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Receptor
PDB id Resolution Class Description Source Keywords
8CPA 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AGF A:309;
Valid;
none;
Ki = 710 pM
464.406 C21 H25 N2 O8 P C[C@@...
ZN A:308;
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
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 (47)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 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 5ZEQ - 9B3 C9 H11 Cl N2 O2 Se c1c(cnc(c1....
29 2PJ7 ic50 = 17 nM 235 C20 H27 N2 O6 P S CC(C)[C@H]....
30 3CPA - GLY TYR n/a n/a
31 1F57 Ki = 2.3 uM DCY C3 H7 N O2 S C([C@H](C(....
32 1CPS Ki = 0.22 uM CPM C11 H16 N2 O2 S CS(=N)(=N)....
33 2CTC Ki = 0.13 mM HFA C9 H10 O3 c1ccc(cc1)....
34 2RFH Ki = 0.15 uM 23N C10 H11 N O4 c1ccc(cc1)....
35 1HDQ Ki = 1.5 uM INF C10 H12 N2 O4 c1ccc(cc1)....
36 1IY7 Ki = 0.65 uM CXA C9 H12 N2 O4 S c1ccc(cc1)....
37 3FX6 Ki = 0.16 uM BPX C12 H15 N O6 c1ccc(cc1)....
38 8CPA Ki = 710 pM AGF C21 H25 N2 O8 P C[C@@H](C(....
39 1HEE Ki = 4.6 uM LHY C10 H12 N2 O4 c1ccc(cc1)....
40 1HDU Ki = 19 uM ING C10 H12 N2 O3 c1ccc(cc1)....
41 7CPA Ki = 11 fM FVF C30 H35 N2 O8 P CC(C)[C@H]....
42 6CPA Ki = 3 pM ZAF C22 H27 N2 O8 P C[C@@H](C(....
43 1CBX Ki = 0.45 uM BZS C11 H12 O4 c1ccc(cc1)....
44 1PCA - VAL C5 H11 N O2 CC(C)[C@@H....
45 4P10 - 2B8 C14 H23 N3 O2 CCCn1cnc2c....
46 2PCU - PHE ASN ARG PRO VAL n/a n/a
47 2V77 Ki = 8.7 uM PAY C12 H18 O8 C[C@@H](C[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AGF; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 AGF 1 1
2 ZAF 0.64557 0.872727
3 FVF 0.516854 0.859649
4 0P1 0.484211 0.847458
5 PHP 0.47619 0.766667
6 3TL 0.460674 0.694915
7 MP2 0.421687 0.684211
8 79F 0.404255 0.761905
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 7CPA; Ligand: FVF; Similar sites found with APoc: 48
This union binding pocket(no: 1) in the query (biounit: 7cpa.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 5K4W THR 1.62866
2 2WPB ZZI 1.64474
3 1Z6K OAA 1.70648
4 3ZGJ RMN 1.9544
5 3ZDS OMD 1.9544
6 6DAW ARG 1.9544
7 5NC1 NAG 2.1097
8 2Z3U CRR 2.28013
9 1OFZ FUC 2.28013
10 3NNT DQA 2.53623
11 5MB4 NAG 2.60586
12 4HXY ACA 2.9316
13 5HV7 RBL 2.9316
14 3R4S SLB 2.9316
15 3CL7 HYN 2.9316
16 1O9W NAG 3.38983
17 5D2R 56W 3.90879
18 3H78 BE2 3.90879
19 3A4V NAD 3.90879
20 3A4V PYR 3.90879
21 4FFG 0U8 3.90879
22 2HPL ASP ASP LEU TYR GLY 4
23 5FYR INS 4.02685
24 2NSX IFM 4.23453
25 2V7Q ADP 4.79452
26 4B1M FRU FRU 4.86486
27 6A56 LAT 4.87805
28 4N2R AHR 4.88599
29 4UP4 GAL NAG 5.53746
30 2JK0 ASP 5.53746
31 5Y72 DST 5.86319
32 5GM5 CBI 5.90909
33 1GVF PGH 5.94406
34 2J1E NDG GAL 6
35 3N29 GOL 6.18893
36 5C1P ADP 6.20915
37 3NOJ PYR 6.72269
38 2AJH MET 7.65306
39 4AK7 47N 7.81759
40 4W6Z ETF 8.14332
41 4DI8 0GY 8.25082
42 4DI8 0GZ 8.25082
43 3NFZ 3NF 8.46906
44 2B99 RDL 8.97436
45 3LQV ADE 12.8205
46 3K0T BGC 13.986
47 1NGP NPA 15.3153
48 4A38 BZS 21.8241
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