Receptor
PDB id Resolution Class Description Source Keywords
1Y79 2 Å EC: 3.4.15.5 CRYSTAL STRUCTURE OF THE E.COLI DIPEPTIDYL CARBOXYPEPTIDASE DCP IN COMPLEX WITH A PEPTIDIC INHIBITOR ESCHERICHIA COLI HINGE BENDING; PEPTIDYL DIPEPTIDASE; CARBOXYPEPTIDASE; DCP; NEUROLYSIN; ACE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF THE E.COLI DIPEPTIDYL CARBOXYPEPTIDASE DCP: FURTHER INDICATION OF A LIGAND-DEPENDANT HINGE MOVEMENT MECHANISM J.MOL.BIOL. V. 349 99 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLY ASP 1:703;
Valid;
none;
ic50 = 12 uM
189.147 n/a O=C([...
LYS TRP 1:701;
Valid;
none;
ic50 = 9 uM
333.412 n/a O=C([...
ZN 1:700;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Y79 2 Å EC: 3.4.15.5 CRYSTAL STRUCTURE OF THE E.COLI DIPEPTIDYL CARBOXYPEPTIDASE DCP IN COMPLEX WITH A PEPTIDIC INHIBITOR ESCHERICHIA COLI HINGE BENDING; PEPTIDYL DIPEPTIDASE; CARBOXYPEPTIDASE; DCP; NEUROLYSIN; ACE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF THE E.COLI DIPEPTIDYL CARBOXYPEPTIDASE DCP: FURTHER INDICATION OF A LIGAND-DEPENDANT HINGE MOVEMENT MECHANISM J.MOL.BIOL. V. 349 99 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1Y79 ic50 = 12 uM GLY ASP n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1Y79 ic50 = 12 uM GLY ASP n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1Y79 ic50 = 12 uM GLY ASP n/a n/a
2 5L44 - K26 C25 H34 N3 O8 P CC[C@H](C)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLY ASP; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 GLY ASP 1 1
2 GLY PHE 0.425532 0.8125
3 GLY SER ASN SER 0.411765 0.725
4 GLY TYR 0.408163 0.710526
Ligand no: 2; Ligand: LYS TRP; Similar ligands found: 96
No: Ligand ECFP6 Tc MDL keys Tc
1 LYS TRP 1 1
2 LYS TRP LYS 0.797101 0.933333
3 PCA LYS TRP 0.616279 0.875
4 TYR GLU TRP 0.6 0.76
5 ASP GLU ASP LYS TRP ASP ASP PHE 0.56383 0.875
6 ASP TRP ASN 0.5625 0.74
7 GLU ASP ASN ASP TRP ASN 0.5625 0.74
8 ACE GLU TRP TRP TRP 0.560976 0.77551
9 TRP GLU GLU LEU 0.541176 0.795918
10 GLU LEU GLU LYS TRP ALA SER 0.534653 0.777778
11 ALA LEU ASP LYS TRP ASP 0.531915 0.823529
12 ARG LEU TRP SER 0.531915 0.694915
13 R59 0.526316 0.714286
14 R38 0.526316 0.714286
15 LYS ALN LYS 0.518519 0.804348
16 GLU ALA ASP LYS TRP GLN SER 0.509434 0.777778
17 GLU GLN ASP LYS TRP ALA SER 0.509434 0.777778
18 PCA GLN TRP 0.505495 0.795918
19 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.505376 0.711538
20 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.504673 0.7
21 GLU LEU ASP LYS TRP ALA SER 0.5 0.763636
22 GLU ASN ASP LYS TRP ALA SER 0.5 0.763636
23 TRP GLY 0.5 0.822222
24 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.5 0.724138
25 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.5 0.724138
26 GLU LEU ASP LYS TRP ALA ASN 0.495327 0.777778
