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Receptor
PDB id Resolution Class Description Source Keywords
4DV8 1.63 Å EC: 3.4.24.83 ANTHRAX LETHAL FACTOR METALLOPROTEINASE IN COMPLEX WITH THE ACID BASED SMALL MOLECULE PT8421 BACILLUS ANTHRACIS ENDOPEPTIDASE ZINC DEPENDENT HYDROLASE
Ref.: ANTIDOTES TO ANTHRAX LETHAL FACTOR INTOXICATION. PA EVALUATION OF CORE STRUCTURES AND FURTHER MODIFICAT THE C2-SIDE CHAIN. BIOORG.MED.CHEM.LETT. V. 22 2242 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0LX A:802;
Valid;
none;
Ki = 0.58 nM
406.466 C22 H28 F2 N2 O3 CO[C@...
MLI A:803;
Invalid;
none;
submit data
102.046 C3 H2 O4 C(C(=...
ZN A:801;
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
4DV8 1.63 Å EC: 3.4.24.83 ANTHRAX LETHAL FACTOR METALLOPROTEINASE IN COMPLEX WITH THE ACID BASED SMALL MOLECULE PT8421 BACILLUS ANTHRACIS ENDOPEPTIDASE ZINC DEPENDENT HYDROLASE
Ref.: ANTIDOTES TO ANTHRAX LETHAL FACTOR INTOXICATION. PA EVALUATION OF CORE STRUCTURES AND FURTHER MODIFICAT THE C2-SIDE CHAIN. BIOORG.MED.CHEM.LETT. V. 22 2242 2012
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4PKV ic50 = 5.6 uM 30R C18 H22 F N3 O4 S Cc1cc(ccc1....
2 4PKT ic50 = 14.9 uM 30O C17 H18 F N3 O6 S Cc1cc(ccc1....
3 5D1T ic50 = 10 uM 56R C18 H22 F N3 O4 S Cc1cc(ccc1....
4 4PKU ic50 = 30 uM 30P C17 H20 F N3 O4 S Cc1cc(ccc1....
5 4PKS ic50 = 15.2 uM 30H C16 H18 F N3 O4 S Cc1cc(ccc1....
6 4XM6 ic50 = 90 uM 41R C16 H25 F N2 O4 S Cc1cc(ccc1....
7 4PKW ic50 = 22.5 uM GM6 C20 H28 N4 O4 CC(C)C[C@H....
8 5D1S ic50 = 37 uM 56Q C11 H15 F N2 O4 S Cc1cc(ccc1....
9 1YQY Ki = 24 nM 915 C14 H19 F N2 O5 S Cc1cc(ccc1....
10 4PKR ic50 = 15.2 uM 2ZL C17 H19 F N2 O4 S Cc1cc(ccc1....
11 4DV8 Ki = 0.58 nM 0LX C22 H28 F2 N2 O3 CO[C@H](C[....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4PKV ic50 = 5.6 uM 30R C18 H22 F N3 O4 S Cc1cc(ccc1....
2 4PKT ic50 = 14.9 uM 30O C17 H18 F N3 O6 S Cc1cc(ccc1....
3 5D1T ic50 = 10 uM 56R C18 H22 F N3 O4 S Cc1cc(ccc1....
4 4PKU ic50 = 30 uM 30P C17 H20 F N3 O4 S Cc1cc(ccc1....
5 4PKS ic50 = 15.2 uM 30H C16 H18 F N3 O4 S Cc1cc(ccc1....
6 4XM6 ic50 = 90 uM 41R C16 H25 F N2 O4 S Cc1cc(ccc1....
7 4PKW ic50 = 22.5 uM GM6 C20 H28 N4 O4 CC(C)C[C@H....
8 5D1S ic50 = 37 uM 56Q C11 H15 F N2 O4 S Cc1cc(ccc1....
9 1YQY Ki = 24 nM 915 C14 H19 F N2 O5 S Cc1cc(ccc1....
10 4PKR ic50 = 15.2 uM 2ZL C17 H19 F N2 O4 S Cc1cc(ccc1....
11 4DV8 Ki = 0.58 nM 0LX C22 H28 F2 N2 O3 CO[C@H](C[....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4PKV ic50 = 5.6 uM 30R C18 H22 F N3 O4 S Cc1cc(ccc1....
2 4PKT ic50 = 14.9 uM 30O C17 H18 F N3 O6 S Cc1cc(ccc1....
3 5D1T ic50 = 10 uM 56R C18 H22 F N3 O4 S Cc1cc(ccc1....
