Receptor
PDB id Resolution Class Description Source Keywords
1HDU 1.75 Å EC: 3.4.17.1 CRYSTAL STRUCTURE OF BOVINE PANCREATIC CARBOXYPEPTIDASE A COMPLEXED WITH AMINOCARBONYLPHENYLALANINE AT 1.75 A BOS BOVIS CARBOXYPEPTIDASE CPA LBHB INHIBITOR
Ref.: INSIGHT INTO THE STEREOCHEMISTRY IN THE INHIBITION OF CARBOXYPEPTIDASE A WITH N-(HYDROXYAMINOCARBONYL)PHENYLALANINE: BINDING MODES OF AN ENANTIOMERIC PAIR OF THE INHIBITOR TO CARBOXYPEPTIDASE A BIOORG.MED.CHEM. V. 10 2015 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ING A:1309;
B:1309;
D:1309;
E:1309;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 19 uM
208.214 C10 H12 N2 O3 c1ccc...
ZN A:1308;
B:1308;
D:1308;
E:1308;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
7CPA 2 Å EC: 3.4.17.1 COMPARISON OF THE STRUCTURES OF THREE CARBOXYPEPTIDASE A- PHOSPHONATE COMPLEXES DETERMINED BY X-RAY CRYSTALLOGRAPHY BOS TAURUS HYDROLASE(C-TERMINAL PEPTIDASE)
Ref.: COMPARISON OF THE STRUCTURES OF THREE CARBOXYPEPTIDASE A-PHOSPHONATE COMPLEXES DETERMINED BY X-RAY CRYSTALLOGRAPHY. BIOCHEMISTRY V. 30 8171 1991
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3CPA - GLY TYR n/a n/a
2 1F57 Ki = 2.3 uM DCY C3 H7 N O2 S C([C@H](C(....
3 1CPS Ki = 0.22 uM CPM C11 H16 N2 O2 S CS(=N)(=N)....
4 2CTC Ki = 0.13 mM HFA C9 H10 O3 c1ccc(cc1)....
5 2RFH Ki = 0.15 uM 23N C10 H11 N O4 c1ccc(cc1)....
6 1HDQ Ki = 1.5 uM INF C10 H12 N2 O4 c1ccc(cc1)....
7 1IY7 Ki = 0.65 uM CXA C9 H12 N2 O4 S c1ccc(cc1)....
8 3FX6 Ki = 0.16 uM BPX C12 H15 N O6 c1ccc(cc1)....
9 8CPA Ki = 710 pM AGF C21 H25 N2 O8 P C[C@@H](C(....
10 1HEE Ki = 4.6 uM LHY C10 H12 N2 O4 c1ccc(cc1)....
11 1HDU Ki = 19 uM ING C10 H12 N2 O3 c1ccc(cc1)....
12 7CPA Ki = 11 fM FVF C30 H35 N2 O8 P CC(C)[C@H]....
13 6CPA Ki = 3 pM ZAF C22 H27 N2 O8 P C[C@@H](C(....
14 1CBX Ki = 0.45 uM BZS C11 H12 O4 c1ccc(cc1)....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3CPA - GLY TYR n/a n/a
2 1F57 Ki = 2.3 uM DCY C3 H7 N O2 S C([C@H](C(....
3 1CPS Ki = 0.22 uM CPM C11 H16 N2 O2 S CS(=N)(=N)....
4 2CTC Ki = 0.13 mM HFA C9 H10 O3 c1ccc(cc1)....
5 2RFH Ki = 0.15 uM 23N C10 H11 N O4 c1ccc(cc1)....
6 1HDQ Ki = 1.5 uM INF C10 H12 N2 O4 c1ccc(cc1)....
7 1IY7 Ki = 0.65 uM CXA C9 H12 N2 O4 S c1ccc(cc1)....
8 3FX6 Ki = 0.16 uM BPX C12 H15 N O6 c1ccc(cc1)....
9 8CPA Ki = 710 pM AGF C21 H25 N2 O8 P C[C@@H](C(....
10 1HEE Ki = 4.6 uM LHY C10 H12 N2 O4 c1ccc(cc1)....
11 1HDU Ki = 19 uM ING C10 H12 N2 O3 c1ccc(cc1)....
12 7CPA Ki = 11 fM FVF C30 H35 N2 O8 P CC(C)[C@H]....
13 6CPA Ki = 3 pM ZAF C22 H27 N2 O8 P C[C@@H](C(....
14 1CBX Ki = 0.45 uM BZS C11 H12 O4 c1ccc(cc1)....
15 1PCA - VAL C5 H11 N O2 CC(C)[C@@H....
16 2PCU - PHE ASN ARG PRO VAL n/a n/a
17 2V77 Ki = 8.7 uM PAY C12 H18 O8 C[C@@H](C[....
50% Homology Family (46)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 1NSA - BEN C7 H8 N2 [H]/N=C(c1....
2 4UIB ic50 = 0.001 uM GWX C26 H46 N4 O4 C[C@@]12CC....
3 2PIZ ic50 = 170 nM 606 C19 H24 N3 O4 P [H]/N=C(/N....
4 5LRG - 73N DLY VAL 73O MAA PHE n/a n/a
5 1ZG7 - P20 C10 H12 Cl N3 O2 S c1cc(c(cc1....
6 2PJ4 ic50 = 13 nM 414 C24 H31 N4 O7 P [H]/N=C(/N....
7 2PJ8 ic50 = 18 nM 17A C26 H31 N2 O6 P S CC(C)[C@H]....
