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Receptor
PDB id Resolution Class Description Source Keywords
4CA5 1.85 Å EC: 3.4.15.1 HUMAN ANGIOTENSIN CONVERTING ENZYME IN COMPLEX WITH A PHOSPHINIC 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEG A:1103;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
CL A:1002;
A:1003;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
ZN A:1001;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
ACT A:1100;
A:1102;
A:1101;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
NAG NAG FUC A:1629;
Invalid;
none;
submit data n/a n/a n/a n/a
NAG A:1632;
Invalid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
3EF A:1700;
Valid;
none;
Ki = 0.41 nM
711.697 C38 H38 N3 O9 P c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CA5 1.85 Å EC: 3.4.15.1 HUMAN ANGIOTENSIN CONVERTING ENZYME IN COMPLEX WITH A PHOSPHINIC 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 4 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 = 0.41 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 4 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 = 0.41 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 (53)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 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 = 180 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
4 4BZS Ki = 75 nM K26 C25 H34 N3 O8 P CC[C@H](C)....
5 5AMA - ASP SER n/a n/a
6 6F9R Ki = 10.6 uM D0W C25 H33 N3 O10 CC(=O)N[C@....
7 6H5X - FT8 C19 H24 N2 O4 S2 c1ccc(cc1)....
8 4UFB - LYS PRO n/a n/a
9 3NXQ - RX4 C21 H31 N4 O8 P C[C@H](C[P....
10 6F9V Ki = 171.9 nM D0Z C26 H40 N4 O9 S CS(=O)(=O)....
11 5AM9 - GLU VAL n/a n/a
12 5AM8 - PHE ARG HIS ASP SER GLY TYR n/a n/a
13 4BXK Ki = 11.21 nM 1IU C19 H29 N8 O5 P C[C@H](CP(....
14 6EN6 Ki = 11.45 nM BJ2 C18 H28 N4 O8 C[C@@H](C(....
15 6EN5 Ki = 11.45 nM BJ2 C18 H28 N4 O8 C[C@@H](C(....
16 4UFA - SAC ASP n/a n/a
17 3ZQZ - SLC C9 H13 N O3 Se C=C(C[SeH]....
18 2X8Z Ki = 11 nM X8Z C9 H15 N O3 S C[C@H](CS)....
19 2X97 Ki = 2200 nM RX4 C21 H31 N4 O8 P C[C@H](C[P....
20 2X93 - X93 C22 H30 N2 O5 C[C@@H](C(....
21 1J36 Ki = 18 nM LPR C21 H31 N3 O5 c1ccc(cc1)....
22 2X96 Ki = 94 uM RX3 C33 H36 N3 O7 P c1ccc(cc1)....
23 5A2R - MLT C4 H6 O5 C([C@H](C(....
24 4AA1 Ki = 76 uM ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
25 2X90 - EAL C18 H24 N2 O5 C[C@@H](C(....
26 2X92 - X92 C21 H28 N2 O5 C[C@@H](C(....
27 1J37 Ki = 1.1 nM MCO C9 H15 N O3 S C[C@H](CS)....
28 4CA8 Ki = 120 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
29 2X8Y - FLC C6 H5 O7 C(C(=O)[O-....
30 2X94 - X94 C17 H28 N2 O5 CCC[C@@H](....
31 4CA7 Ki = 24 nM 3EF C38 H38 N3 O9 P c1ccc(cc1)....
32 4ASQ - ARG PRO PRO GLY PHE SER PRO PHE ARG n/a n/a
33 2XHM - K26 C25 H34 N3 O8 P CC[C@H](C)....
34 2X95 - X95 C27 H34 N4 O5 c1ccc(cc1)....
35 4ASR - ARG PRO PRO GLY PHE THR PRO PHE ARG n/a n/a
36 2X91 Ki = 180 nM LPR C21 H31 N3 O5 c1ccc(cc1)....
