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Receptor
PDB id Resolution Class Description Source Keywords
4CA6 1.91 Å EC: 3.4.15.1 HUMAN ANGIOTENSIN CONVERTING ENZYME N-DOMAIN IN COMPLEX WITH 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
ZN B:1001;
A:1001;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
CL A:1002;
B:1003;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
P6G B:1622;
Invalid;
none;
submit data
282.331 C12 H26 O7 C(COC...
PEG B:1623;
A:1624;
A:1622;
B:1624;
B:1621;
A:1626;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
FUC NAG B:1611;
A:1611;
Invalid;
Invalid;
none;
none;
submit data
351.352 n/a O=C(N...
NAG NAG B:1614;
A:1614;
Invalid;
Invalid;
none;
none;
submit data
408.404 n/a O=C(N...
3EF A:1630;
B:1630;
Valid;
Valid;
none;
none;
Ki = 180 nM
711.697 C38 H38 N3 O9 P c1ccc...
NAG NAG FUC BMA A:1616;
Invalid;
none;
submit data n/a n/a n/a n/a
NAG NAG BMA B:1616;
Invalid;
none;
submit data
570.545 n/a O=C(N...
PG4 A:1625;
Invalid;
none;
submit data
194.226 C8 H18 O5 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BXK 2.2 Å EC: 3.4.15.1 CRYSTAL STRUCTURE OF THE ANGIOTENSIN-1 CONVERTING ENZYME N- DOMAIN IN COMPLEX WITH A DOMAIN-SPECIFIC INHIBITOR HOMO SAPIENS HYDROLASE METALLOPROTEASE PROTEASE INHIBITOR
Ref.: FRAGMENT-BASED DESIGN FOR THE DEVELOPMENT OF N-DOMA SELECTIVE ANGIOTENSIN-1 CONVERTING ENZYME INHIBITOR CLIN.SCI. V. 126 305 2014
Members (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 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
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 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
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 : 4BXK; Ligand: 1IU; Similar sites found with APoc: 152
This union binding pocket(no: 1) in the query (biounit: 4bxk.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 5NNT DPV None
2 2YB9 HA0 1.27186
3 1EKX PAL 1.60772
4 5KD8 TNR 1.61002
5 4K10 NI9 1.65746
6 3G4G D71 1.66271
7 4KX8 L2O VAL VAL ASP 1.74881
8 5KDX GAL TNR 1.74881
9 5X7Q GLC 1.74881
10 5FPN KYD 1.74881
11 3G58 988 1.83727
12 2WH8 II2 1.93705
13 4V3I ASP LEU THR ARG PRO 1.94553
14 4GAA BES 2.13465
15 2OKL BB2 2.16216
16 4TMN 0PK 2.21519
17 5ZI7 GLU 2.22576
18 5NM7 GLY 2.25564
19 2FV5 541 2.29885
20 3C88 ARG ARG GLY CYS NH2 2.31481
21 1BKC INN 2.34375
22 5L44 K26 2.54372
23 1Q1Y BB2 2.6178
24 1ZED PNP 2.68595
25 2FGE ALA ALA LEU THR ARG ALA 2.7027
26 1K1Y MAL 2.7027
27 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.72109
28 2BP1 FLC 2.77778
29 3R9V DXC 2.7972
30 2TCL RO4 2.95858
31 1FBL HTA 2.97297
32 3ROE THM 3.01887
33 2GWH PCI 3.02013
34 2J83 BAT 3.05344
35 2HBL AMP 3.17073
36 3B6O TMP 3.23887
37 3O01 DXC 3.24675
38 4DD8 BAT 3.36538
39 3AHO 3A2 3.36879
40 1AUA BOG 3.37838
41 3UEC ALA ARG TPO LYS 3.42466
42 1KUK PCA LYS TRP 3.44828
43 2W14 WR2 3.46535
44 1Y79 LYS TRP 3.49762
45 1Y79 GLY ASP 3.49762
