Receptor
PDB id Resolution Class Description Source Keywords
2YDM 2.44 Å EC: 3.2.1.- STRUCTURAL CHARACTERIZATION OF ANGIOTENSIN-I CONVERTING ENZY COMPLEX WITH A SELENIUM ANALOGUE OF CAPTOPRIL HOMO SAPIENS HYDROLASE ANTIHYPERTENSIVE AGENTS
Ref.: STRUCTURAL CHARACTERIZATION OF ANGIOTENSIN-I CONVER ENZYME IN COMPLEX WITH A SELENIUM ANALOGUE OF CAPTO FEBS J. V. 278 3644 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1620;
A:1621;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
NAG A:1622;
Part of Protein;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG BMA B:1;
Part of Protein;
none;
submit data
570.545 n/a O=C(N...
SLC A:1626;
Valid;
none;
ic50 = 36.4 nM
262.164 C9 H13 N O3 Se C=C(C...
ZN A:1619;
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
4CA5 1.85 Å EC: 3.2.1.- HUMAN ANGIOTENSIN CONVERTING ENZYME IN COMPLEX WITH A PHOSPH TRIPEPTIDE FI HOMO SAPIENS HYDROLASE ZINC METALLOPEPTIDASE INHIBITOR BINDING
Ref.: CRYSTAL STRUCTURES OF HIGHLY SPECIFIC PHOSPHINIC TR ENANTIOMERS IN COMPLEX WITH THE ANGIOTENSIN-I CONVE ENZYME. FEBS J. V. 281 943 2014
Members (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 6F9U - D0W C25 H33 N3 O10 CC(=O)N[C@....
2 1UZF - MCO C9 H15 N O3 S C[C@H](CS)....
3 3BKK Ki = 0.83 uM KAF C28 H30 N2 O6 c1ccc(cc1)....
4 1O8A - NXA C4 H7 N O4 C[C@@H](C(....
5 2XY9 Ki = 0.65 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
6 3L3N - LSW C27 H34 N4 O5 c1ccc(cc1)....
7 1UZE - EAL C18 H24 N2 O5 C[C@@H](C(....
8 6H5W - FT8 C19 H24 N2 O4 S2 c1ccc(cc1)....
9 4BZR - K26 C25 H34 N3 O8 P CC[C@H](C)....
10 4APH Ki = 4 uM ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
11 2YDM ic50 = 36.4 nM SLC C9 H13 N O3 Se C=C(C[SeH]....
12 1O86 - GLY C2 H5 N O2 C(C(=O)O)N
13 6F9T - D0Z C26 H40 N4 O9 S CS(=O)(=O)....
14 3BKL Ki = 0.679 uM KAW C30 H31 N3 O6 c1ccc(cc1)....
15 4CA5 Ki = 0.41 nM 3EF C38 H38 N3 O9 P c1ccc(cc1)....
16 4C2P - X8Z C9 H15 N O3 S C[C@H](CS)....
17 2OC2 Ki = 3 nM RX3 C33 H36 N3 O7 P 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 17 families.
1 6F9U - D0W C25 H33 N3 O10 CC(=O)N[C@....
2 1UZF - MCO C9 H15 N O3 S C[C@H](CS)....
3 3BKK Ki = 0.83 uM KAF C28 H30 N2 O6 c1ccc(cc1)....
4 1O8A - NXA C4 H7 N O4 C[C@@H](C(....
5 2XY9 Ki = 0.65 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
6 3L3N - LSW C27 H34 N4 O5 c1ccc(cc1)....
7 1UZE - EAL C18 H24 N2 O5 C[C@@H](C(....
8 6H5W - FT8 C19 H24 N2 O4 S2 c1ccc(cc1)....
9 4BZR - K26 C25 H34 N3 O8 P CC[C@H](C)....
10 4APH Ki = 4 uM ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
11 2YDM ic50 = 36.4 nM SLC C9 H13 N O3 Se C=C(C[SeH]....
12 1O86 - GLY C2 H5 N O2 C(C(=O)O)N
13 6F9T - D0Z C26 H40 N4 O9 S CS(=O)(=O)....
14 3BKL Ki = 0.679 uM KAW C30 H31 N3 O6 c1ccc(cc1)....
15 4CA5 Ki = 0.41 nM 3EF C38 H38 N3 O9 P c1ccc(cc1)....
16 4C2P - X8Z C9 H15 N O3 S C[C@H](CS)....
