Receptor
PDB id Resolution Class Description Source Keywords
4CIB 1.89 Å EC: 3.4.16.5 CRYSTAL STRUCTURE OF CATHEPSIN A, COMPLEXED WITH COMPOUND 2 HOMO SAPIENS HYDROLASE DRUG DISCOVERY SERINE CARBOXYPEPTIDASE CARDIOVADRUG HEART FAILURE ENDOTHELIN TETRAHEDRAL INTERMEDIATE INHIBITOR
Ref.: CRYSTAL STRUCTURE OF CATHEPSIN A, A NOVEL TARGET FO TREATMENT OF CARDIOVASCULAR DISEASES. BIOCHEM. BIOPHYS. RES. V. 445 451 2014 COMMUN.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG NAG C:1;
B:1;
Invalid;
Invalid;
none;
none;
submit data
408.404 n/a O=C(N...
CD A:1456;
A:1459;
A:1455;
A:1458;
A:1457;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
112.411 Cd [Cd+2...
7UZ A:1454;
Valid;
none;
submit data
200.232 C10 H16 O4 C1CCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CIB 1.89 Å EC: 3.4.16.5 CRYSTAL STRUCTURE OF CATHEPSIN A, COMPLEXED WITH COMPOUND 2 HOMO SAPIENS HYDROLASE DRUG DISCOVERY SERINE CARBOXYPEPTIDASE CARDIOVADRUG HEART FAILURE ENDOTHELIN TETRAHEDRAL INTERMEDIATE INHIBITOR
Ref.: CRYSTAL STRUCTURE OF CATHEPSIN A, A NOVEL TARGET FO TREATMENT OF CARDIOVASCULAR DISEASES. BIOCHEM. BIOPHYS. RES. V. 445 451 2014 COMMUN.
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4CIB - 7UZ C10 H16 O4 C1CCC(CC1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4CIB - 7UZ C10 H16 O4 C1CCC(CC1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4CIB - 7UZ C10 H16 O4 C1CCC(CC1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 7UZ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 7UZ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 7UZ; Similar ligands found: 202
No: Ligand Similarity coefficient
1 AVI 0.9437
2 2B4 0.9433
3 T2D 0.9420
4 DPN 0.9297
5 PPY 0.9284
6 AVJ 0.9236
7 SER THR 0.9217
8 23N 0.9203
9 TT4 0.9196
10 NFA 0.9186
11 ING 0.9178
12 PHE 0.9177
13 ACE PHE 0.9170
14 F16 0.9163
15 1A7 0.9151
16 HFA 0.9136
17 R20 0.9130
18 6J9 0.9127
19 X48 0.9111
20 3CR 0.9111
21 PFF 0.9109
22 TYR 0.9106
23 DTY 0.9106
24 JGB 0.9103
25 VAL VAL 0.9100
26 BPY 0.9095
27 TYC 0.9091
28 Q06 0.9077
29 MOK 0.9077
30 EN1 0.9076
31 9B3 0.9062
32 DAH 0.9057
33 K80 0.9053
34 JZA 0.9053
35 YOF 0.9050
36 1KM 0.9048
37 TZM 0.9048
38 9PL 0.9047
39 BZS 0.9037
40 Q04 0.9034
41 1L5 0.9033
42 9W5 0.9032
43 7QD 0.9025
44 CH9 0.9021
45 HIS 0.9010
46 XDK 0.9010
47 4BF 0.9008
48 BNL 0.9005
49 56D 0.9001
50 NLQ 0.8998
51 HX4 0.8997
52 A5E 0.8996
53 PHI 0.8995
54 HJ7 0.8995
55 Y4L 0.8994
56 1Z6 0.8992
57 4LV 0.8984
58 K7M 0.8979
59 AOT 0.8977
