Receptor
PDB id Resolution Class Description Source Keywords
3RBU 1.6 Å EC: 3.4.17.21 N-TERMINALLY AVITEV-TAGGED HUMAN GLUTAMATE CARBOXYPEPTIDASE COMPLEX WITH 2-PMPA HOMO SAPIENS PEPTIDASE BIOTINYLATION EXTRACELLULAR HYDROLASE-HYDROLASEINHIBITOR COMPLEX
Ref.: EFFICIENT AND VERSATILE ONE-STEP AFFINITY PURIFICAT VIVO BIOTINYLATED PROTEINS: EXPRESSION, CHARACTERIZ STRUCTURE ANALYSIS OF RECOMBINANT HUMAN GLUTAMATE CARBOXYPEPTIDASE II. PROTEIN EXPR.PURIF. V. 82 106 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1753;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
CL A:1754;
Invalid;
none;
submit data
35.453 Cl [Cl-]
G88 A:1800;
Valid;
none;
Ki = 370 pM
226.121 C6 H11 O7 P C(CC(...
NAG A:1757;
A:1759;
A:1760;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG A:1755;
A:1758;
Invalid;
Invalid;
none;
none;
submit data
408.404 n/a O=C(N...
NAG NAG BMA A:1761;
Invalid;
none;
submit data
570.545 n/a O=C(N...
NAG NAG BMA MAN A:1763;
Invalid;
none;
submit data
732.686 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
4X3R 1.86 Å EC: 3.4.17.21 AVI-GCPII STRUCTURE IN COMPLEX WITH FITC-CONJUGATED GCPII-SP INHIBITOR HOMO SAPIENS GLYCOPROTEIN METALLOPEPTIDASE INHIBITOR HYDROLASE
Ref.: DESIGN OF HIGHLY POTENT UREA-BASED, EXOSITE-BINDING INHIBITORS SELECTIVE FOR GLUTAMATE CARBOXYPEPTIDASE J.MED.CHEM. V. 58 4357 2015
Members (45)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 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 4OC3 Ki = 5.3 nM 2QP C21 H24 I N3 O7 c1cc(oc1)C....
4 4MCR - 29D C34 H40 N10 O15 c1cc(ccc1C....
5 2XEF Ki = 0.145 nM AR8 C37 H60 N8 O19 c1cc(c(cc1....
6 4OC2 Ki = 5.3 nM 2QQ C19 H22 I N3 O6 C#CC[C@@H]....
7 2PVV ic50 = 438 uM OSE C3 H7 N O6 S C([C@@H](C....
8 2PVW ic50 = 0.3 nM G88 C6 H11 O7 P C(CC(=O)O)....
9 4OC1 Ki = 254 nM 2QS C19 H24 I N3 O7 c1cc(ccc1C....
10 4P4D ic50 = 1800 nM 2GR C14 H19 N2 O8 P c1ccc(cc1)....
11 4MCS - ASP C4 H7 N O4 C([C@@H](C....
12 3SJE - SDR C15 H26 N2 O6 CCCCCCC[C@....
13 4X3R Ki = 0.0086 nM 686 C60 H59 Br N8 O14 c1cc(ccc1C....
14 4P4J ic50 = 700 nM 2H9 C15 H19 N2 O10 P c1ccc(cc1)....
15 3D7D ic50 = 14 nM FBD C16 H19 F N2 O7 S c1cc(ccc1C....
16 4OC5 Ki = 85 nM 2QM C22 H24 I N3 O7 c1cc(ccc1[....
17 2C6C ic50 = 30 nM 24I C13 H16 I O6 P c1cc(ccc1C....
18 4P4B ic50 = 14 nM 2G2 C13 H22 N3 O12 P C(CC(=O)N[....
19 3D7G ic50 = 17 nM MUD C10 H16 N2 O7 S CSC[C@@H](....
20 3SJF Ki = 29 nM JRG C19 H26 I N3 O6 S CSCC[C@@H]....
21 3BI1 ic50 = 0.12 nM 3BI C25 H31 N8 O9 P C[N@](Cc1c....