17 2OC2 Ki = 3 nM RX3 C33 H36 N3 O7 P c1ccc(cc1)....
50% Homology Family (58)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5AMB - MET VAL GLY GLY VAL VAL ILE ALA n/a n/a
2 4CA6 Ki = 180 nM 3EF C38 H38 N3 O9 P c1ccc(cc1)....
3 2XYD Ki = 150 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
4 6TT1 - 1IU C19 H29 N8 O5 P C[C@H](CP(....
5 4BZS Ki = 75 nM K26 C25 H34 N3 O8 P CC[C@H](C)....
6 5AMA - ASP SER n/a n/a
7 6F9R Ki = 10.6 uM D0W C25 H33 N3 O10 CC(=O)N[C@....
8 6H5X - FT8 C19 H24 N2 O4 S2 c1ccc(cc1)....
9 4UFB - LYS PRO n/a n/a
10 3NXQ - RX4 C21 H31 N4 O8 P C[C@H](C[P....
11 6F9V Ki = 171.9 nM D0Z C26 H40 N4 O9 S CS(=O)(=O)....
12 5AM9 - GLU VAL n/a n/a
13 6TT4 - FT8 C19 H24 N2 O4 S2 c1ccc(cc1)....
14 5AM8 - PHE ARG HIS ASP SER GLY TYR n/a n/a
15 6TT3 - BJ2 C18 H28 N4 O8 C[C@@H](C(....
16 4BXK Ki = 11.21 nM 1IU C19 H29 N8 O5 P C[C@H](CP(....
17 6EN6 Ki = 11.45 nM BJ2 C18 H28 N4 O8 C[C@@H](C(....
18 6EN5 Ki = 11.45 nM BJ2 C18 H28 N4 O8 C[C@@H](C(....
19 4UFA - SAC ASP n/a n/a
20 3ZQZ - SLC C9 H13 N O3 Se C=C(C[SeH]....
21 2X8Z Ki = 11 nM X8Z C9 H15 N O3 S C[C@H](CS)....
22 2X97 Ki = 2200 nM RX4 C21 H31 N4 O8 P C[C@H](C[P....
23 2X93 - X93 C22 H30 N2 O5 C[C@@H](C(....
24 1J36 Ki = 18 nM LPR C21 H31 N3 O5 c1ccc(cc1)....
25 2X96 Ki = 94 uM RX3 C33 H36 N3 O7 P c1ccc(cc1)....
26 5A2R - MLT C4 H6 O5 C([C@H](C(....
27 4AA1 Ki = 76 uM ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
28 2X90 - EAL C18 H24 N2 O5 C[C@@H](C(....
29 2X92 - X92 C21 H28 N2 O5 C[C@@H](C(....
30 1J37 Ki = 1.1 nM X8Z C9 H15 N O3 S C[C@H](CS)....
31 4CA8 Ki = 120 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
32 2X8Y - FLC C6 H5 O7 C(C(=O)[O-....
33 2X94 - X94 C17 H28 N2 O5 CCC[C@@H](....
34 4CA7 Ki = 24 nM 3EF C38 H38 N3 O9 P c1ccc(cc1)....
35 4ASQ - ARG PRO PRO GLY PHE SER PRO PHE ARG n/a n/a
36 2XHM - K26 C25 H34 N3 O8 P CC[C@H](C)....
37 2X95 - X95 C27 H34 N4 O5 c1ccc(cc1)....
38 4ASR - ARG PRO PRO GLY PHE THR PRO PHE ARG n/a n/a
39 2X91 Ki = 180 nM LPR C21 H31 N3 O5 c1ccc(cc1)....
40 6F9U - D0W C25 H33 N3 O10 CC(=O)N[C@....
41 1UZF - MCO C9 H15 N O3 S C[C@H](CS)....
42 3BKK Ki = 0.83 uM KAF C28 H30 N2 O6 c1ccc(cc1)....
43 1O8A - NXA C4 H7 N O4 C[C@@H](C(....
44 2XY9 Ki = 0.65 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
45 3L3N - LSW C27 H34 N4 O5 c1ccc(cc1)....
46 1UZE - EAL C18 H24 N2 O5 C[C@@H](C(....
47 6H5W - FT8 C19 H24 N2 O4 S2 c1ccc(cc1)....
48 4BZR - K26 C25 H34 N3 O8 P CC[C@H](C)....
49 4APH Ki = 4 uM ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
50 2YDM ic50 = 36.4 nM SLC C9 H13 N O3 Se C=C(C[SeH]....