8 4UIA ic50 = 0.19 uM FH9 C21 H40 N4 O4 CC(C)CCNC(....
9 2PJ9 ic50 = 12 nM 281 C20 H25 N4 O6 P S2 CC(C)[C@H]....
10 1ZG9 - L06 C7 H15 N3 O2 S C(C[C@@H](....
11 2JEW Ki = 206 nM 720 C12 H21 N3 O2 CCCn1cc(nc....
12 2PJ5 ic50 = 15 nM 11B C23 H31 N4 O7 P [H]/N=C(/N....
13 3WC5 - DDK C8 H17 N O2 Se C(CC[C@@H]....
14 2PJC ic50 = 1.9 nM 343 C30 H36 N5 O9 P [H]/N=C(/N....
15 2PJA ic50 = 2.2 nM 33Z C31 H38 N5 O7 P [H]/N=C(/N....
16 1ZG8 - L98 C10 H13 N3 O2 S c1cc(cc(c1....
17 3WC7 - EF1 C21 H35 N2 O5 P CC(C)[C@H]....
18 2PJ2 ic50 = 12 nM 864 C22 H29 N2 O6 P CC(C)[C@H]....
19 5LRK - 73N DLY IIL 73O MAA PHE n/a n/a
20 2PJ3 ic50 = 6.6 nM 86A C22 H29 N4 O6 P [H]/N=C(/N....
21 2PIY ic50 = 20 nM 528 C23 H33 N2 O6 P S CC(C)[C@H]....
22 2PJ0 ic50 = 8.1 nM 922 C21 H27 N4 O7 P [H]/N=C(/N....
23 3WAB - DDW C8 H17 N O2 S C(CC[C@@H]....
24 2PJB ic50 = 19 nM 983 C31 H40 N3 O8 P S CC(C)[C@H]....
25 2PJ1 ic50 = 9.7 nM 578 C21 H27 N2 O7 P CC(C)[C@H]....
26 5LRJ - 73P DLY VAL 73O MAA PHE n/a n/a
27 2PJ6 ic50 = 49 nM 059 C22 H31 N2 O6 P S CC(C)[C@H]....
28 2PJ7 ic50 = 17 nM 235 C20 H27 N2 O6 P S CC(C)[C@H]....
29 3CPA - GLY TYR n/a n/a
30 1F57 Ki = 2.3 uM DCY C3 H7 N O2 S C([C@H](C(....
31 1CPS Ki = 0.22 uM CPM C11 H16 N2 O2 S CS(=N)(=N)....
32 2CTC Ki = 0.13 mM HFA C9 H10 O3 c1ccc(cc1)....
33 2RFH Ki = 0.15 uM 23N C10 H11 N O4 c1ccc(cc1)....
34 1HDQ Ki = 1.5 uM INF C10 H12 N2 O4 c1ccc(cc1)....
35 1IY7 Ki = 0.65 uM CXA C9 H12 N2 O4 S c1ccc(cc1)....
36 3FX6 Ki = 0.16 uM BPX C12 H15 N O6 c1ccc(cc1)....
37 8CPA Ki = 710 pM AGF C21 H25 N2 O8 P C[C@@H](C(....
38 1HEE Ki = 4.6 uM LHY C10 H12 N2 O4 c1ccc(cc1)....
39 1HDU Ki = 19 uM ING C10 H12 N2 O3 c1ccc(cc1)....
40 7CPA Ki = 11 fM FVF C30 H35 N2 O8 P CC(C)[C@H]....
41 6CPA Ki = 3 pM ZAF C22 H27 N2 O8 P C[C@@H](C(....
42 1CBX Ki = 0.45 uM BZS C11 H12 O4 c1ccc(cc1)....
43 1PCA - VAL C5 H11 N O2 CC(C)[C@@H....
44 4P10 - 2B8 C14 H23 N3 O2 CCCn1cnc2c....
45 2PCU - PHE ASN ARG PRO VAL n/a n/a
46 2V77 Ki = 8.7 uM PAY C12 H18 O8 C[C@@H](C[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ING; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 ING 1 1
2 LHY 0.659091 0.761905
3 INF 0.659091 0.761905
4 CXA 0.6 0.632653
5 S23 0.534483 0.604167
6 0PQ 0.516667 0.604167
7 PH0 0.516667 0.604167
8 PHE 0.511628 0.666667
9 DPN 0.511628 0.666667
10 TI2 0.453125 0.613636
11 OIR 0.45 0.658537
12 BES 0.433333 0.636364
13 NFA 0.431818 0.6
14 KAF 0.426471 0.659091
15 HPI 0.424242 0.674419
16 BD5 0.42029 0.608696
17 3NF 0.411765 0.609756
18 ASP PHE 0.403509 0.615385
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 7CPA; Ligand: FVF; Similar sites found: 10
This union binding pocket(no: 1) in the query (biounit: 7cpa.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1Z6K OAA 0.02494 0.40628 1.70648
2 3R4S SLB 0.0126 0.406 2.9316
3 5D2R 56W 0.00000005061 0.63014 3.90879
4 4FFG 0U8 0.0244 0.40431 3.90879
5 5GM5 CBI 0.009211 0.40028 5.90909
6 4DI8 0GY 0.01383 0.40253 8.25082
7 4DI8 0GZ 0.01383 0.40253 8.25082
8 3NFZ 3NF 0.00001898 0.54313 8.46906
9 3LQV ADE 0.02689 0.40719 12.8205
10 4A38 BZS 0.0000001629 0.46067 21.8241
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