22 4P4I ic50 = 35 nM 2G5 C15 H19 N2 O10 P c1ccc(cc1)....
23 4P44 ic50 = 16 nM 2F7 C21 H29 F N3 O11 P CC[C@@H](C....
24 5D29 ic50 = 97 nM 5Q1 C13 H15 N O6 c1cc(ccc1C....
25 3SJG - SDR C15 H26 N2 O6 CCCCCCC[C@....
26 5F09 - BC8 C11 H15 N O10 C(CC(=O)O)....
27 4P4F ic50 = 168 nM 2GB C18 H20 N O7 P c1ccc(cc1)....
28 4MCQ - 29C C29 H33 N9 O12 c1cc(ccc1C....
29 2XEG Ki = 0.02 nM CI9 C29 H46 N8 O15 c1cc(c(cc1....
30 2OR4 ic50 = 9.5 uM QUS C5 H7 N3 O5 C([C@@H](C....
31 2XEJ Ki = 1.34 nM OKD C24 H41 N5 O12 COCCOCCOCC....
32 4P45 ic50 = 16 nM 2F9 C20 H27 F N3 O11 P CC(C)[C@@H....
33 3D7H ic50 = 0.06 nM YC2 C19 H24 I N3 O8 c1cc(ccc1C....
34 4P4E ic50 = 180 nM 2G4 C15 H22 N O7 P c1ccc(cc1)....
35 2JBJ Ki = 0.2 nM G88 C6 H11 O7 P C(CC(=O)O)....
36 2XEI Ki = 0.024 nM ARK C25 H36 N8 O13 c1cc(c(cc1....
37 3BXM - ACE ASP GLU n/a n/a
38 3BHX ic50 = 0.7 nM BHX C9 H15 O8 P C(CC(=O)O)....
39 4OC4 Ki = 105 nM 2QN C22 H25 I N4 O6 c1cc(ccc1C....
40 5ELY ic50 = 44 nM 5PU C13 H15 N O6 c1cc(ccc1C....
41 4OC0 Ki = 318 nM 2R7 C18 H22 I N3 O6 c1cc(ccc1C....
42 4MCP - 28Z C24 H26 N8 O9 c1cc(ccc1C....
43 3SJX - QRG C11 H18 N2 O6 S CC(=O)N[C@....
44 3IWW Ki = 11 nM YZE C19 H24 I N3 O6 C=CC[C@@H]....
45 3RBU Ki = 370 pM G88 C6 H11 O7 P C(CC(=O)O)....
70% Homology Family (47)
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 4OC3 Ki = 5.3 nM 2QP C21 H24 I N3 O7 c1cc(oc1)C....
4 4MCR - 29D C34 H40 N10 O15 c1cc(ccc1C....
5 2XEF Ki = 0.145 nM AR8 C37 H60 N8 O19 c1cc(c(cc1....
6 4OC2 Ki = 5.3 nM 2QQ C19 H22 I N3 O6 C#CC[C@@H]....
7 2PVV ic50 = 438 uM OSE C3 H7 N O6 S C([C@@H](C....
8 2PVW ic50 = 0.3 nM G88 C6 H11 O7 P C(CC(=O)O)....
9 4OC1 Ki = 254 nM 2QS C19 H24 I N3 O7 c1cc(ccc1C....
10 4P4D ic50 = 1800 nM 2GR C14 H19 N2 O8 P c1ccc(cc1)....
11 4MCS - ASP C4 H7 N O4 C([C@@H](C....
12 3SJE - SDR C15 H26 N2 O6 CCCCCCC[C@....
13 4X3R Ki = 0.0086 nM 686 C60 H59 Br N8 O14 c1cc(ccc1C....
14 4P4J ic50 = 700 nM 2H9 C15 H19 N2 O10 P c1ccc(cc1)....
15 3D7D ic50 = 14 nM FBD C16 H19 F N2 O7 S c1cc(ccc1C....
16 4OC5 Ki = 85 nM 2QM C22 H24 I N3 O7 c1cc(ccc1[....
17 2C6C ic50 = 30 nM 24I C13 H16 I O6 P c1cc(ccc1C....
