Receptor
PDB id Resolution Class Description Source Keywords
1UZF 2 Å EC: 3.2.1.- COMPLEX OF THE ANTI-HYPERTENSIVE DRUG CAPTOPRIL AN THE HUMAN TESTICULAR ANGIOTENSIN I-CONVERTING ENZYME HOMO SAPIENS METALLOPROTEASE HYDROLASE INHIBITOR CAPTOPRIL ZINC DEPENPEPTIDASE ANTI-HYPERTENSIVE DRUG
Ref.: STRUCTURAL DETAILS ON THE BINDING OF ANTIHYPERTENSI CAPTOPRIL AND ENALAPRILAT TO HUMAN TESTICULAR ANGIO I-CONVERTING ENZYME BIOCHEMISTRY V. 43 8718 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:703;
A:704;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
MCO A:702;
 Valid;
 none;
 submit data
217.285 C9 H15 N O3 S C[C@H...
NAG A:691;
A:693;
 Invalid;
Invalid;
 none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
ZN A:701;
 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: MCO; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 X8Z 1 1
2 MCO 1 1
3 EER 0.777778 0.893617
4 EEO 0.744681 0.913043
5 EEL 0.652174 0.893617
6 N7P 0.488889 0.847826
7 N8P 0.488889 0.847826
8 EF9 0.428571 0.8
9 ZAH 0.428571 0.777778
10 GHE 0.423077 0.8
11 EF0 0.423077 0.833333
12 SLC 0.407407 0.803922
13 ALA PRO 0.403846 0.74
Similar Ligands (3D)
Ligand no: 1; Ligand: MCO; Similar ligands found: 163
No: Ligand Similarity coefficient
1 GLY PRO 0.9163
2 PSJ 0.9084
3 DAL DAL 0.9065
4 HA7 0.9049
5 AOS 0.9048
6 HDL 0.9021
7 XQI 0.8991
8 FA3 0.8966
9 TAG 0.8965
10 IPM 0.8955
11 4WK 0.8948
12 FOC 0.8946
13 GTC 0.8934
14 FIX 0.8912
15 C4L 0.8897
16 ASC 0.8892
17 K3Q 0.8883
18 FA1 0.8853
19 RAT 0.8851
20 ICT 0.8850
21 SDD 0.8835
22 SKM 0.8821
23 791 0.8821
24 E35 0.8819
25 XXG 0.8819
26 ADA 0.8818
27 CKU 0.8813
28 NCD 0.8804
29 AX3 0.8802
30 QAS 0.8802
31 REL 0.8801
32 23J 0.8801
33 2AL 0.8800
34 293 0.8797
35 8WT 0.8796
36 GCO 0.8791
37 C9E 0.8788
38 GZ8 0.8784
39 5RO 0.8784
40 VXX 0.8783
41 LNR 0.8781
42 6DP 0.8779
43 9KH 0.8779
44 CS2 0.8777
45 DOR 0.8772
46 4ME 0.8768
47 BDP 0.8764
48 OA3 0.8758
49 PRZ 0.8757
50 GZL 0.8755
51 8TX 0.8755
52 JTH 0.8744
53 AVI 0.8744
54 549 0.8739
55 3CR 0.8738
56 ORO 0.8738
57 I38 0.8735
58 55D 0.8732
59 SOR 0.8728
60 DEE 0.8728
61 GCU 0.8726
62 KJM 0.8724
63 AIN 0.8722
64 5ZZ 0.8718
65 E0O 0.8717
66 EVA 0.8716
67 R9S 0.8715
68 TRC 0.8715
69 DHK 0.8715
70 EGR 0.8709
71 3BU 0.8707
72 1AL 0.8705
73 VOH 0.8705
74 ZZZ 0.8703
75 EDR 0.8702
76 2CZ 0.8702
77 L99 0.8701
78 AH8 0.8698
79 UFO 0.8696
80 PZI 0.8695
81 EV0 0.8695
82 BGC 0.8694
83 FUD 0.8694
84 49N 0.8694
85 EPR 0.8693
86 NFQ 0.8692
87 JND 0.8692
88 SAF 0.8690
89 R9Y 0.8688
90 O2A 0.8681
91 CIT 0.8679
92 DQA 0.8678
93 8NX 0.8678
94 HL4 0.8675
95 NLQ 0.8671
96 AEH 0.8670
97 2D8 0.8667
98 PFL 0.8666
99 6J9 0.8666
100 069 0.8662
101 F69 0.8660
102 B4O 0.8659
103 GM7 0.8658
104 MIC 0.8655
105 HPT 0.8654
106 57O 0.8654
107 3MG 0.8654
108 GLO 0.8653
109 GDL 0.8653
110 61M 0.8652
111 OMD 0.8649
112 KTA 0.8646
113 ZXD 0.8645
114 4TU 0.8644
115 FBU 0.8641
116 256 0.8634
117 FLC 0.8633
118 AVJ 0.8631
119 GJS 0.8628
120 NDG 0.8626
121 M02 0.8625
122 PDC 0.8623
123 NAG 0.8620
124 H7Y 0.8619
125 QUS 0.8618
126 MJ2 0.8618
127 FBW 0.8617
128 GCB 0.8614
129 39U 0.8610
130 YQA 0.8610
131 M1Z 0.8609
132 QAT 0.8607
133 2C0 0.8603
134 3R6 0.8602
135 SHG 0.8600
136 RNT 0.8597
137 GHM 0.8594
138 LGC 0.8594
139 F12 0.8590
140 CCB 0.8589
141 KG1 0.8588
142 SYM 0.8586
143 NSG 0.8579
144 KDO 0.8576
145 AS3 0.8574
146 APS 0.8572
147 SOL 0.8571
148 HHH 0.8571
149 N7I 0.8568
150 2B4 0.8565
151 67X 0.8560
152 EMZ 0.8557
153 4P0 0.8555
154 A7K 0.8552
155 SF9 0.8547
156 KBR 0.8543
157 8W9 0.8538
158 3IT 0.8537
159 XCZ 0.8535
160 6R8 0.8534
161 F31 0.8533
162 IBM 0.8517
163 MRW 0.8516
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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