4 4PKU ic50 = 30 uM 30P C17 H20 F N3 O4 S Cc1cc(ccc1....
5 4PKS ic50 = 15.2 uM 30H C16 H18 F N3 O4 S Cc1cc(ccc1....
6 4XM6 ic50 = 90 uM 41R C16 H25 F N2 O4 S Cc1cc(ccc1....
7 4PKW ic50 = 22.5 uM GM6 C20 H28 N4 O4 CC(C)C[C@H....
8 5D1S ic50 = 37 uM 56Q C11 H15 F N2 O4 S Cc1cc(ccc1....
9 1YQY Ki = 24 nM 915 C14 H19 F N2 O5 S Cc1cc(ccc1....
10 4PKR ic50 = 15.2 uM 2ZL C17 H19 F N2 O4 S Cc1cc(ccc1....
11 4DV8 Ki = 0.58 nM 0LX C22 H28 F2 N2 O3 CO[C@H](C[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 0LX; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 0LX 1 1
2 QI2 0.48913 0.83871
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DV8; Ligand: 0LX; Similar sites found with APoc: 197
This union binding pocket(no: 1) in the query (biounit: 4dv8.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 3B6C SDN 1.28205
2 4QHP 32Q 1.3308
3 5L44 K26 1.3308
4 5KDS A2G THR ALA PRO GLY GLY NAG SIA 1.3308
5 2VJ8 HA2 1.3308
6 5N9X THR 1.3308
7 3HBV ALA LYS ALA SER GLN ALA ALA 1.51515
8 6MVU K4V 1.52091
9 2FV5 541 1.53257
10 1BKC INN 1.5625
11 4DR9 BB2 1.5625
12 2RH1 CLR 1.6
13 1FBL HTA 1.62162
14 2OG2 MLI 1.67131
15 4OKD GLC GLC GLC 1.71103
16 2HHP FLC 1.71103
17 3B0P FMN 1.71429
18 1VBJ CIT 1.77936
19 5NM7 GLY 1.8797
20 3MKN DNB 1.89873
21 1KUK PCA LYS TRP 1.97044
22 1ATL 0QI 1.9802
23 4AIG FLX 1.99005
24 1FGX U5P 2.08333
25 5ZI7 GLU 2.09125
26 1I0B PEL 2.10843
27 1FUR MLT 2.14133
28 5AX9 4KT 2.27273
29 5KDX GAL TNR 2.28137
30 5U97 PIT 2.28137
31 5ZI9 FLC 2.30769
32 6H8S FSZ 2.32558
33 6BMS POV 2.34604
34 1Y79 LYS TRP 2.47148
35 4D4U FUC GAL NAG 2.53968
36 4ZLA BES 2.58964
37 5T96 79J 2.63158
38 2XQ0 BES 2.6616
39 4IA6 EIC 2.6616
40 1HFE CYS 2.6616
41 4Z1D PEP 2.6616
42 1KAP GLY SER ASN SER 2.71399
43 5UJ3 CE4 2.75862
44 1S17 GNR 2.77778
45 1R55 097 2.80374
46 4WOV 3SM 2.83912
47 1XVB 3BR 2.94118
48 6BTN E8M 2.9703
49 1Q19 SSC 2.98211
50 3LLZ GAL NGA 3.00752
51 4GAA BES 3.04183
52 5WXU FLC 3.13152
53 1TV5 N8E 3.16027
54 1RL4 BRR 3.19149
55 3A06 FOM 3.19149
56 3G58 988 3.23194
57 1XM4 PIL 3.26633
58 1XMU ROF 3.26633
59 1XMY ROL 3.26633
60 1NLM UD1 3.2967
61 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 3.34728
62 1QHO MAL 3.42205
63 4ZVI 4S4 3.44828
64 2Q89 6CS 3.50195
65 2BO4 FLC 3.52645
66 2TCL RO4 3.5503
67 3X01 AMP 3.56234
68 1Q3A NGH 3.63636
69 2H92 C5P 3.65297
70 4YSX E23 3.7234
71 4YSX MLI 3.7234
72 3ZVS MLI 3.75
73 1YKD CMP 3.76884
74 5KD8 TNR 3.80228
75 5NTD BES 3.83877
76 6BT4 KPM 3.9604
77 3D3X ARG ILE MET GLU NH2 3.98126
78 5AZC PGT 4
79 4QM7 GTP 4.09357
80 1RM8 BAT 4.14201
81 4DE2 DN3 4.18251
