Receptor
PDB id Resolution Class Description Source Keywords
1CBX 2 Å EC: 3.4.17.1 CRYSTAL STRUCTURE OF THE COMPLEX BETWEEN CARBOXYPEPTIDASE A BIPRODUCT ANALOG INHIBITOR L-BENZYLSUCCINATE AT 2.0 ANGSTROR ESOLUTION BOS TAURUS HYDROLASE(C-TERMINAL PEPTIDASE)
Ref.: CRYSTAL STRUCTURE OF THE COMPLEX BETWEEN CARBOXYPEP AND THE BIPRODUCT ANALOG INHIBITOR L-BENZYLSUCCINAT A RESOLUTION. J.MOL.BIOL. V. 223 573 1992
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BZS A:500;
 Valid;
 none;
 Ki = 0.45 uM
208.211 C11 H12 O4 c1ccc...
ZN A:309;
 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: BZS; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 BZS 1 1
2 HF2 0.512195 0.727273
3 HFA 0.512195 0.727273
4 PAC 0.425 0.684211
Similar Ligands (3D)
Ligand no: 1; Ligand: BZS; Similar ligands found: 154
No: Ligand Similarity coefficient
1 23N 0.9826
2 ING 0.9700
3 CPM 0.9540
4 CXA 0.9452
5 ACE PHE 0.9376
6 LHY 0.9372
7 7QD 0.9345
8 3NF 0.9309
9 AVJ 0.9308
10 7ZL 0.9287
11 C53 0.9269
12 ALA PHE 0.9248
13 DY8 0.9236
14 AVO 0.9231
15 GLY TYR 0.9227
16 JGM 0.9210
17 2B4 0.9196
18 RIS 0.9185
19 TZM 0.9155
20 AVI 0.9148
21 848 0.9067
22 1BY 0.9048
23 INF 0.9046
24 7UZ 0.9037
25 GLY PHE 0.9029
26 NI9 0.9015
27 3CR 0.9015
28 ZOL 0.9014
29 GTC 0.9013
30 T2D 0.8993
31 MJ5 0.8992
32 FPL 0.8990
33 BZM 0.8982
34 NLG 0.8979
35 9W5 0.8971
36 2E5 0.8970
37 L69 0.8962
38 0OP 0.8961
39 CH8 0.8940
40 IC9 0.8934
41 SLY 0.8933
42 HCA 0.8933
43 0OO 0.8930
44 AOZ 0.8929
45 EXG 0.8919
46 3IP 0.8917
47 ID8 0.8908
48 B2Y 0.8906
49 0A9 0.8903
50 3B4 0.8896
51 TRP 0.8895
52 5DL 0.8894
53 TRC 0.8894
54 Q06 0.8894
55 NZ2 0.8892
56 HLP 0.8889
57 C6J 0.8886
58 JJQ 0.8880
59 1PS 0.8879
60 F16 0.8869
61 3GV 0.8868
62 DHZ 0.8867
63 OSB 0.8867
64 5E4 0.8843
65 BPS 0.8836
66 E9P 0.8830
67 KPV 0.8828
68 PHE 0.8812
69 61O 0.8810
70 TH4 0.8798
71 VAL VAL 0.8797
72 LL2 0.8784
73 9B3 0.8778
74 LVP 0.8777
75 3YQ 0.8773
76 CLT 0.8770
77 2LX 0.8761
78 D1G 0.8759
79 R9J 0.8758
80 TYR 0.8756
81 PA5 0.8753
82 VJJ 0.8753
83 MS8 0.8752
84 7Q1 0.8745
85 PIR 0.8745
86 QUS 0.8743
87 9VQ 0.8739
88 CIT 0.8734
89 EBP 0.8732
90 G88 0.8727
91 BDJ 0.8724
92 ENO 0.8723
93 7VY 0.8722
94 HHV 0.8717
95 DTR 0.8717
96 DG2 0.8715
97 PF1 0.8715
98 IPO 0.8713
99 87L 0.8712
100 NQM 0.8712
101 CBQ 0.8710
102 RLG 0.8710
103 SQP 0.8709
104 7QS 0.8706
105 R9V 0.8693
106 HWD 0.8690
107 DCZ 0.8687
108 N1Y 0.8687
109 6C5 0.8681
110 PTU 0.8680
111 TIA 0.8680
112 PW1 0.8678
113 PPY 0.8676
114 D2G 0.8669
115 CU0 0.8669
116 8OB 0.8667
117 DE3 0.8665
118 8OE 0.8664
119 C6Z 0.8657
120 OIA 0.8655
121 DNB 0.8654
122 JA3 0.8651
123 XI7 0.8649
124 BSA 0.8644
125 FLC 0.8638
126 SX2 0.8634
127 S7A 0.8634
128 DPN 0.8630
129 PRE 0.8628
130 GNW 0.8621
131 HX8 0.8619
132 6FR 0.8619
133 JGB 0.8618
134 RK4 0.8618
135 2ED 0.8616
136 AKD 0.8613
137 ICT 0.8612
138 KYN 0.8607
139 EVO 0.8606
140 DCN 0.8596
141 GLY NIY 0.8594
142 TOH 0.8591
143 5XW 0.8589
144 AJD 0.8573
145 8V0 0.8560
146 NK5 0.8554
147 ISC 0.8549
148 HJH 0.8546
149 OA1 0.8544
150 A6H 0.8543
151 TCL 0.8542
152 3QO 0.8526
153 CHQ 0.8517
154 SB7 0.8514
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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