.12245
45 6GNO XDI 6.12245
46 3NEM AMO 6.12245
47 1WN3 HXC 6.12245
48 4AT3 LTI 6.12245
49 3VZ3 NAP 6.12245
50 2J7T 274 6.12245
51 1N07 ADP 7.14286
52 2PVN P63 7.14286
53 1J09 ATP 7.14286
54 1M48 FRG 7.14286
55 1WUR 8DG 7.14286
56 3TNF GNP 7.14286
57 5YF9 NIO 7.14286
58 1J09 GLU 7.14286
59 4M5S GLY GLU ARG THR ILE PRO ILE THR ARG GLU 8.04598
60 3E9I XAH 8.16327
61 1X54 4AD 8.16327
62 2BJK NAD 8.16327
63 1UNH IXM 8.16327
64 5HSA FAS 8.16327
65 4AU8 Z3R 8.16327
66 5WPJ NDP 8.16327
67 1S17 GNR 8.16327
68 4CS4 ANP 9.18367
69 4CS4 AXZ 9.18367
70 3HRD MCN 9.18367
71 3LVW GSH 10.2041
72 1LSH PLD 10.2041
73 5OE4 3UK 10.2041
74 6GEH FAD 10.2041
75 2WW4 ADP 10.2041
76 3VPH OXM 11.2245
77 1U1J C2F 11.2245
78 1UPA TPP 11.2245
79 5WHT SIA GAL GLC 12.2449
80 5WHT SIA 12.2449
81 5WHT SIA GAL 12.2449
82 1FFU CDP 12.2449
83 4RHS SIA SIA GAL 12.2449
84 6H39 FGY 13.2653
85 5IVE 6E8 13.2653
86 2YVJ NAI 14.2857
87 3H0L ADP 14.2857
88 1SG4 CO8 14.2857
89 3WG6 NDP 14.2857
90 5MDH NAD 14.2857
91 1S4M LUM 15.3061
92 1CSI CMX 15.3061
93 1CSI OAA 15.3061
94 5XVG 8FX 16.3265
95 3FWN 6PG 16.3265
96 3ORK AGS 16.3265
97 4C2C ALA VAL PRO ALA 17.3469
98 5AYT L6Y 17.3469
99 2X3F APC 17.3469
100 1Z06 GNP 17.3469
101 4C2C ALA ALA ALA 17.3469
102 5NUF NAD 18.3673
103 3EM0 CHD 19.3878
104 4LH0 GLV 19.3878
105 4WK0 ARG GLY ASP 20.4082
106 1REQ DCA 20.4082
107 1N62 MCN 20.4082
108 1L6O SER LEU LYS LEU MET THR THR VAL 22.1053
109 4XOQ F42 23.4694
110 5OVC ACE GLU ALA GLN THR ARG LEU 23.9583
111 5MZY 8EZ 25.5102
112 5VWK PRO ALA TRP ASP GLU THR ASN LEU 26.5306
113 6BJO DUY 26.5306
114 2XGT NSS 28.5714
115 4BCM T7Z 31.6327
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