46 4QHP 32Q 3.49762
47 5G1N PAL 3.50318
48 3D3X ARG ILE MET GLU NH2 3.51288
49 1KAP GLY SER ASN SER 3.54906
50 1G27 BB1 3.57143
51 4JD0 1KH 3.58566
52 3FJG 3PG 3.58566
53 4B52 RDF 3.61842
54 5MTE BB2 3.64964
55 6F8B CXH 3.65448
56 2ZXG S23 3.6566
57 5V4R MGT 3.7037
58 4NV1 TYD 3.7037
59 1RL4 BRR 3.7234
60 1R55 097 3.73832
61 3ZVS MLI 3.75
62 1YP0 PEF 3.76569
63 1OF8 PEP 3.78378
64 1R6N 434 3.79147
65 4EOX 0S5 3.94089
66 3E3U NVC 4.06091
67 1RM8 BAT 4.14201
68 4K90 MLA 4.18605
69 3E70 GDP 4.26829
70 4I90 CHT 4.29043
71 1LQY BB2 4.34783
72 1YP1 LYS ASN LEU 4.45545
73 1ATL 0QI 4.45545
74 5VZ0 2BA 4.61049
75 5A4W QCT 4.71698
76 5O7E 9NB 4.83461
77 3KO0 TFP 4.9505
78 4JE7 BB2 5.07614
79 1NU4 MLA 5.15464
80 3DWB RDF 5.24642
81 1XK5 TPG 5.39216
82 1HFS L04 5.625
83 2BCG GER 5.73951
84 5WHT SIA GAL 5.7971
85 5WHT SIA 5.7971
86 4IN9 SER TRP PHE PRO 6.0241
87 4DO1 ANN 6.09756
88 1S17 GNR 6.11111
89 1OCU PIB 6.17284
90 5UGW GSH 6.28571
91 1WS1 BB2 6.41026
92 4XCP PLM 6.47059
93 5TVI O8N 6.52174
94 4RHS SIA SIA GAL 6.55738
95 3Q2H QHF 6.73401
96 4DNJ ANN 6.79612
97 5JF2 SF7 6.86275
98 1W0H AMP 6.86275
99 4WZV E40 6.875
100 2VWA PTY 6.93069
101 6BR8 PGV 7.14286
102 3A8H TAY 7.24638
103 3KP6 SAL 7.28477
104 4UCC ZKW 7.29614
105 3HBV ALA LYS ALA SER GLN ALA ALA 7.35931
106 4AIG FLX 7.46269
107 1W6O LAT 7.46269
108 5A3Y VAL LYS 7.48175
109 4AR8 IP8 GLY PRO ALA 7.61421
110 5N26 CPT 7.69231
111 4OKE AMP 7.7381
112 3M6P BB2 8.29016
113 2XQ0 BES 8.58506
114 5LX9 OLB 8.80282
115 1MMQ RRS 8.82353
116 5UC9 MYR 8.84956
117 4DR9 BB2 8.85417
118 2GTE VA 8.87097
119 4WKI 3PW 8.93617
120 4RJD TFP 9.09091
121 1WLJ U5P 9.52381
122 1SC3 MLI 9.55056
123 5AEW BNL 9.57447
124 2IDO TMP 9.63855
125 5OCA 9QZ 9.67742
126 5C9J DAO 10.101
127 5Z46 GST 10.356
128 5CHR 4NC 10.9489
129 2Z8L NAG FUC SIA GAL 11.5385
130 6A46 DCM 12.5
131 5KAU RHQ 12.7273
132 1SBR VIB 13
133 1QJI PKF 13.5
134 2Y69 CHD 13.5135
135 2V5E SCR 14.8515
136 4HBM 0Y7 15
137 1Q3A NGH 15.1515
138 5H0U HIS HIS HIS HIS HIS HIS 15.8824
139 3ZW2 NAG GAL FUC 16.092
140 1DZT TPE 16.3934
141 3N7S 3N7 16.5217
142 2BS5 BGC GAL FUC 16.6667
143 5W97 CHD 17.0213
144 5Z84 CHD 17.0213
145 5ZCO CHD 17.0213
146 4YSX E23 17.3077
147 5LWY OLB 21.0084
148 5A0R ACE GLU VAL ASN PRO 21.2121
149 3G5K BB2 21.3115
150 1KQR MNA 21.7877
151 5ET3 60C 26.6667
152 1UO5 PIH 44.1176
Pocket No.: 2; Query (leader) PDB : 4BXK; Ligand: 1IU; Similar sites found with APoc: 15
This union binding pocket(no: 2) in the query (biounit: 4bxk.bio2) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 1HFU NAG NDG 1.78926
2 1RZM PEP 2.36686
3 2GBB CIT 2.5641
4 2O1V ADP 2.86169
5 2C91 TLA 2.95858
6 2FP2 TSA 3.61446
7 5XJD 87L 4.54545
8 3R6K FUC GAL GLA 4.91803
9 5A86 D7E 5.41401
10 1EUS DAN 5.75342
11 5M36 9SZ 6.9869
12 6EWZ GTP 7.59494
13 4DXG NDG FUC SIA GAL 9.80392
14 3WUC GLC GAL 13.1387
15 2P3I MNA 20.4969
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