Receptor
PDB id Resolution Class Description Source Keywords
4C2P 1.99 Å EC: 3.2.1.- CRYSTAL STRUCTURE OF HUMAN TESTIS ANGIOTENSIN-I CONVERTING E MUTANT R522K IN COMPLEX WITH CAPTOPRIL HOMO SAPIENS HYDROLASE CHLORIDE ACTIVATION HYPERTENSION
Ref.: MOLECULAR AND THERMODYNAMIC MECHANISMS OF THE CHLOR DEPENDENT HUMAN ANGIOTENSIN-I CONVERTING ENZYME (AC J.BIOL.CHEM. V. 289 1798 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:710;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
ZN A:701;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
CL A:702;
A:703;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
NAG NAG FUC BMA B:1;
Invalid;
none;
submit data
n/a n/a
GOL A:711;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
X8Z A:709;
Valid;
none;
submit data
217.285 C9 H15 N O3 S C[C@H...
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: X8Z; 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: X8Z; Similar ligands found: 140
No: Ligand Similarity coefficient
1 SER PRO 0.9410
2 GLY PRO 0.9332
3 SOR 0.9102
4 TAG 0.9044
5 AOS 0.9039
6 E35 0.9008
7 256 0.8962
8 V6F 0.8940
9 KJM 0.8940
10 CKU 0.8923
11 C4L 0.8921
12 SER THR 0.8916
13 VXX 0.8912
14 LNR 0.8907
15 XQI 0.8898
16 C9E 0.8896
17 GLO 0.8884
18 ASC 0.8873
19 FLC 0.8857
20 8WT 0.8847
21 K3Q 0.8846
22 JTH 0.8844
23 3MF 0.8843
24 NCD 0.8839
25 2AL 0.8839
26 6DP 0.8839
27 OIA 0.8837
28 R9Y 0.8837
29 ZXD 0.8835
30 CCB 0.8834
31 44V 0.8827
32 ORO 0.8825
33 ZZ2 0.8818
34 791 0.8817
35 4ME 0.8816
36 AX3 0.8809
37 NAG 0.8803
38 URC 0.8792
39 XXG 0.8790
40 A13 0.8781
41 23J 0.8779
42 DOR 0.8773
43 3IT 0.8767
44 60Q 0.8764
45 NDG 0.8764
46 BDP 0.8763
47 8NX 0.8760
48 GDL 0.8757
49 GC3 0.8756
50 D1X 0.8756
51 IJZ 0.8756
52 3CU 0.8755
53 DHK 0.8755
54 M1Z 0.8755
55 GCO 0.8753
56 HJH 0.8752
57 EGR 0.8750
58 L5V 0.8750
59 EDR 0.8749
60 H7Y 0.8748
61 GBN 0.8748
62 GV9 0.8745
63 3PG 0.8744
64 EOL 0.8742
65 2EC 0.8742
66 B4O 0.8740
67 55D 0.8739
68 TRA 0.8739
69 EVA 0.8737
70 KDF 0.8736
71 CIT 0.8734
72 8TX 0.8732
73 PRZ 0.8730
74 AFS 0.8726
75 NGT 0.8711
76 KDG 0.8711
77 FBU 0.8710
78 F31 0.8707
79 FUD 0.8705
80 92P 0.8704
81 EV0 0.8704
82 LEU PRO 0.8702
83 8GK 0.8700
84 AVI 0.8699
85 VOH 0.8699
86 NGO 0.8698
87 069 0.8693
88 DEE 0.8692
89 BGC 0.8691
90 X1E 0.8691
91 PZI 0.8688
92 6Q3 0.8684
93 6R8 0.8684
94 FOT 0.8682
95 2PG 0.8674
96 EPR 0.8669
97 ICT 0.8668
98 8XQ 0.8664
99 J9T 0.8663
100 UFO 0.8662
101 GCB 0.8656
102 2UZ 0.8655
103 HPT 0.8654
104 293 0.8652
105 5ZZ 0.8651
106 KTA 0.8650
107 A29 0.8642
108 XX3 0.8639
109 67Y 0.8638
110 AS3 0.8638
111 289 0.8636
112 SKM 0.8632
113 QUS 0.8626
114 3MG 0.8620
115 SOL 0.8619
116 PFL 0.8615
117 6J9 0.8612
118 GTR 0.8611
119 B2J 0.8607
120 NGW 0.8606
121 AIN 0.8605
122 MJ2 0.8594
123 R1P 0.8594
124 2LY 0.8592
125 4XV 0.8591
126 SEP 0.8586
127 M02 0.8585
128 DBH 0.8583
129 OA3 0.8582
130 W8G 0.8576
131 ATH 0.8569
132 O2A 0.8562
133 ZME 0.8560
134 XCZ 0.8549
135 8W9 0.8548
136 MMN 0.8548
137 4A5 0.8544
138 3M0 0.8522
139 3HA 0.8519
140 3F0 0.8505
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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