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
188.139 n/a O=C([...
LYS TRP 1:701;
 Valid;
 none;
 ic50 = 9 uM
332.404 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 (2D)
Ligand no: 1; Ligand: GLY ASP; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 GLY ASP 1 1
2 GLY LEU 0.526316 0.805556
3 GLY MET 0.47619 0.707317
4 GLY TYR 0.408163 0.775
Ligand no: 2; Ligand: LYS TRP; Similar ligands found: 59
No: Ligand ECFP6 Tc MDL keys Tc
1 LYS TRP 1 1
2 LYS TRP LYS 0.614458 0.93617
3 PCA LYS TRP 0.6 0.88
4 ASP GLU ASP LYS TRP ASP ASP PHE 0.544554 0.88
5 TYR GLU TRP 0.538462 0.75
6 GLU ASP ASN ASP TRP ASN 0.535714 0.745098
7 ACE GLU TRP TRP TRP 0.534884 0.745098
8 ARG VAL LYS GLU LYS TYR GLN HIS LEU TRP 0.51 0.722222
9 ASP TRP ASN 0.505747 0.745098
10 PCA GLN TRP 0.505376 0.8
11 LYS LYS 0.5 0.717391
12 ALA LEU ASP LYS TRP ASP 0.495146 0.830189
13 PCA ASN TRP 0.494624 0.735849
14 TRP 0.492958 0.688889
15 DTR 0.492958 0.688889
16 LTN 0.492754 0.727273
17 TRP GLY 0.487179 0.891304
18 GLY SER ASP PRO TRP LYS 0.473684 0.721311
19 TR7 0.466667 0.625
20 R59 0.463415 0.755102
21 R38 0.463415 0.755102
22 MET ASN TRP ASN ILE 0.463158 0.690909
23 ALA LEU ASP LYS TRP ALA SER 0.455357 0.785714
24 PRO SER ARG TRP 0.448598 0.745763
25 TRP PRO TRP 0.447917 0.763636
26 VAL GLY LEU TRP LYS SER 0.447619 0.777778
27 TRP GLU GLU LEU 0.446809 0.784314
28 GLU ALA ASP LYS TRP GLN SER 0.444444 0.814815
29 GLU ASN ASP LYS TRP ALA SER 0.444444 0.8
30 GLU LEU GLU LYS TRP ALA SER 0.443478 0.8
31 ALA LEU ASP LYS TRP GLN ASN 0.443396 0.846154
32 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.441176 0.703704
33 GLU GLN ASP LYS TRP ALA SER 0.440678 0.814815
34 GLU LEU ASP LYS TRP ALA ASN 0.440678 0.8
35 PRO GLY LEU TRP 0.436893 0.830189
36 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.436508 0.758621
37 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.436508 0.758621
38 PRO GLY LEU TRP LYS SER 0.435897 0.830189
39 ARG LEU TRP SER 0.433962 0.728814
40 GLU LEU ASP LYS TRP ALA SER 0.432203 0.785714
41 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.429752 0.733333
42 X95 0.428571 0.895833
43 LSW 0.428571 0.895833
44 ALA VAL PRO TRP 0.427184 0.754386
45 THR SER THR THR SER VAL ALA SER SER TRP 0.425926 0.714286
46 ILE ASP TRP PHE ASP GLY LYS ASP 0.422764 0.8
47 LYS GLN TRP LEU VAL TRP LEU PHE LEU 0.419355 0.830189
48 GLU LEU ASP LYS TRP ALA GLY 0.418803 0.830189
49 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.418182 0.693548
50 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.416 0.721311
51 0ZN 0.408163 0.711538
52 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.407407 0.696429
53 ASP TRP GLU ILE VAL 0.407407 0.735849
54 ILE ASP TRP PHE ASP GLY LYS GLU 0.40625 0.8
55 ILE ASP TRP PHE GLU GLY LYS GLU 0.40625 0.8
56 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.404762 0.77193
57 ASP SER TRP LYS ASP GLY CYS TYR 0.4 0.745763
58 GLU LEU ASP ORN TRP ALA SER 0.4 0.767857
59 TSR 0.4 0.644444
Similar Ligands (3D)
Ligand no: 1; Ligand: GLY ASP; Similar ligands found: 61
No: Ligand Similarity coefficient
1 FLC 0.9594
2 NCD 0.9542
3 ALA LEU 0.9420
4 1AL 0.9406
5 AOR 0.9372
6 CIT 0.9365
7 TRA 0.9353
8 ICT 0.9258
9 TRC 0.9160
10 NLQ 0.9144
11 HCA 0.9139
12 NLG 0.9106
13 ATH 0.9080
14 NTC 0.9074
15 0FA 0.9055
16 5UK 0.9033
17 OW7 0.9025
18 V6F 0.9003
19 NFQ 0.8996
20 AN0 0.8983
21 EKN 0.8976
22 NIG 0.8968
23 GV9 0.8966
24 3MF 0.8947
25 KDO 0.8943
26 GLY PRO 0.8934
27 HJ7 0.8926
28 XQB 0.8921
29 HCT 0.8906
30 VPR 0.8903
31 GTC 0.8871
32 8WQ 0.8845
33 NQM 0.8843
34 BRR 0.8837
35 4WK 0.8825
36 ALA PRO 0.8822
37 7A2 0.8818
38 AME 0.8816
39 OEM 0.8802
40 G88 0.8793
41 3S4 0.8786
42 7QD 0.8774
43 5XW 0.8769
44 DG2 0.8758
45 SC2 0.8756
46 7UC 0.8742
47 43W 0.8726
48 7A3 0.8724
49 1N4 0.8702
50 0CG 0.8666
51 3R9 0.8657
52 PCV 0.8654
53 GBN 0.8649
54 XEN 0.8621
55 SER THR 0.8620
56 6PR 0.8612
57 TSA 0.8592
58 E79 0.8590
59 IPM 0.8581
60 SF6 0.8569
61 MIC 0.8529
Ligand no: 2; Ligand: LYS TRP; 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 : 1Y79; Ligand: LYS TRP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1y79.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1Y79; Ligand: GLY ASP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1y79.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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