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: 131
This union binding pocket(no: 1) in the query (biounit: 4dv8.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3B6C SDN 0.01451 0.4322 1.28205
2 4QHP 32Q 0.0002659 0.4769 1.3308
3 5L44 K26 0.001092 0.46632 1.3308
4 5KDS A2G THR ALA PRO GLY GLY NAG SIA 0.001411 0.461 1.3308
5 5N9X THR 0.04196 0.40342 1.3308
6 3HBV ALA LYS ALA SER GLN ALA ALA 0.001497 0.46908 1.51515
7 2FV5 541 0.001208 0.42241 1.53257
8 1BKC INN 0.0000542 0.54107 1.5625
9 4DR9 BB2 0.00004714 0.53156 1.5625
10 2OG2 MLI 0.0225 0.43589 1.67131
11 4OKD GLC GLC GLC 0.01811 0.43305 1.71103
12 2HHP FLC 0.01646 0.42656 1.71103
13 3B0P FMN 0.02527 0.40087 1.71429
14 1VBJ CIT 0.03523 0.4097 1.77936
15 1ATL 0QI 0.0001211 0.40333 1.9802
16 1FGX U5P 0.02613 0.42828 2.08333
17 1I0B PEL 0.006081 0.42877 2.10843
18 5AX9 4KT 0.0204 0.40221 2.27273
19 5KDX GAL TNR 0.006779 0.45339 2.28137
20 5EHR 5OD 0.01026 0.42723 2.28137
21 1Y79 LYS TRP 0.0007596 0.49498 2.47148
22 4D4U FUC GAL NAG 0.04578 0.406 2.53968
23 5T96 79J 0.04678 0.40447 2.63158
24 2XQ0 BES 0.00008747 0.54414 2.6616
25 4IA6 EIC 0.03298 0.41432 2.6616
26 1HFE CYS 0.04528 0.40459 2.6616
27 4Z1D PEP 0.04708 0.40187 2.6616
28 1KAP GLY SER ASN SER 0.001035 0.47708 2.71399
29 1S17 GNR 0.0003126 0.48261 2.77778
30 1R55 097 0.00006136 0.5522 2.80374
31 4WOV 3SM 0.03458 0.40061 2.83912
32 1XVB 3BR 0.01374 0.4248 2.94118
33 1Q19 SSC 0.02688 0.4211 2.98211
34 3LLZ GAL NGA 0.0336 0.40762 3.00752
35 4GAA BES 0.00001752 0.55211 3.04183
36 1TV5 N8E 0.01842 0.43715 3.16027
37 1RL4 BRR 0.0007143 0.50258 3.19149
38 3G58 988 0.03241 0.40554 3.23194
39 1XM4 PIL 0.02506 0.40771 3.26633
40 1XMU ROF 0.02501 0.40432 3.26633
41 1XMY ROL 0.04514 0.40158 3.26633
42 1NLM UD1 0.01385 0.41014 3.2967
43 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.01284 0.44239 3.34728
44 1QHO MAL 0.01929 0.41075 3.42205
45 4ZVI 4S4 0.005331 0.42607 3.44828
46 2Q89 6CS 0.03482 0.4076 3.50195
47 1QKQ MAN 0.02703 0.40849 3.52113
48 2TCL RO4 0.000367 0.47498 3.5503
49 1Q3A NGH 0.0002249 0.52267 3.63636
50 2H92 C5P 0.03047 0.40008 3.65297
51 4YSX E23 0.01663 0.42899 3.7234
52 4YSX MLI 0.04923 0.40052 3.7234
53 3ZVS MLI 0.0001075 0.50565 3.75
54 1YKD CMP 0.006489 0.42563 3.76884
55 5KD8 TNR 0.0009112 0.4969 3.80228
56 3D3X ARG ILE MET GLU NH2 0.008988 0.40648 3.98126
57 1RM8 BAT 0.001052 0.49354 4.14201
58 4FBL SPD 0.04603 0.40112 4.27046
59 4WZV E40 0.002293 0.42581 4.375
60 2ZXG S23 0.0001517 0.47116 4.56274
61 3DBK RDF 0.001413 0.45256 4.65116
62 3GGF GVD 0.01114 0.42162 4.65116
63 2OUA AES 0.01177 0.44514 4.78723
64 2OKL BB2 0.0003359 0.48587 4.86486