18 4P4B ic50 = 14 nM 2G2 C13 H22 N3 O12 P C(CC(=O)N[....
19 3D7G ic50 = 17 nM MUD C10 H16 N2 O7 S CSC[C@@H](....
20 3SJF Ki = 29 nM JRG C19 H26 I N3 O6 S CSCC[C@@H]....
21 3BI1 ic50 = 0.12 nM 3BI C25 H31 N8 O9 P C[N@](Cc1c....
22 4P4I ic50 = 35 nM 2G5 C15 H19 N2 O10 P c1ccc(cc1)....
23 4P44 ic50 = 16 nM 2F7 C21 H29 F N3 O11 P CC[C@@H](C....
24 5D29 ic50 = 97 nM 5Q1 C13 H15 N O6 c1cc(ccc1C....
25 3SJG - SDR C15 H26 N2 O6 CCCCCCC[C@....
26 5F09 - BC8 C11 H15 N O10 C(CC(=O)O)....
27 4P4F ic50 = 168 nM 2GB C18 H20 N O7 P c1ccc(cc1)....
28 4MCQ - 29C C29 H33 N9 O12 c1cc(ccc1C....
29 2XEG Ki = 0.02 nM CI9 C29 H46 N8 O15 c1cc(c(cc1....
30 2OR4 ic50 = 9.5 uM QUS C5 H7 N3 O5 C([C@@H](C....
31 2XEJ Ki = 1.34 nM OKD C24 H41 N5 O12 COCCOCCOCC....
32 4P45 ic50 = 16 nM 2F9 C20 H27 F N3 O11 P CC(C)[C@@H....
33 3D7H ic50 = 0.06 nM YC2 C19 H24 I N3 O8 c1cc(ccc1C....
34 4P4E ic50 = 180 nM 2G4 C15 H22 N O7 P c1ccc(cc1)....
35 2JBJ Ki = 0.2 nM G88 C6 H11 O7 P C(CC(=O)O)....
36 2XEI Ki = 0.024 nM ARK C25 H36 N8 O13 c1cc(c(cc1....
37 3BXM - ACE ASP GLU n/a n/a
38 3BHX ic50 = 0.7 nM BHX C9 H15 O8 P C(CC(=O)O)....
39 4OC4 Ki = 105 nM 2QN C22 H25 I N4 O6 c1cc(ccc1C....
40 5ELY ic50 = 44 nM 5PU C13 H15 N O6 c1cc(ccc1C....
41 4OC0 Ki = 318 nM 2R7 C18 H22 I N3 O6 c1cc(ccc1C....
42 4MCP - 28Z C24 H26 N8 O9 c1cc(ccc1C....
43 3SJX - QRG C11 H18 N2 O6 S CC(=O)N[C@....
44 3IWW Ki = 11 nM YZE C19 H24 I N3 O6 C=CC[C@@H]....
45 3RBU Ki = 370 pM G88 C6 H11 O7 P C(CC(=O)O)....
46 3FEE Ki = 230 nM QUS C5 H7 N3 O5 C([C@@H](C....
47 3FED Ki = 34.6 nM BIX C10 H18 N O8 P C(CC(=O)O)....
50% Homology Family (47)
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 4OC3 Ki = 5.3 nM 2QP C21 H24 I N3 O7 c1cc(oc1)C....
4 4MCR - 29D C34 H40 N10 O15 c1cc(ccc1C....
5 2XEF Ki = 0.145 nM AR8 C37 H60 N8 O19 c1cc(c(cc1....
6 4OC2 Ki = 5.3 nM 2QQ C19 H22 I N3 O6 C#CC[C@@H]....
7 2PVV ic50 = 438 uM OSE C3 H7 N O6 S C([C@@H](C....
8 2PVW ic50 = 0.3 nM G88 C6 H11 O7 P C(CC(=O)O)....
9 4OC1 Ki = 254 nM 2QS C19 H24 I N3 O7 c1cc(ccc1C....
10 4P4D ic50 = 1800 nM 2GR C14 H19 N2 O8 P c1ccc(cc1)....
