Receptor
PDB id Resolution Class Description Source Keywords
3FED 1.29 Å EC: 3.4.17.21 THE HIGH RESOLUTION STRUCTURE OF HUMAN GLUTAMATE CARBOXYPEPT (GCPIII/NAALADASE II) IN COMPLEX WITH A TRANSITION STATE ANG LU-GLU HOMO SAPIENS METALLOPEPTIDASE BIMETALLIC ACTIVE SITE N-GLYCOSYLATION CCATION CHLORIDE ANION ZINC IONS CARBOXYPEPTIDASE DIPEPTGLYCOPROTEIN HYDROLASE MEMBRANE METAL-BINDING METALLOPRMULTIFUNCTIONAL ENZYME PROTEASE SIGNAL-ANCHOR TRANSMEMBR
Ref.: STRUCTURAL INSIGHT INTO THE EVOLUTIONARY AND PHARMA HOMOLOGY OF GLUTAMATE CARBOXYPEPTIDASES II AND III FEBS J. V. 276 4448 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BIX A:1;
 Valid;
 none;
 Ki = 34.6 nM
311.226 C10 H18 N O8 P C(CC(...
CA A:1755;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
CL A:1754;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
NAG A:1756;
A:1757;
A:1758;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG B:1;
 Part of Protein;
 none;
 submit data
408.404 n/a O=C(N...
ZN A:1751;
A:1752;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FED 1.29 Å EC: 3.4.17.21 THE HIGH RESOLUTION STRUCTURE OF HUMAN GLUTAMATE CARBOXYPEPT (GCPIII/NAALADASE II) IN COMPLEX WITH A TRANSITION STATE ANG LU-GLU HOMO SAPIENS METALLOPEPTIDASE BIMETALLIC ACTIVE SITE N-GLYCOSYLATION CCATION CHLORIDE ANION ZINC IONS CARBOXYPEPTIDASE DIPEPTGLYCOPROTEIN HYDROLASE MEMBRANE METAL-BINDING METALLOPRMULTIFUNCTIONAL ENZYME PROTEASE SIGNAL-ANCHOR TRANSMEMBR
Ref.: STRUCTURAL INSIGHT INTO THE EVOLUTIONARY AND PHARMA HOMOLOGY OF GLUTAMATE CARBOXYPEPTIDASES II AND III FEBS J. V. 276 4448 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3FEE Ki = 230 nM QUS C5 H7 N3 O5 C([C@@H](C....
2 3FED Ki = 34.6 nM BIX C10 H18 N O8 P C(CC(=O)O)....
70% Homology Family (55)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3D7F ic50 = 0.5 nM YBY C15 H17 I N2 O8 c1cc(c(cc1....
2 3BI0 ic50 = 14 nM BIX C10 H18 N O8 P C(CC(=O)O)....
3 6H7Z ic50 = 0.075 nM FVW C18 H23 F N4 O8 CN(c1ccc(n....
4 6FE5 - D6E C12 H20 N2 O7 CC(C)C[C@@....
5 4OC3 Ki = 5.3 nM 2QP C21 H24 I N3 O7 c1cc(oc1)C....
6 4MCR - 29D C34 H40 N10 O15 c1cc(ccc1C....
7 2XEF Ki = 0.145 nM AR8 C37 H60 N8 O19 c1cc(c(cc1....
8 4OC2 Ki = 5.3 nM 2QQ C19 H22 I N3 O6 C#CC[C@@H]....
9 2PVV ic50 = 438 uM OSE C3 H7 N O6 S C([C@@H](C....
10 2PVW ic50 = 0.3 nM G88 C6 H11 O7 P C(CC(=O)O)....
11 4OC1 Ki = 254 nM 2QS C19 H24 I N3 O7 c1cc(ccc1C....
12 4P4D ic50 = 1800 nM 2GR C14 H19 N2 O8 P c1ccc(cc1)....
13 4MCS - ASP C4 H7 N O4 C([C@@H](C....
14 3SJE - SDR C15 H26 N2 O6 CCCCCCC[C@....
15 4X3R Ki = 0.0086 nM 686 C60 H59 Br N8 O14 c1cc(ccc1C....
16 4P4J ic50 = 700 nM 2H9 C15 H19 N2 O10 P c1ccc(cc1)....
17 3D7D ic50 = 14 nM FBD C16 H19 F N2 O7 S c1cc(ccc1C....
18 4OC5 Ki = 85 nM 2QM C22 H24 I N3 O7 c1cc(ccc1[....
19 2C6C ic50 = 30 nM 24I C13 H16 I O6 P c1cc(ccc1C....
20 4P4B ic50 = 14 nM 2G2 C13 H22 N3 O12 P C(CC(=O)N[....
21 3D7G ic50 = 17 nM MUD C10 H16 N2 O7 S CSC[C@@H](....
22 3SJF Ki = 23 nM JRG C19 H26 I N3 O6 S CSCC[C@@H]....