65 1WS1 BB2 0.00001841 0.55107 5.12821
66 4V3I ASP LEU THR ARG PRO 0.02508 0.42278 5.13308
67 1P0Z FLC 0.01661 0.43038 5.34351
68 5U75 SIA GAL NDG FUC 0.03839 0.40438 5.35714
69 3Q2H QHF 0.0001499 0.49724 5.38721
70 1QJI PKF 0.01128 0.41776 5.5
71 4KX8 L2O VAL VAL ASP 0.000185 0.48835 5.51331
72 5V4R MGT 0.004001 0.46573 5.55556
73 1YNS HPO 0.01685 0.42709 5.74713
74 1WLJ U5P 0.01292 0.44073 5.82011
75 2PEL LAT 0.04524 0.40737 5.9322
76 5LX9 OLB 0.0053 0.43744 5.98592
77 4TMN 0PK 0.001779 0.43364 6.01266
78 4B52 RDF 0.001625 0.46255 6.25
79 5C2N NAG 0.02444 0.42062 6.25
80 3AQA BYH 0.02851 0.41491 6.25
81 4WNP 3RJ 0.0176 0.41545 6.27178
82 3NV6 CAM 0.0249 0.40331 6.41593
83 4WKI 3PW 0.0001446 0.51978 6.80851
84 5EY0 GTP 0.02417 0.41215 6.84411
85 5JF2 SF7 0.001017 0.45912 6.86275
86 3KO0 TFP 0.0178 0.42983 6.93069
87 1HTW ADP 0.02843 0.40849 6.96203
88 2POC UD1 0.03758 0.40583 7.08447
89 1JOC ITP 0.0077 0.4344 7.2
90 1Q1Y BB2 0.0003477 0.49527 7.32984
91 1YP1 LYS ASN LEU 0.0001351 0.54143 7.42574
92 4QAG F95 0.01497 0.41347 7.5188
93 3AHO 3A2 0.0005752 0.45089 7.60456
94 4LH7 NMN 0.02972 0.41803 7.73994
95 1HBK MYR 0.02079 0.42749 7.86517
96 3K8D CTP 0.02274 0.40637 7.95455
97 3E3U NVC 0.0000814 0.52607 8.12183
98 4JE7 BB2 0.003452 0.43475 8.12183
99 3G5K BB2 0.0002539 0.49662 8.19672
100 4LWU 20U 0.01925 0.40993 8.23529
101 5XQL C2E 0.01186 0.43254 8.24742
102 3M6P BB2 0.00007772 0.51562 8.29016
103 4ZW3 4S9 0.0004416 0.42777 8.36502
104 2O1V ADP 0.03923 0.40122 8.55513
105 3N7S 3N7 0.03972 0.40815 8.69565
106 2F67 12B 0.03582 0.40521 8.69565
107 2F62 12M 0.03633 0.40398 8.69565
108 3UWB BB2 0.001863 0.43613 9.09091
109 1LQY BB2 0.00007663 0.51591 9.78261
110 4DD8 BAT 0.00009992 0.54846 10.0962
111 1G27 BB1 0.0001509 0.49712 10.7143
112 3R4S SIA 0.03893 0.40385 11.0609
113 2J83 BAT 0.0001179 0.49715 11.4504
114 1OCU PIB 0.03346 0.42525 11.7284
115 2W14 WR2 0.00007769 0.52706 11.8812
116 3BY9 SIN 0.03893 0.41263 11.9231
117 2IDO TMP 0.04344 0.40615 12.0482
118 2GBB CIT 0.01795 0.42286 12.1795
119 1MMQ RRS 0.0001397 0.5037 12.3529
120 4AR8 IP8 GLY PRO ALA 0.00001258 0.55897 12.6904
121 3HY9 098 0.0003429 0.48077 13.1222
122 4OAS 2SW 0.01842 0.41088 13.5417
123 3DWB RDF 0.004945 0.44312 15.5894
124 1UNQ 4IP 0.02184 0.4248 16
125 2Y69 CHD 0.02319 0.42338 19.7674
126 5A0R ACE GLU VAL ASN PRO 0.002795 0.41641 21.2121
127 2VOH CIT 0.02317 0.42028 21.6561
128 4IN9 SER TRP PHE PRO 0.006516 0.4486 24.6988
129 2XCM ADP 0.03009 0.40035 28.3784
130 1LNX URI 0.0328 0.41637 32.0988
131 1M2Z BOG 0.0036 0.49229 33.3333
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