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Receptor
PDB id Resolution Class Description Source Keywords
4AIG 2 Å EC: 3.4.24.46 ADAMALYSIN II WITH PHOSPHONATE INHIBITOR CROTALUS ADAMANTEUS SNAKE VENOM METALLOENDOPEPTIDASE ZINC PROTEASE
Ref.: 2 ANGSTROM X-RAY STRUCTURE OF ADAMALYSIN II COMPLEXED WITH A PEPTIDE PHOSPHONATE INHIBITOR ADOPTING A RETRO-BINDING MODE. FEBS LETT. V. 418 319 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:250;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
FLX A:400;
Valid;
none;
ic50 = 0.3 uM
447.421 C21 H26 N3 O6 P CC(C)...
ZN A:999;
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
4AIG 2 Å EC: 3.4.24.46 ADAMALYSIN II WITH PHOSPHONATE INHIBITOR CROTALUS ADAMANTEUS SNAKE VENOM METALLOENDOPEPTIDASE ZINC PROTEASE
Ref.: 2 ANGSTROM X-RAY STRUCTURE OF ADAMALYSIN II COMPLEXED WITH A PEPTIDE PHOSPHONATE INHIBITOR ADOPTING A RETRO-BINDING MODE. FEBS LETT. V. 418 319 1997
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4AIG ic50 = 0.3 uM FLX C21 H26 N3 O6 P CC(C)C[C@@....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1DTH ic50 = 6 nM BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
2 1ATL Ki = 0.52 uM 0QI C17 H25 N O4 S CC(C)C[C@H....
3 4AIG ic50 = 0.3 uM FLX C21 H26 N3 O6 P CC(C)C[C@@....
4 2W12 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
5 2W15 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
6 2W13 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
7 2W14 ic50 = 22.2 uM WR2 C20 H33 N5 O5 S CC(C)C[C@H....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1KUI Ki = 0.169 mM PCA GLN TRP n/a n/a
2 1KUG Ki = 160 uM PCA ASN TRP n/a n/a
3 1KUK Ki = 0.124 mM PCA LYS TRP n/a n/a
4 1R55 - 097 C15 H29 N3 O5 CC(C)C[C@H....
5 1DTH ic50 = 6 nM BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
6 1ATL Ki = 0.52 uM 0QI C17 H25 N O4 S CC(C)C[C@H....
7 4DD8 - BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
8 4AIG ic50 = 0.3 uM FLX C21 H26 N3 O6 P CC(C)C[C@@....
9 1YP1 - LYS ASN LEU n/a n/a
10 2W12 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
11 2W15 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
12 2W13 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
13 2W14 ic50 = 22.2 uM WR2 C20 H33 N5 O5 S CC(C)C[C@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FLX; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 FLX 1 1
2 PRO LEU PAT 0.509804 0.769231
3 TRP LEU PHE VAL GLN ARG ASP SER LYS GLU 0.432692 0.677966
4 0ZN 0.428571 0.655738
5 TRP GLU GLU LEU 0.409524 0.634921
6 ALA LEU ASP LYS TRP ASP 0.40678 0.602941
7 RDF 0.405172 0.820895
8 GM6 0.401961 0.741935
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AIG; Ligand: FLX; Similar sites found with APoc: 186
This union binding pocket(no: 1) in the query (biounit: 4aig.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 3KO0 TFP None
2 5N26 CPT None
3 4RJD TFP None
4 4RHP PEF None
5 1ZEI CRS None
6 3KP6 SAL None
7 3RET PYR None
8 3RET SAL None
9 6AYI C3G None
10 1R6N 434 0.995025
11 1YMT DR9 1.49254
12 1M5B BN1 1.49254
13 1NX0 ALA LYS ALA ILE ALA 1.7341
14 1G27 BB1 1.78571
15 4DV8 0LX 1.99005
16 2YPO PHE 1.99005
17 1DKF BMS 1.99005
18 3ETG GTP 1.99005
19 5UGW GSH 2.28571
20 5M36 9SZ 2.48756
21 2BCG GER 2.48756
22 3VOZ 04A 2.48756
23 5M37 9SZ 2.48756
24 4DE2 DN3 2.48756
25 4DR9 BB2 2.60417
26 3N7S 3N7 2.6087
27 4EKQ NPO 2.6738
28 1LQY BB2 2.71739
29 1SJD NPG 2.98507
30 5KD8 TNR 2.98507
31 5WIU AQD 2.98507
32 3R1V AZB 3.14961
33 3UWB BB2 3.24675
34 5JF2 SF7 3.48259
35 5EK3 5PK 3.48259
36 1M13 HYF 3.48259
37 4RFM 3P6 3.48259
38 5OGX FAD 3.48259