27 MET ASN TRP ASN ILE 0.494505 0.685185
28 PCA ASN TRP 0.494505 0.730769
29 LYS LYS 0.492063 0.697674
30 TRP PRO TRP 0.488889 0.807692
31 ALA LEU ASP LYS TRP ALA SER 0.485437 0.763636
32 ALA LEU ASP LYS TRP GLN ASN 0.484536 0.84
33 GLU LEU ASP LYS TRP ALA GLY 0.481132 0.807692
34 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.481132 0.683333
35 LYS ALC LYS 0.480519 0.755556
36 GLY SER ASP PRO TRP LYS 0.477064 0.7
37 GLU LEU ASP ORN TRP ALA SER 0.477064 0.745455
38 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.475248 0.66129
39 ASP TRP GLU ILE VAL 0.47 0.745098
40 ASP SER TRP LYS ASP GLY CYS TYR 0.468468 0.736842
41 ALA VAL PRO TRP 0.463918 0.777778
42 LYS DAB LYS 0.463768 0.673913
43 TRP LEU PHE VAL GLN ARG ASP SER LYS GLU 0.463415 0.73913
44 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.46087 0.75
45 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.458716 0.650794
46 THR SER THR THR SER VAL ALA SER SER TRP 0.456311 0.690909
47 LTN 0.455882 0.681818
48 LYS HIS LYS 0.451219 0.829787
49 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.45098 0.690909
50 LYS TYR LYS 0.45 0.714286
51 LYS LYS LYS 0.449275 0.688889
52 LSW 0.446809 0.816327
53 X95 0.446809 0.816327
54 LYS GLN LYS 0.445946 0.659574
55 LYS HPE LYS 0.444444 0.755556
56 LYS DPP LYS 0.442857 0.659574
57 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.440945 0.724138
58 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.440678 0.640625
59 ILE ASP TRP PHE ASP GLY LYS ASP 0.439655 0.777778
60 TYR TRP ALA ALA ALA ALA 0.438776 0.705882
61 DTR 0.43662 0.644444
62 TRP 0.43662 0.644444
63 ASP SER LYS ASP VAL LYS GLU TRP TYR VAL ZN 0.434426 0.666667
64 LYS GLU LYS 0.432432 0.673913
65 ARG ARG ARG ARG SER TRP TYR 0.431193 0.634921
66 LYS CYS LYS 0.430556 0.645833
67 LYS ALA LYS 0.430556 0.673913
68 LYS SER LYS 0.430556 0.607843
69 VAL ASP SER LYS ASN THR SER SER TRP 0.429825 0.724138
70 LEU LEU GLU LEU ASP LYS TRP ALA NH2 0.426087 0.84
71 0ZN 0.425532 0.705882
72 LYS LYS LYS ALA 0.424658 0.673913
73 LYS ASP LYS 0.424658 0.659574
74 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.423077 0.666667
75 SER TRP PHE PRO 0.423077 0.711864
76 ILE ASP TRP PHE GLU GLY LYS GLU 0.421488 0.777778
77 ILE ASP TRP PHE ASP GLY LYS GLU 0.421488 0.777778
78 ALA TRP LEU PHE GLU ALA 0.420561 0.76
79 LYS LEU LYS 0.418919 0.632653
80 LYS VAL LYS 0.418919 0.645833
81 LYS NVA LYS 0.418919 0.645833
82 LYS ASN LYS 0.418919 0.62
83 LYS MET LYS 0.415584 0.607843
84 MET TYR TRP TYR PRO TYR 0.415254 0.666667
85 TR7 0.413333 0.617021
86 LYS NLE LYS 0.413333 0.632653
87 ASP ASN TRP GLN ASN GLY THR SER 0.410256 0.701754
88 GLU LEU ASP HOX TRP ALA SER 0.410256 0.661017
89 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.410256 0.633333