60 ISA 0.8975
61 BTM 0.8965
62 0A9 0.8963
63 3NF 0.8961
64 FHC 0.8960
65 33S 0.8960
66 HJH 0.8955
67 7Q1 0.8951
68 TIH 0.8949
69 D3G 0.8949
70 B2Y 0.8947
71 7QS 0.8946
72 IYR 0.8942
73 HNL 0.8941
74 JRB 0.8937
75 QUS 0.8937
76 M1Z 0.8933
77 CBQ 0.8932
78 4LW 0.8931
79 MPV 0.8931
80 HF2 0.8928
81 2V0 0.8928
82 HNH 0.8926
83 NCT 0.8920
84 ENO 0.8919
85 NLG 0.8919
86 4WK 0.8914
87 C0H 0.8913
88 GLY PHE 0.8912
89 3YQ 0.8911
90 S2T 0.8910
91 HNK 0.8907
92 X11 0.8906
93 D2G 0.8901
94 RIS 0.8896
95 S2P 0.8895
96 KJM 0.8895
97 R2P 0.8892
98 AVO 0.8889
99 IC9 0.8886
100 ALE 0.8883
101 0NX 0.8876
102 B3U 0.8876
103 CK2 0.8871
104 2UZ 0.8871
105 J9N 0.8870
106 SHI 0.8868
107 GTC 0.8868
108 2D2 0.8866
109 HIC 0.8855
110 JF6 0.8847
111 R9J 0.8842
112 54F 0.8841
113 1Z8 0.8832
114 E0O 0.8832
115 RQD 0.8816
116 B40 0.8813
117 C53 0.8811
118 XQB 0.8810
119 C6J 0.8809
120 KTJ 0.8809
121 GVG 0.8808
122 DUR 0.8804
123 GZ2 0.8803
124 5ZZ 0.8802
125 M74 0.8799
126 7VP 0.8798
127 HL4 0.8796
128 9UL 0.8794
129 KYN 0.8793
130 URI 0.8793
131 GNW 0.8791
132 X6P 0.8787
133 HHI 0.8787
134 DHI 0.8787
135 CTN 0.8786
136 W29 0.8777
137 4FF 0.8776
138 791 0.8776
139 MMS 0.8775
140 DCZ 0.8772
141 XDE 0.8761
142 92G 0.8758
143 DYT 0.8757
144 79W 0.8756
145 BCK 0.8755
146 2LT 0.8754
147 MPK 0.8746
148 DE3 0.8746
149 RUY 0.8740
150 50C 0.8736
151 NI9 0.8735
152 1VK 0.8734
153 PH3 0.8733
154 PF1 0.8733
155 ZOL 0.8733
156 B09 0.8732
157 XQI 0.8731
158 2F6 0.8728
159 BRH 0.8726
160 GLR 0.8720
161 46P 0.8713
162 DHZ 0.8713
163 1WC 0.8708
164 A9P 0.8708
165 7O4 0.8707
166 1XA 0.8706
167 TH4 0.8705
168 G14 0.8701
169 TRP 0.8701
170 A3M 0.8699
171 UN1 0.8699
172 P58 0.8698
173 DXG 0.8678
174 DI6 0.8676
175 DIR 0.8672
176 1BY 0.8670
177 NZ2 0.8665
178 492 0.8664
179 3VQ 0.8661
180 THU 0.8654
181 3B4 0.8653
182 RA7 0.8636
183 M72 0.8635
184 CK1 0.8631
185 QMP 0.8630
186 HWD 0.8617
187 D5X 0.8608
188 2UB 0.8599
189 3QM 0.8597
190 3LR 0.8595
191 ODK 0.8590
192 SQP 0.8585
193 EQW 0.8583
194 IVL 0.8582
195 6ZX 0.8581
196 N9J 0.8577
197 S7A 0.8573
198 4PN 0.8573
199 DTR 0.8570
200 H4E 0.8548
201 HO6 0.8533
202 CMU 0.8527
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CIB; Ligand: 7UZ; 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: 4cib.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4CIB; Ligand: 7UZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4cib.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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