Receptor
PDB id Resolution Class Description Source Keywords
4K90 1.8 Å EC: 3.4.24.- EXTRACELLULAR METALLOPROTEINASE FROM ASPERGILLUS ASPERGILLUS FUMIGATUS M36 PROTEASE HYDROLASE
Ref.: A FUNCTIONAL AND STRUCTURAL STUDY OF THE MAJOR METALLOPROTEASE SECRETED BY THE PATHOGENIC FUNGUS ASPERGILLUS FUMIGATUS. ACTA CRYSTALLOGR.,SECT.D V. 69 1946 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:708;
B:305;
A:707;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
BO3 A:706;
B:304;
A:705;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
61.833 B H3 O3 B(O)(...
CA A:703;
A:702;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
MLA A:704;
Valid;
none;
submit data
104.061 C3 H4 O4 C(C(=...
ZN A:701;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
NAG BMA NAG B:302;
Invalid;
none;
submit data n/a n/a n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4K90 1.8 Å EC: 3.4.24.- EXTRACELLULAR METALLOPROTEINASE FROM ASPERGILLUS ASPERGILLUS FUMIGATUS M36 PROTEASE HYDROLASE
Ref.: A FUNCTIONAL AND STRUCTURAL STUDY OF THE MAJOR METALLOPROTEASE SECRETED BY THE PATHOGENIC FUNGUS ASPERGILLUS FUMIGATUS. ACTA CRYSTALLOGR.,SECT.D V. 69 1946 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 4K90 - MLA C3 H4 O4 C(C(=O)O)C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 4K90 - MLA C3 H4 O4 C(C(=O)O)C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4K90 - MLA C3 H4 O4 C(C(=O)O)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MLA; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 MLA 1 1
2 AAE 0.6 0.631579
3 98J 0.428571 0.608696
4 0L1 0.411765 0.619048
5 GUA 0.411765 0.65
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4K90; Ligand: MLA; Similar sites found: 62
This union binding pocket(no: 1) in the query (biounit: 4k90.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4KX8 L2O VAL VAL ASP 0.001328 0.48774 1.86047
2 3MGB GHP 3MY 3FG GHP GHP OMY 3FG 0.01024 0.41346 2.50784
3 3G5K BB2 0.02545 0.40105 2.73224
4 1GSA ADP 0.001942 0.46587 2.7907
5 1YC4 43P 0.002696 0.43843 2.7907
6 2YPI PGA 0.01621 0.40412 2.7907
7 4XSU GLC 0.04624 0.40226 3.09278
8 2OKL BB2 0.02295 0.40118 3.24324
9 1ATL 0QI 0.02897 0.40333 3.46535
10 2VJ8 HA2 0.01648 0.44298 3.72093
11 4K37 SAM 0.01014 0.40855 3.72093
12 4R6W SAH 0.02288 0.4042 3.72093
13 4R6W PC 0.04204 0.4042 3.72093
14 1FBL HTA 0.003005 0.45398 4.05405
15 2ZXG S23 0.003861 0.45451 4.18605
16 4BXK 1IU 0.01776 0.42945 4.18605
17 3MTW M3R 0.01157 0.41203 4.62725
18 5H2D ERG 0.03754 0.40154 4.65116
19 1SAZ ACP 0.00427 0.41541 4.72441
20 3K60 ADP 0.00514 0.40612 4.93274
21 1HFS L04 0.01162 0.44307 5
22 3AHO 3A2 0.007437 0.43224 5.14139
23 1PZ4 PLM 0.01584 0.40073 5.17241
24 3GN8 DEX 0.004569 0.43093 5.22088
25 1RL4 BRR 0.01283 0.40616 5.85106
26 1MMQ RRS 0.006558 0.44679 5.88235
27 4W97 UCA 0.02073 0.40711 6
28 1U8V FAD 0.02472 0.41591 6.04651
29 4WZV E40 0.004178 0.46846 6.25
30 4GAA BES 0.01333 0.40972 6.42674
31 4ZW3 4S9 0.01053 0.44775 6.51163
32 3ZS7 ATP 0.01488 0.41184 6.51163
33 2QHD DAO 0.01963 0.41583 6.55738
34 4IN9 SER TRP PHE PRO 0.003234 0.4363 6.62651
35 2V57 PRL 0.0007945 0.45677 6.84211
36 2WG9 OCA 0.01168 0.40399 6.92308
37 5A3Y VAL LYS 0.0000003827 0.52384 6.94087
38 4QHP 32Q 0.002722 0.47749 6.94087
39 4ARF IP8 GLY PRO ALA 0.006624 0.44025 6.97674
40 2TCL RO4 0.00313 0.4675 7.10059
41 2IOR ADP 0.002514 0.41418 7.23404
42 3P0K FAD 0.01835 0.42678 7.44186
43 4B52 RDF 0.00002977 0.52479 7.56579
44 1S7N COA 0.01201 0.41146 7.69231
45 1S17 GNR 0.01545 0.42127 7.77778
46 1Q23 FUA 0.02412 0.40899 7.90698
47 2A3I C0R 0.002003 0.45264 8.3004
48 1Q3A NGH 0.003459 0.44274 8.48485
49 1BKC INN 0.01368 0.41207 8.59375
50 4CA5 3EF 0.008795 0.46314 8.83721
51 1ZPD CIT 0.01053 0.40233 8.83721
52 2XCM ADP 0.007605 0.4088 9.34579
53 1Q1Y BB2 0.01752 0.40578 9.94764
54 2FV5 541 0.02881 0.41346 10.2326
55 5G3N X28 0.009576 0.40985 10.2362
56 3DWB RDF 0.000006787 0.59417 10.6977
57 2D3M COA 0.01386 0.41878 11.6279
58 4IVG ANP 0.01219 0.40109 11.6279
59 3DBK RDF 0.0000002426 0.6777 12.093
60 4DR9 BB2 0.02055 0.4031 12.5
61 4LWP SAH 0.02257 0.40183 14.1304
62 1ZVX FIN 0.01003 0.45342 15.3374
Feedback