11 4MCS - ASP C4 H7 N O4 C([C@@H](C....
12 3SJE - SDR C15 H26 N2 O6 CCCCCCC[C@....
13 4X3R Ki = 0.0086 nM 686 C60 H59 Br N8 O14 c1cc(ccc1C....
14 4P4J ic50 = 700 nM 2H9 C15 H19 N2 O10 P c1ccc(cc1)....
15 3D7D ic50 = 14 nM FBD C16 H19 F N2 O7 S c1cc(ccc1C....
16 4OC5 Ki = 85 nM 2QM C22 H24 I N3 O7 c1cc(ccc1[....
17 2C6C ic50 = 30 nM 24I C13 H16 I O6 P c1cc(ccc1C....
18 4P4B ic50 = 14 nM 2G2 C13 H22 N3 O12 P C(CC(=O)N[....
19 3D7G ic50 = 17 nM MUD C10 H16 N2 O7 S CSC[C@@H](....
20 3SJF Ki = 29 nM JRG C19 H26 I N3 O6 S CSCC[C@@H]....
21 3BI1 ic50 = 0.12 nM 3BI C25 H31 N8 O9 P C[N@](Cc1c....
22 4P4I ic50 = 35 nM 2G5 C15 H19 N2 O10 P c1ccc(cc1)....
23 4P44 ic50 = 16 nM 2F7 C21 H29 F N3 O11 P CC[C@@H](C....
24 5D29 ic50 = 97 nM 5Q1 C13 H15 N O6 c1cc(ccc1C....
25 3SJG - SDR C15 H26 N2 O6 CCCCCCC[C@....
26 5F09 - BC8 C11 H15 N O10 C(CC(=O)O)....
27 4P4F ic50 = 168 nM 2GB C18 H20 N O7 P c1ccc(cc1)....
28 4MCQ - 29C C29 H33 N9 O12 c1cc(ccc1C....
29 2XEG Ki = 0.02 nM CI9 C29 H46 N8 O15 c1cc(c(cc1....
30 2OR4 ic50 = 9.5 uM QUS C5 H7 N3 O5 C([C@@H](C....
31 2XEJ Ki = 1.34 nM OKD C24 H41 N5 O12 COCCOCCOCC....
32 4P45 ic50 = 16 nM 2F9 C20 H27 F N3 O11 P CC(C)[C@@H....
33 3D7H ic50 = 0.06 nM YC2 C19 H24 I N3 O8 c1cc(ccc1C....
34 4P4E ic50 = 180 nM 2G4 C15 H22 N O7 P c1ccc(cc1)....
35 2JBJ Ki = 0.2 nM G88 C6 H11 O7 P C(CC(=O)O)....
36 2XEI Ki = 0.024 nM ARK C25 H36 N8 O13 c1cc(c(cc1....
37 3BXM - ACE ASP GLU n/a n/a
38 3BHX ic50 = 0.7 nM BHX C9 H15 O8 P C(CC(=O)O)....
39 4OC4 Ki = 105 nM 2QN C22 H25 I N4 O6 c1cc(ccc1C....
40 5ELY ic50 = 44 nM 5PU C13 H15 N O6 c1cc(ccc1C....
41 4OC0 Ki = 318 nM 2R7 C18 H22 I N3 O6 c1cc(ccc1C....
42 4MCP - 28Z C24 H26 N8 O9 c1cc(ccc1C....
43 3SJX - QRG C11 H18 N2 O6 S CC(=O)N[C@....
44 3IWW Ki = 11 nM YZE C19 H24 I N3 O6 C=CC[C@@H]....
45 3RBU Ki = 370 pM G88 C6 H11 O7 P C(CC(=O)O)....
46 3FEE Ki = 230 nM QUS C5 H7 N3 O5 C([C@@H](C....
47 3FED Ki = 34.6 nM BIX C10 H18 N O8 P C(CC(=O)O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: G88; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 G88 1 1
2 BHX 0.605263 0.757576
3 BIX 0.522727 0.634146
4 24I 0.45098 0.65
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4X3R; Ligand: 686; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4x3r.bio1) has 59 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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