82 6GNF GLC 4.18251
83 4CA5 3EF 4.18251
84 4FBL SPD 4.27046
85 4WZV E40 4.375
86 5MTE BB2 4.37956
87 1Z42 FMN 4.43787
88 1Z41 FMN 4.43787
89 1Z48 FMN 4.43787
90 1Z44 FMN 4.43787
91 2ZXG S23 4.56274
92 5IUY BOG 4.63576
93 3GGF GVD 4.65116
94 2BHW NEX 4.74138
95 2OUA AES 4.78723
96 2OKL BB2 4.86486
97 4EOX 0S5 4.92611
98 3I6B KDO 5
99 2IMP LAC 5.01044
100 1WS1 BB2 5.12821
101 4V3I ASP LEU THR ARG PRO 5.13308
102 1P0Z FLC 5.34351
103 5U75 SIA GAL NDG FUC 5.35714
104 3Q2H QHF 5.38721
105 3UEC ALA ARG TPO LYS 5.47945
106 1QJI PKF 5.5
107 1TL2 NDG 5.50847
108 4KX8 L2O VAL VAL ASP 5.51331
109 6BR8 6OU 5.55556
110 5V4R MGT 5.55556
111 5YRG BGC GLC 5.6338
112 5YRL GLC GLC 5.6338
113 1YNS HPO 5.74713
114 1T0S BML 5.81395
115 1WLJ U5P 5.82011
116 2PEL LAT 5.9322
117 5LX9 OLB 5.98592
118 4TMN 0PK 6.01266
119 4B52 RDF 6.25
120 5C2N NAG 6.25
121 3AQA BYH 6.25
122 4WNP 3RJ 6.27178
123 5O7E 9NB 6.36132
124 3NV6 CAM 6.41593
125 3KIF GDL 6.60377
126 6A46 DCM 6.64062
127 4WKI 3PW 6.80851
128 5X3R 7Y3 6.82927
129 5EY0 GTP 6.84411
130 5JF2 SF7 6.86275
131 2NV2 GLN 6.86275
132 3KO0 TFP 6.93069
133 1HTW ADP 6.96203
134 2POC UD1 7.08447
135 1JOC ITP 7.2
136 2BCG GER 7.28155
137 1Q1Y BB2 7.32984
138 1YP1 LYS ASN LEU 7.42574
139 4QAG F95 7.5188
140 5NC1 NAG 7.59494
141 3AHO 3A2 7.60456
142 5DH3 5BS 7.61905
143 2RG0 CBI 7.67442
144 4LH7 NMN 7.73994
145 6CB2 OLC 7.84983
146 1HBK MYR 7.86517
147 3K8D CTP 7.95455
148 2WOR 2AN 8
149 4ZNO SUC 8.0597
150 3E3U NVC 8.12183
151 4JE7 BB2 8.12183
152 3G5K BB2 8.19672
153 4LWU 20U 8.23529
154 5XQL C2E 8.24742
155 3M6P BB2 8.29016
156 4ZW3 4S9 8.36502
157 2O1V ADP 8.55513
158 3N7S 3N7 8.69565
159 2F67 12B 8.69565
160 2F62 12M 8.69565
161 4UP4 GAL NAG 8.72818
162 3W6G FLC 8.7963
163 1BGQ RDC 8.88889
164 3UWB BB2 9.09091
165 4NAE 1GP 9.33333
166 1LQY BB2 9.78261
167 4DD8 BAT 10.0962
168 1G27 BB1 10.7143
169 3R4S SIA 11.0609
170 2J83 BAT 11.4504
171 1OCU PIB 11.7284
172 2W14 WR2 11.8812
173 3BY9 SIN 11.9231
174 2IDO TMP 12.0482
175 2GBB CIT 12.1795
176 1MMQ RRS 12.3529
177 4AR8 IP8 GLY PRO ALA 12.6904
178 6D5J FV4 13.1737
179 3KP6 SAL 13.245
180 4OAS 2SW 13.5417
181 2CXG GLC GLC 14.0684
182 3DWB RDF 15.5894
183 5LWY OLB 15.9664
184 1UNQ 4IP 16
185 5C9J DAO 17.1717
186 4G86 BNT 18.662
187 1NF8 BOG 19.3237
188 2Y69 CHD 19.7674
189 4OGQ 7PH 20.6897
190 4OGQ UMQ 20.6897
191 5A0R ACE GLU VAL ASN PRO 21.2121
192 2VOH CIT 21.6561
193 4IN9 SER TRP PHE PRO 24.6988
194 2XCM ADP 28.3784
195 1LNX URI 32.0988
196 1M2Z BOG 33.3333
197 1NU4 MLA 35.0515
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