51 1O86 - GLY C2 H5 N O2 C(C(=O)O)N
52 6F9T - D0Z C26 H40 N4 O9 S CS(=O)(=O)....
53 3BKL Ki = 0.679 uM KAW C30 H31 N3 O6 c1ccc(cc1)....
54 4CA5 Ki = 0.41 nM 3EF C38 H38 N3 O9 P c1ccc(cc1)....
55 4C2P - X8Z C9 H15 N O3 S C[C@H](CS)....
56 2OC2 Ki = 3 nM RX3 C33 H36 N3 O7 P c1ccc(cc1)....
57 6S1Z ic50 = 1.5 nM KS8 C23 H34 N O5 P c1ccc(cc1)....
58 6S1Y - KSN C10 H16 N2 O7 C(CC(=O)N[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SLC; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 SLC 1 1
2 N8P 0.511628 0.74
3 N7P 0.511628 0.74
4 GHE 0.44 0.769231
5 EEL 0.423077 0.82
6 MCO 0.407407 0.803922
7 X8Z 0.407407 0.803922
Similar Ligands (3D)
Ligand no: 1; Ligand: SLC; Similar ligands found: 268
No: Ligand Similarity coefficient
1 ALA PRO 0.9497
2 GLY PRO 0.9238
3 FA3 0.9205
4 EER 0.9151
5 SER PRO 0.9113
6 TVP 0.9052
7 AOS 0.9046
8 JTH 0.9026
9 EEO 0.9023
10 3IT 0.9010
11 URC 0.9006
12 IPM 0.8997
13 V6F 0.8977
14 TAG 0.8977
15 E35 0.8936
16 4ME 0.8932
17 RAT 0.8927
18 ASC 0.8927
19 FA1 0.8922
20 4WK 0.8914
21 ZXD 0.8911
22 GCU 0.8906
23 ZZZ 0.8902
24 PH2 0.8893
25 3CU 0.8892
26 8TX 0.8887
27 CCB 0.8887
28 7FF 0.8883
29 VOH 0.8883
30 BDP 0.8880
31 HHR 0.8866
32 MAN 0.8866
33 289 0.8864
34 8XQ 0.8864
35 ORO 0.8862
36 GC3 0.8857
37 BMA 0.8854
38 NGO 0.8853
39 1XA 0.8853
40 K5W 0.8849
41 ZZ2 0.8847
42 K3Q 0.8847
43 YQA 0.8839
44 6J9 0.8834
45 DHK 0.8832
46 3BU 0.8828
47 EV0 0.8826
48 L99 0.8825
49 4VY 0.8822
50 A13 0.8820
51 K3Y 0.8818
52 293 0.8818
53 2FY 0.8815
54 HNQ 0.8815
55 AIN 0.8814
56 TT4 0.8809
57 3FH 0.8808
58 FLC 0.8808
59 EGR 0.8808
60 67Y 0.8805
61 23J 0.8805
62 44V 0.8804
63 NGT 0.8803
64 8NX 0.8801
65 42C 0.8800
66 AX3 0.8799
67 SER THR 0.8798
68 GLC 0.8797
69 GTR 0.8794
70 H6B 0.8786
71 3RI 0.8785
72 4AA 0.8785
73 B62 0.8782
74 2EC 0.8779
75 ICT 0.8779
76 IJZ 0.8777
77 2AL 0.8776
78 3AL 0.8776
79 R9Y 0.8772
80 D1X 0.8771
81 8WT 0.8771
82 B55 0.8771
83 CTS 0.8768
84 NAG 0.8767
85 JND 0.8766
86 7ME 0.8765
87 FBU 0.8765
88 LNR 0.8763
89 DOR 0.8760
90 5RO 0.8757
91 ADA 0.8756
92 XQI 0.8752
93 IFP 0.8752
94 15L 0.8750
95 Q6T 0.8749
96 F34 0.8745
97 GCO 0.8745
98 CIT 0.8742
99 REL 0.8742
100 ROI 0.8738
101 HL4 0.8736
102 BGC 0.8736
103 GLF 0.8735
104 ALE 0.8733
105 1AL 0.8733
106 EMZ 0.8732
107 PFL 0.8732
108 SWA 0.8730
109 G4D 0.8730
110 QUS 0.8730
111 EDR 0.8729
112 O2A 0.8727
113 256 0.8724
114 QX4 0.8723
115 PA1 0.8723
116 EOL 0.8723
117 NGW 0.8723
118 NDG 0.8723
119 GCB 0.8721
120 M02 0.8720
121 8WO 0.8720