39 2RL1 UD1 3.48259
40 4B52 RDF 3.48259
41 3LKF PC 3.48259
42 2J1P GRG 3.48259
43 1ZPD CIT 3.48259
44 2UXI G50 3.48259
45 3KXC PLM 3.60825
46 1ONI BEZ 3.62319
47 2V57 PRL 3.68421
48 2OKL BB2 3.78378
49 2GBB CIT 3.84615
50 3O01 DXC 3.9801
51 5KDS A2G THR ALA PRO GLY GLY NAG SIA 3.9801
52 1GNI OLA 3.9801
53 1NE7 16G 3.9801
54 1YP0 PEF 3.9801
55 2UW1 GVM 3.9801
56 2IVD FAD 3.9801
57 1Q1Y BB2 4.18848
58 1RL4 BRR 4.25532
59 5CSD ACD 4.40252
60 3C88 ARG ARG GLY CYS NH2 4.47761
61 2XQ0 BES 4.47761
62 5IKH 6BW 4.47761
63 3FUR Z12 4.47761
64 3ZSN MIV 4.47761
65 5IM3 DTP 4.47761
66 3W5N RAM 4.47761
67 4QHP 32Q 4.97512
68 3B9Z CO2 4.97512
69 3D3X ARG ILE MET GLU NH2 4.97512
70 4XH4 ANP 4.97512
71 4XH4 PPI 4.97512
72 3X0V FAD 4.97512
73 5ZI7 GLU 4.97512
74 6H8S FSZ 4.97512
75 1SBR VIB 5
76 1FBL HTA 5.47264
77 2Z7I 742 5.47264
78 4UMJ BFQ 5.47264
79 5O7E 9NB 5.47264
80 4UP4 GAL NAG 5.47264
81 4B7X NAP 5.47264
82 3V66 D3A 5.47264
83 3NB0 G6P 5.47264
84 1S17 GNR 5.55556
85 5A0R ACE GLU VAL ASN PRO 5.55556
86 5CHR 4NC 5.83942
87 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 5.92105
88 1ZED PNP 5.97015
89 4CA5 3EF 5.97015
90 3HBV ALA LYS ALA SER GLN ALA ALA 5.97015
91 5GUE GGS 5.97015
92 1N1G BCP 5.97015
93 3WCA FPS 5.97015
94 4ELG 52J 6.0241
95 4JE7 BB2 6.09137
96 5LX9 OLB 6.33803
97 5LX9 OLA 6.33803
98 2J83 BAT 6.46766
99 5W7B MYR 6.46766
100 4TQK NAG 6.46766
101 5MB4 NAG 6.46766
102 2TCL RO4 6.50888
103 4ZGM 32M 6.55738
104 5U1M ACE LEU TYR ALA SER SER ASN PRO ALA PTR 6.66667
105 3RV5 DXC 6.74157
106 4WZV E40 6.875
107 2VWA PTY 6.93069
108 4GAA BES 6.96517
109 4BNU 9KQ 6.96517
110 6CS8 F9Y 6.96517
111 4RW3 PLM 6.96517
112 3WDM ADN 6.96517
113 5G57 6M5 6.96517
114 1XQP 8HG 6.96517
115 4WH9 3M8 7.10383
116 2EW5 Y12 7.18232
117 4EOX 0S5 7.46269
118 4G6I RS3 7.46269
119 4BXK 1IU 7.46269
120 3WLE NAD 7.46269
121 5OLK DTP 7.9602
122 1ZVX FIN 7.97546
123 5MTE BB2 8.0292
124 3ZVS MLI 8.125
125 3WV1 WHH 8.18713
126 1RM8 BAT 8.28402
127 4O4Z N2O 8.44156
128 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 8.45771
129 4PYW ACE THR THR ALA ILE NH2 8.45771
130 1MMQ RRS 8.82353
131 2GWH PCI 8.95522
132 4C2G ALA ALA ALA ALA 8.95522
133 4C2C ALA ALA ALA 8.95522
134 3OKI OKI 8.95522
135 6BVM EBV 8.98204
136 4ZW3 4S9 9.45274
137 2ZCQ B65 9.45274
138 5AAV GW5 9.45274
139 4KX8 L2O VAL VAL ASP 9.45274
140 1MOQ GLP 9.45274
141 6CGN DA 9.45274
142 4IN9 SER TRP PHE PRO 9.63855
143 1TUU ADP 9.95025
144 1TUU AMP 9.95025
145 1TUU PIS 9.95025
146 1Q3A NGH 10.303
147 6BTN E8M 10.4478
148 6BTQ E8S 10.4478
149 1I0B PEL 10.4478
150 1HFS L04 10.625
151 3E3U NVC 10.6599
152 4EI7 GDP 10.9453
153 1ZGA HMK 11.2045
154 5LWY OLA 11.215
155 5LWY OLB 11.215
156 2YB9 HA0 11.4428
157 2VJ8 HA2 11.9403
158 3SP6 IL2 11.9403
159 4MRP GSH 11.9403
160 2ZXG S23 14.4279
161 1NU4 MLA 14.433
162 5OFW 9TW 14.9254
163 5N53 8NB 15.3846
164 4QJR PIZ 15.5102
165 1ZDT PEF 15.7676
166 1T0S BML 16.2791
167 3G5K BB2 16.9399
168 3AQT RCO 18.408
169 5V4R MGT 18.5185
170 3M6P BB2 18.6528
171 3G6N MET ALA SER 19.3717
172 1YOK P6L 19.9005
173 1YUC EPH 19.9005
174 4AR8 IP8 GLY PRO ALA 20.398
175 4OGQ 7PH 20.6897
176 4OGQ 3WM 20.6897
177 1WS1 BB2 24.359
178 2PRG BRL 25
179 2Y69 CHD 31.0811
180 5Z84 CHD 31.5068
181 5ZCO CHD 31.5068
182 5W97 CHD 31.5068
183 2FV5 541 35.3234
184 1BKC INN 36.8159
185 2HFP NSI 42.8571
186 3Q2H QHF 48.7562
187 3ET3 ET1 50
Pocket No.: 2; Query (leader) PDB : 4AIG; Ligand: FLX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4aig.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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