37 6F9U - D0W C25 H33 N3 O10 CC(=O)N[C@....
38 1UZF - MCO C9 H15 N O3 S C[C@H](CS)....
39 3BKK Ki = 0.83 uM KAF C28 H30 N2 O6 c1ccc(cc1)....
40 1O8A - NXA C4 H7 N O4 C[C@@H](C(....
41 2XY9 Ki = 0.41 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
42 3L3N - LSW C27 H34 N4 O5 c1ccc(cc1)....
43 1UZE - EAL C18 H24 N2 O5 C[C@@H](C(....
44 6H5W - FT8 C19 H24 N2 O4 S2 c1ccc(cc1)....
45 4BZR - K26 C25 H34 N3 O8 P CC[C@H](C)....
46 4APH Ki = 4 uM ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
47 2YDM ic50 = 36.4 nM SLC C9 H13 N O3 Se C=C(C[SeH]....
48 1O86 - GLY C2 H5 N O2 C(C(=O)O)N
49 6F9T - D0Z C26 H40 N4 O9 S CS(=O)(=O)....
50 3BKL Ki = 0.679 uM KAW C30 H31 N3 O6 c1ccc(cc1)....
51 4CA5 Ki = 0.41 nM 3EF C38 H38 N3 O9 P c1ccc(cc1)....
52 4C2P - X8Z C9 H15 N O3 S C[C@H](CS)....
53 2OC2 Ki = 3 nM RX3 C33 H36 N3 O7 P c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3EF; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 3EF 1 1
2 3ES 1 1
3 BD5 0.46789 0.634921
4 R45 0.412214 0.771429
5 5MR 0.406015 0.8
6 CX1 0.401515 0.676056
7 R4C 0.4 0.728571
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: 143
This union binding pocket(no: 1) in the query (biounit: 4ca5.bio1) has 50 residues
No: Leader PDB Ligand Sequence Similarity
1 5NNT DPV None
2 5A3Y VAL LYS 1.27737
3 4RW3 TDA 1.3245
4 2XQ0 BES 1.35823
5 5KD8 TNR 1.61002
6 3ZUY TCH 1.85759
7 1Y79 LYS TRP 1.86757
8 3NB0 G6P 1.86757
9 1FBL HTA 1.89189
10 1TV5 N8E 2.0316
11 5L44 K26 2.03735
12 3A06 NDP 2.12766
13 2BHW NEX 2.15517
14 4KX8 L2O VAL VAL ASP 2.20713
15 4TMN 0PK 2.21519
16 3O01 DXC 2.27273
17 1ZED PNP 2.27273
18 2J83 BAT 2.29008
19 4QO5 NAG 2.30326
20 6F8B CXH 2.32558
21 4B7H NDP 2.52427
22 5O7E 9NB 2.54453
23 5ZI7 GLU 2.54669
24 3DWB RDF 2.54669
25 4DR9 BB2 2.60417
26 2V57 PRL 2.63158
27 2HHP FLC 2.64151
28 4QHP 32Q 2.71647
29 2ZXG S23 2.88625
30 1KUK PCA LYS TRP 2.95567
31 4UCC ZKW 3.00429
32 3X01 AMP 3.05344
33 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 3.06122
34 3ZOK GLY 3.1746
35 1HFU NAG NDG 3.18091
36 3B6O TMP 3.23887
37 3R6K FUC GAL GLA 3.27869
38 4B52 RDF 3.28947
39 1R6N 434 3.31754
40 6BR9 PGV 3.34262
41 2GWH PCI 3.3557
42 1YP1 LYS ASN LEU 3.46535
43 1KAP GLY SER ASN SER 3.54906