122 XXG 0.8719
123 3Y7 0.8718
124 NCD 0.8715
125 FOT 0.8714
126 6DP 0.8712
127 F12 0.8712
128 DBH 0.8711
129 LDP 0.8710
130 M1Q 0.8708
131 EVA 0.8707
132 4HC 0.8703
133 PZI 0.8703
134 L21 0.8703
135 5WY 0.8703
136 3F0 0.8700
137 VNL 0.8700
138 3M0 0.8699
139 BCK 0.8699
140 KW8 0.8699
141 B2Y 0.8696
142 DQU 0.8694
143 7Q1 0.8692
144 A9O 0.8692
145 XAZ 0.8691
146 DEE 0.8689
147 3MG 0.8688
148 9DG 0.8688
149 60Q 0.8686
150 AEH 0.8686
151 55D 0.8682
152 75K 0.8680
153 8IG 0.8679
154 7ZE 0.8678
155 GV9 0.8677
156 Q88 0.8676
157 92P 0.8675
158 V55 0.8675
159 SJ5 0.8674
160 ASO 0.8673
161 SKM 0.8669
162 KJM 0.8668
163 DHB 0.8666
164 6ME 0.8665
165 AS3 0.8662
166 4NG 0.8662
167 MO8 0.8661
168 4MU 0.8661
169 J01 0.8661
170 BTY 0.8660
171 6R8 0.8659
172 28N 0.8659
173 4TU 0.8658
174 VXX 0.8658
175 CN0 0.8657
176 J9T 0.8657
177 A9P 0.8656
178 PDC 0.8655
179 INE 0.8653
180 JXZ 0.8652
181 B2J 0.8652
182 LYL 0.8652
183 4XV 0.8651
184 7N0 0.8651
185 FOC 0.8651
186 QBS 0.8649
187 C2Y 0.8648
188 RM1 0.8648
189 MNM 0.8648
190 12T 0.8647
191 MIC 0.8644
192 SXS 0.8644
193 GLO 0.8644
194 1Z8 0.8644
195 H62 0.8644
196 6XI 0.8643
197 XAN 0.8642
198 UFO 0.8640
199 EKZ 0.8640
200 GDE 0.8640
201 GUN 0.8639
202 1WC 0.8637
203 Q24 0.8632
204 IFL 0.8630
205 2CZ 0.8630
206 IPB 0.8629
207 QBK 0.8627
208 MJ2 0.8625
209 8GK 0.8622
210 SOL 0.8621
211 GIV 0.8619
212 M1Z 0.8615
213 069 0.8615
214 X0V 0.8615
215 5JQ 0.8614
216 NPA 0.8612
217 SQ7 0.8610
218 4NC 0.8610
219 34D 0.8608
220 KTA 0.8607
221 JKZ 0.8605
222 SQ4 0.8602
223 NCT 0.8600
224 9UG 0.8599
225 5RN 0.8598
226 FBW 0.8597
227 GCS 0.8597
228 IPT 0.8596
229 GLT 0.8591
230 GAL 0.8591
231 ICO 0.8591
232 NLA 0.8590
233 2ZQ 0.8588
234 MN9 0.8586
235 7I2 0.8586
236 5NI 0.8582
237 2TQ 0.8581
238 JR2 0.8580
239 AZ8 0.8579
240 LGC 0.8579
241 A29 0.8576
242 EXD 0.8570
243 5FN 0.8570
244 5NU 0.8569
245 TRA 0.8569
246 F0J 0.8569
247 R8V 0.8566
248 MT5 0.8566
249 XXP 0.8566
250 3CR 0.8566
251 HBO 0.8565
252 G2F 0.8559
253 9RW 0.8557
254 5UK 0.8553
255 NHT 0.8553
256 SMN 0.8553
257 PXL 0.8550
258 8W9 0.8549
259 WOO 0.8548
260 67X 0.8547
261 SVD 0.8547
262 NOJ 0.8542
263 RNS 0.8540
264 5WU 0.8533
265 GAF 0.8530
266 J6W 0.8529
267 3OC 0.8521
268 8OZ 0.8508
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CA5; Ligand: 3EF; 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: 4ca5.bio1) has 50 residues
No: Leader PDB Ligand Sequence Similarity
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