23 3BI1 ic50 = 0.12 nM 3BI C25 H31 N8 O9 P C[N@](Cc1c....
24 4P4I ic50 = 35 nM 2G5 C15 H19 N2 O10 P c1ccc(cc1)....
25 4P44 ic50 = 16 nM 2F7 C21 H29 F N3 O11 P CC[C@@H](C....
26 5D29 ic50 = 97 nM 5Q1 C13 H15 N O6 c1cc(ccc1C....
27 5OF0 - 9TB C19 H24 F N3 O8 c1cc(ccc1C....
28 3SJG - SDR C15 H26 N2 O6 CCCCCCC[C@....
29 5F09 - BC8 C11 H15 N O10 C(CC(=O)O)....
30 4P4F ic50 = 168 nM 2GB C18 H20 N O7 P c1ccc(cc1)....
31 4MCQ - 29C C29 H33 N9 O12 c1cc(ccc1C....
32 2XEG Ki = 0.02 nM CI9 C29 H46 N8 O15 c1cc(c(cc1....
33 2OR4 ic50 = 9.5 uM QUS C5 H7 N3 O5 C([C@@H](C....
34 2XEJ Ki = 1.34 nM OKD C24 H41 N5 O12 COCCOCCOCC....
35 4P45 ic50 = 16 nM 2F9 C20 H27 F N3 O11 P CC(C)[C@@H....
36 3D7H ic50 = 0.06 nM YC2 C19 H24 I N3 O8 c1cc(ccc1C....
37 4P4E ic50 = 180 nM 2G4 C15 H22 N O7 P c1ccc(cc1)....
38 6H7Y ic50 = 0.35 nM FVZ C18 H22 F N3 O8 c1cc(ccc1N....
39 2JBJ Ki = 0.2 nM G88 C6 H11 O7 P C(CC(=O)O)....
40 2XEI Ki = 0.024 nM ARK C25 H36 N8 O13 c1cc(c(cc1....
41 6HKJ ic50 = 0.99 nM G8W C17 H21 F N4 O8 c1cc(ncc1N....
42 3BXM - ACE ASP GLU n/a n/a
43 6S1X ic50 = 107 nM KRZ C20 H25 I N4 O9 c1cc(ccc1C....
44 3BHX ic50 = 0.7 nM BHX C9 H15 O8 P C(CC(=O)O)....
45 4OC4 Ki = 105 nM 2QN C22 H25 I N4 O6 c1cc(ccc1C....
46 5ELY ic50 = 44 nM 5PU C13 H15 N O6 c1cc(ccc1C....
47 4OC0 Ki = 318 nM 2R7 C18 H22 I N3 O6 c1cc(ccc1C....
48 4MCP - 28Z C24 H26 N8 O9 c1cc(ccc1C....
49 3SJX - QRG C11 H18 N2 O6 S CC(=O)N[C@....
50 6RBC ic50 = 3.97 nM JX5 C20 H25 I N4 O9 c1cc(ccc1C....
51 6HKZ ic50 = 0.13 nM GBZ C26 H30 F N5 O9 c1ccc(cc1)....
52 3IWW Ki = 11 nM YZE C19 H24 I N3 O6 C=CC[C@@H]....
53 3RBU Ki = 370 pM G88 C6 H11 O7 P C(CC(=O)O)....
54 3FEE Ki = 230 nM QUS C5 H7 N3 O5 C([C@@H](C....
55 3FED Ki = 34.6 nM BIX C10 H18 N O8 P C(CC(=O)O)....
50% Homology Family (55)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3D7F ic50 = 0.5 nM YBY C15 H17 I N2 O8 c1cc(c(cc1....
2 3BI0 ic50 = 14 nM BIX C10 H18 N O8 P C(CC(=O)O)....
3 6H7Z ic50 = 0.075 nM FVW C18 H23 F N4 O8 CN(c1ccc(n....
4 6FE5 - D6E C12 H20 N2 O7 CC(C)C[C@@....
5 4OC3 Ki = 5.3 nM 2QP C21 H24 I N3 O7 c1cc(oc1)C....
6 4MCR - 29D C34 H40 N10 O15 c1cc(ccc1C....
7 2XEF Ki = 0.145 nM AR8 C37 H60 N8 O19 c1cc(c(cc1....
8 4OC2 Ki = 5.3 nM 2QQ C19 H22 I N3 O6 C#CC[C@@H]....
9 2PVV ic50 = 438 uM OSE C3 H7 N O6 S C([C@@H](C....
10 2PVW ic50 = 0.3 nM G88 C6 H11 O7 P C(CC(=O)O)....
11 4OC1 Ki = 254 nM 2QS C19 H24 I N3 O7 c1cc(ccc1C....
12 4P4D ic50 = 1800 nM 2GR C14 H19 N2 O8 P c1ccc(cc1)....
13 4MCS - ASP C4 H7 N O4 C([C@@H](C....
14 3SJE - SDR C15 H26 N2 O6 CCCCCCC[C@....