44 3E3U NVC 3.5533
45 3HBV ALA LYS ALA SER GLN ALA ALA 3.67965
46 3Q2H QHF 3.7037
47 2FV5 541 3.83142
48 4G86 BNT 3.87324
49 1BKC INN 3.90625
50 2W14 WR2 3.9604
51 4JE7 BB2 4.06091
52 2TCL RO4 4.14201
53 4DV8 0LX 4.18251
54 5KAU RHQ 4.24242
55 4GAA BES 4.24448
56 4WKI 3PW 4.25532
57 3ZVS MLI 4.375
58 5CHR 4NC 4.37956
59 2YB9 HA0 4.41426
60 3W54 RNB 4.55927
61 4OB6 S2T 4.69208
62 1WLJ U5P 4.7619
63 4TV1 36M 4.78088
64 2D5X L35 4.79452
65 4AR8 IP8 GLY PRO ALA 4.82234
66 4HBM 0Y7 5
67 6CB2 OLC 5.11945
68 1WS1 BB2 5.12821
69 6BR8 PGV 5.15873
70 2FGE ALA ALA LEU THR ARG ALA 5.26316
71 1XW6 GSH 5.50459
72 3M6P BB2 5.69948
73 1XZ3 ICF 5.74713
74 2BCG GER 5.82524
75 3KO0 TFP 5.94059
76 1ATL 0QI 5.94059
77 1G27 BB1 5.95238
78 4AIG FLX 5.97015
79 5N26 CPT 6.04396
80 5A0R ACE GLU VAL ASN PRO 6.06061
81 1ZVX FIN 6.13497
82 4DS8 A8S 6.2201
83 6A46 DCM 6.25
84 5KDX GAL TNR 6.28183
85 4ZW3 4S9 6.28183
86 4RC8 STE 6.30631
87 5K53 STE 6.48855
88 2HBL AMP 6.58537
89 4Q0A 4OA 6.62252
90 4IN9 SER TRP PHE PRO 6.62651
91 3NMV PYV 6.74157
92 5V4R MGT 6.79012
93 1Q1Y BB2 6.80628
94 3AHO 3A2 6.91489
95 1Q3A NGH 7.27273
96 1HFS L04 7.5
97 5H0U HIS HIS HIS HIS HIS HIS 7.64706
98 4DD8 BAT 7.69231
99 5JF2 SF7 7.84314
100 6BTN E8M 7.92079
101 1QJI PKF 8
102 1OCU PIB 8.02469
103 5MTE BB2 8.0292
104 2P3I MNA 8.07453
105 2OKL BB2 8.10811
106 4V1F BQ1 8.13953
107 1LQY BB2 8.15217
108 4OAS 2SW 8.33333
109 5WHU SIA GAL 8.72483
110 3WUC GLC GAL 8.75912
111 5LX9 OLB 8.80282
112 4K90 MLA 8.83721
113 1RM8 BAT 8.87574
114 2WOR 2AN 9
115 4WZV E40 9.375
116 1MMQ RRS 9.41177
117 1UUY PPI 9.58084
118 4OKE AMP 10.119
119 5WHT SIA GAL GLC 10.1449
120 5WHT SIA GAL 10.1449
121 5WHT SIA 10.1449
122 1W0H AMP 10.2941
123 3D3X ARG ILE MET GLU NH2 10.5386
124 2VWA PTY 10.8911
125 1S17 GNR 11.1111
126 5C9J DAO 11.1111
127 2Y69 CHD 11.3402
128 4RHS SIA SIA GAL 11.4754
129 4YSX E23 11.5385
130 3G5K BB2 12.0219
131 1NU4 MLA 12.3711
132 3KP6 SAL 12.5828
133 1RL4 BRR 12.766
134 2GTE VA 13.7097
135 1SBR VIB 14.5
136 2V5E SCR 14.8515
137 3NY4 SMX 15.0943
138 4EOX 0S5 15.2709
139 3UWB BB2 15.5844
140 1JGS SAL 15.942
141 5UGW GSH 16
142 5LWY OLB 20.1681
143 4OGQ 7PH 23.5294
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