90 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.409091 0.688525
91 ACE ASN TRP GLU THR PHE 0.408696 0.666667
92 LYS THR LYS 0.407895 0.607843
93 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.407143 0.608696
94 ACE TRP ARG VAL PRO 0.40708 0.65625
95 GLU LEU ASP HIS TRP ALA SER 0.40678 0.672414
96 SER SER VAL VAL GLY VAL TRP TYR LEU 0.4 0.65
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Y79; Ligand: LYS TRP; Similar sites found: 39
This union binding pocket(no: 1) in the query (biounit: 1y79.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2XQ0 BES 0.0003259 0.47375 1.10759
2 4KX8 L2O VAL VAL ASP 0.0003924 0.4106 1.32353
3 3DWB RDF 0.0007145 0.46329 1.49254
4 4QHP 32Q 0.00009263 0.42127 1.61765
5 1FBL HTA 0.002296 0.43624 1.62162
6 1KAP GLY SER ASN SER 0.000128 0.4993 1.67015
7 4GAA BES 0.0008108 0.42261 1.80624
8 4DV8 0LX 0.0007596 0.49498 2.47148
9 4ZW3 4S9 0.00003239 0.56674 2.47191
10 3DBK RDF 0.0002699 0.41854 2.65781
11 2ZXG S23 0.00002149 0.5619 3.08824
12 3ZVS MLI 0.001014 0.45441 3.125
13 3HY9 098 0.006222 0.42646 3.16742
14 1YP1 LYS ASN LEU 0.008919 0.41015 3.46535
15 1SR7 MOF 0.0293 0.40832 3.4749
16 5AMC GLY NIY 0.009889 0.40328 3.49762
17 1MMQ RRS 0.0004129 0.4164 3.52941
18 4WZV E40 0.000768 0.48117 3.75
19 1ATL 0QI 0.003238 0.44613 3.9604
20 2W14 WR2 0.001788 0.41239 3.9604
21 4ARF IP8 GLY PRO ALA 0.0003282 0.43034 4.06091
22 3WV1 WHH 0.004582 0.46158 4.09357
23 1RM8 BAT 0.001004 0.45654 4.14201
24 3M6P BB2 0.002803 0.44155 4.14508
25 3AHO 3A2 0.0000004202 0.6464 4.43262
26 1QJI PKF 0.0001481 0.44202 4.5
27 4AR8 IP8 GLY PRO ALA 0.00008042 0.45642 5.32995
28 1Q3A NGH 0.001819 0.43828 5.45455
29 5WB6 9ZM 0.02074 0.41121 5.7377
30 4IN9 SER TRP PHE PRO 0.004952 0.42949 6.0241
31 1RL4 BRR 0.009663 0.40844 6.38298
32 3HBV ALA LYS ALA SER GLN ALA ALA 0.0007775 0.4332 8.00866
33 1BKC INN 0.0006894 0.43578 9.76562
34 3UTU 1TS 0.04051 0.40306 10.4247
35 4DD8 BAT 0.004158 0.41348 11.5385
36 4B52 RDF 0.0001959 0.44986 13.1579
37 1YAG ATP 0.01809 0.41 13.6
38 5A0R ACE GLU VAL ASN PRO 0.01247 0.42259 13.6364
39 4GYW UDP 0.02385 0.41416 42.8571
Pocket No.: 2; Query (leader) PDB : 1Y79; Ligand: GLY ASP; Similar sites found: 10
This union binding pocket(no: 2) in the query (biounit: 1y79.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4ZW3 4S9 0.0106 0.45774 2.47191
2 2ZXG S23 0.009071 0.45089 3.08824
3 5FBF DCM 0.008107 0.40173 3.37079
4 2WPF FAD 0.04323 0.41503 3.43434
5 2WPF WPF 0.04383 0.41503 3.43434
6 5AMC GLY NIY 0.00003677 0.43083 3.49762
7 4CW5 FMN 0.01345 0.41711 3.96476
8 5AYI BGC 0.01163 0.40055 4.37637
9 3AHO 3A2 0.0001227 0.53494 4.43262
10 4DXJ IPE 0.009303 0.43072 8.01105
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