15 4X3R Ki = 0.0086 nM 686 C60 H59 Br N8 O14 c1cc(ccc1C....
16 4P4J ic50 = 700 nM 2H9 C15 H19 N2 O10 P c1ccc(cc1)....
17 3D7D ic50 = 14 nM FBD C16 H19 F N2 O7 S c1cc(ccc1C....
18 4OC5 Ki = 85 nM 2QM C22 H24 I N3 O7 c1cc(ccc1[....
19 2C6C ic50 = 30 nM 24I C13 H16 I O6 P c1cc(ccc1C....
20 4P4B ic50 = 14 nM 2G2 C13 H22 N3 O12 P C(CC(=O)N[....
21 3D7G ic50 = 17 nM MUD C10 H16 N2 O7 S CSC[C@@H](....
22 3SJF Ki = 23 nM JRG C19 H26 I N3 O6 S CSCC[C@@H]....
23 3BI1 ic50 = 0.12 nM 3BI C25 H31 N8 O9 P C[N@](Cc1c....
24 4P4I ic50 = 35 nM 2G5 C15 H19 N2 O10 P c1ccc(cc1)....
25 4P44 ic50 = 16 nM 2F7 C21 H29 F N3 O11 P CC[C@@H](C....
26 5D29 ic50 = 97 nM 5Q1 C13 H15 N O6 c1cc(ccc1C....
27 5OF0 - 9TB C19 H24 F N3 O8 c1cc(ccc1C....
28 3SJG - SDR C15 H26 N2 O6 CCCCCCC[C@....
29 5F09 - BC8 C11 H15 N O10 C(CC(=O)O)....
30 4P4F ic50 = 168 nM 2GB C18 H20 N O7 P c1ccc(cc1)....
31 4MCQ - 29C C29 H33 N9 O12 c1cc(ccc1C....
32 2XEG Ki = 0.02 nM CI9 C29 H46 N8 O15 c1cc(c(cc1....
33 2OR4 ic50 = 9.5 uM QUS C5 H7 N3 O5 C([C@@H](C....
34 2XEJ Ki = 1.34 nM OKD C24 H41 N5 O12 COCCOCCOCC....
35 4P45 ic50 = 16 nM 2F9 C20 H27 F N3 O11 P CC(C)[C@@H....
36 3D7H ic50 = 0.06 nM YC2 C19 H24 I N3 O8 c1cc(ccc1C....
37 4P4E ic50 = 180 nM 2G4 C15 H22 N O7 P c1ccc(cc1)....
38 6H7Y ic50 = 0.35 nM FVZ C18 H22 F N3 O8 c1cc(ccc1N....
39 2JBJ Ki = 0.2 nM G88 C6 H11 O7 P C(CC(=O)O)....
40 2XEI Ki = 0.024 nM ARK C25 H36 N8 O13 c1cc(c(cc1....
41 6HKJ ic50 = 0.99 nM G8W C17 H21 F N4 O8 c1cc(ncc1N....
42 3BXM - ACE ASP GLU n/a n/a
43 6S1X ic50 = 107 nM KRZ C20 H25 I N4 O9 c1cc(ccc1C....
44 3BHX ic50 = 0.7 nM BHX C9 H15 O8 P C(CC(=O)O)....
45 4OC4 Ki = 105 nM 2QN C22 H25 I N4 O6 c1cc(ccc1C....
46 5ELY ic50 = 44 nM 5PU C13 H15 N O6 c1cc(ccc1C....
47 4OC0 Ki = 318 nM 2R7 C18 H22 I N3 O6 c1cc(ccc1C....
48 4MCP - 28Z C24 H26 N8 O9 c1cc(ccc1C....
49 3SJX - QRG C11 H18 N2 O6 S CC(=O)N[C@....
50 6RBC ic50 = 3.97 nM JX5 C20 H25 I N4 O9 c1cc(ccc1C....
51 6HKZ ic50 = 0.13 nM GBZ C26 H30 F N5 O9 c1ccc(cc1)....
52 3IWW Ki = 11 nM YZE C19 H24 I N3 O6 C=CC[C@@H]....
53 3RBU Ki = 370 pM G88 C6 H11 O7 P C(CC(=O)O)....
54 3FEE Ki = 230 nM QUS C5 H7 N3 O5 C([C@@H](C....
55 3FED Ki = 34.6 nM BIX C10 H18 N O8 P C(CC(=O)O)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BIX; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 BIX 1 1
2 BHX 0.636364 0.763158
3 G88 0.522727 0.634146
4 56W 0.451613 0.863636
5 24I 0.440678 0.630435
6 DGL 0.418605 0.631579
7 GGL 0.418605 0.631579
8 GLU 0.418605 0.631579
Similar Ligands (3D)
Ligand no: 1; Ligand: BIX; 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 : 3FED; Ligand: BIX; 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: 3fed.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3FED; Ligand: BIX; 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: 3fed.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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