Receptor
PDB id Resolution Class Description Source Keywords
2RFH 1.7 Å EC: 3.4.17.1 CRYSTAL STRUCTURE ANALYSIS OF CPA-2-BENZYL-3-NITROPROPANOIC ACID COMPLEX BOS TAURUS PROTEIN-INHIBITOR COMPLEX CARBOXYPEPTIDASE HYDROLASE
Ref.: NITRO AS A NOVEL ZINC-BINDING GROUP IN THE INHIBITION OF CARBOXYPEPTIDASE A BIOORG.MED.CHEM. V. 16 3596 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
23N A:1309;
 Valid;
 none;
 Ki = 0.15 uM
209.199 C10 H11 N O4 c1ccc...
ZN A:1308;
 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 = 0.64 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 = 0.64 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 223 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 = 0.64 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 (2D)
Ligand no: 1; Ligand: 23N; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 23N 1 1
2 BPX 0.588235 0.767442
Similar Ligands (3D)
Ligand no: 1; Ligand: 23N; Similar ligands found: 94
No: Ligand Similarity coefficient
1 BZS 0.9826
2 ING 0.9568
3 AVO 0.9452
4 3NF 0.9435
5 CXA 0.9302
6 DY8 0.9220
7 7UZ 0.9203
8 ACE PHE 0.9200
9 LHY 0.9176
10 TZM 0.9156
11 CPM 0.9131
12 GLY PHE 0.9124
13 HO6 0.9094
14 7VY 0.9092
15 AVJ 0.9086
16 EXG 0.9080
17 AVI 0.9032
18 HLP 0.9011
19 RK4 0.9006
20 BZM 0.9003
21 OSB 0.8997
22 INF 0.8995
23 2B4 0.8993
24 VJJ 0.8967
25 GNW 0.8967
26 FPL 0.8956
27 ALA PHE 0.8949
28 GLY TYR 0.8943
29 MJ5 0.8942
30 IC9 0.8920
31 CH8 0.8919
32 3CR 0.8911
33 EVO 0.8906
34 HCT 0.8903
35 LL2 0.8895
36 BDJ 0.8890
37 FUZ 0.8883
38 3B4 0.8866
39 PF1 0.8859
40 NLQ 0.8856
41 3QO 0.8850
42 C53 0.8848
43 SLY 0.8845
44 JGM 0.8832
45 PW1 0.8831
46 NLG 0.8811
47 HHV 0.8810
48 VAL VAL 0.8799
49 DPN 0.8797
50 0OP 0.8796
51 BTM 0.8786
52 TRP 0.8783
53 F16 0.8764
54 LJ4 0.8760
55 PHE 0.8759
56 EBP 0.8748
57 KYN 0.8744
58 TYR 0.8729
59 4FP 0.8721
60 848 0.8721
61 1BY 0.8719
62 R9V 0.8718
63 P58 0.8714
64 DTR 0.8709
65 DMA 0.8706
66 DG2 0.8699
67 11X 0.8683
68 PPY 0.8679
69 1KM 0.8673
70 1BN 0.8655
71 5JT 0.8654
72 7Q1 0.8651
73 BZQ 0.8650
74 HNM 0.8650
75 5XW 0.8640
76 DCZ 0.8639
77 HX8 0.8637
78 7QD 0.8624
79 XI7 0.8621
80 OA1 0.8619
81 E9P 0.8619
82 NIR 0.8617
83 PAL 0.8602
84 9VQ 0.8597
85 TOH 0.8597
86 IPE 0.8596
87 HF2 0.8594
88 2LX 0.8592
89 YIE 0.8591
90 TCL 0.8590
91 9UL 0.8578
92 2UB 0.8564
93 0QA 0.8550
94 S0I 0.8548
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 7cpa.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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