Receptor
PDB id Resolution Class Description Source Keywords
2J83 2 Å EC: 3.4.24.- ULILYSIN METALLOPROTEASE IN COMPLEX WITH BATIMASTAT. METHANOSARCINA ACETIVORANS HYDROLASE IGFBP PROTEASE METALLOPROTEASE HYDROXAMATE INHICANCER METZINCIN
Ref.: SUBSTRATE SPECIFICITY OF A METALLOPROTEASE OF THE PAPPALYSIN FAMILY REVEALED BY AN INHIBITOR AND A PR COMPLEX. ARCH.BIOCHEM.BIOPHYS. V. 457 57 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BAT A:996;
B:996;
Valid;
Valid;
none;
none;
ic50 = 61 uM
477.64 C23 H31 N3 O4 S2 CC(C)...
CA A:997;
A:998;
B:2326;
B:997;
B:998;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
GOL A:1327;
A:1328;
B:1326;
B:1327;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ZN A:999;
B:999;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2J83 2 Å EC: 3.4.24.- ULILYSIN METALLOPROTEASE IN COMPLEX WITH BATIMASTAT. METHANOSARCINA ACETIVORANS HYDROLASE IGFBP PROTEASE METALLOPROTEASE HYDROXAMATE INHICANCER METZINCIN
Ref.: SUBSTRATE SPECIFICITY OF A METALLOPROTEASE OF THE PAPPALYSIN FAMILY REVEALED BY AN INHIBITOR AND A PR COMPLEX. ARCH.BIOCHEM.BIOPHYS. V. 457 57 2007
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 2J83 ic50 = 61 uM BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
2 3LUM - ARG VAL n/a n/a
3 3LUN - ARG VAL n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 2J83 ic50 = 61 uM BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
2 3LUM - ARG VAL n/a n/a
3 3LUN - ARG VAL n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 2J83 ic50 = 61 uM BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
2 3LUM - ARG VAL n/a n/a
3 3LUN - ARG VAL n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BAT; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 BAT 1 1
2 PLH 0.506024 0.767857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2J83; Ligand: BAT; Similar sites found: 68
This union binding pocket(no: 1) in the query (biounit: 2j83.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2VWA PTY 0.02996 0.40374 None
2 1S17 GNR 0.0001072 0.48045 1.66667
3 4YNU LGC 0.02842 0.40208 1.9084
4 1EXF GLY 0.002175 0.43485 2.06612
5 1Q1Y BB2 0.00005158 0.51143 2.09424
6 3E3U NVC 0.00002473 0.52616 2.53807
7 2YB9 HA0 0.02496 0.41344 2.67176
8 3AHO 3A2 0.006677 0.40632 2.67176
9 4B52 RDF 0.002072 0.4013 2.67176
10 4JE7 BB2 0.001284 0.43387 3.04569
11 2ZXG S23 0.000792 0.44813 3.05344
12 5T9F NAP 0.01562 0.40371 3.05344
13 5T9F TYR 0.01774 0.40219 3.05344
14 1GEG GLC 0.01755 0.42359 3.125
15 2OUA AES 0.007853 0.44334 3.19149
16 1WS1 BB2 0.00001052 0.53652 3.20513
17 3UWB BB2 0.0001001 0.46016 3.24675
18 3CV2 COA 0.03226 0.40159 3.43511
19 5V4R MGT 0.01218 0.41494 3.7037
20 2WBV SIA 0.03225 0.40904 3.7037
21 1JAY F42 0.01821 0.401 3.77358
22 1R6N 434 0.02751 0.40108 3.79147
23 1FBL HTA 0.0000003258 0.52254 3.81679
24 4WCX MET 0.01908 0.42453 3.81679
25 3D3X ARG ILE MET GLU NH2 0.003073 0.40158 3.81679
26 1YRO UDP 0.01817 0.40264 4.06504
27 1XVB BHL BHL 0.01717 0.41132 4.11765
28 4WKI 3PW 0.0000006651 0.60714 4.25532
29 2OKL BB2 0.00002764 0.51159 4.32432
30 4GAA BES 0.001131 0.44487 4.58015
31 4DR9 BB2 0.00001597 0.52834 4.6875
32 2V57 PRL 0.01025 0.42642 4.73684
33 1ZVX FIN 0.000004851 0.43369 4.90798
34 3DBK RDF 0.002557 0.42095 4.96183
35 3DWB RDF 0.001004 0.40878 4.96183
36 4IN9 SER TRP PHE PRO 0.000006529 0.5944 5.42169
37 4AR8 IP8 GLY PRO ALA 0.0004766 0.4618 5.72519
38 1MMQ RRS 0.000008929 0.53324 5.88235
39 1Q3A NGH 0.00000373 0.58852 6.06061
40 4ARF IP8 GLY PRO ALA 0.0002189 0.44513 6.10687
41 3B9Z CO2 0.03928 0.40814 6.18557
42 4GQL R47 0.00001431 0.41144 6.28931
43 1RL4 BRR 0.0001255 0.51985 6.38298
44 4AIG FLX 0.000001275 0.60246 6.46766
45 4ZW3 4S9 0.001315 0.45005 6.87023
46 3SVJ 4LI 0.0001822 0.46798 6.89655
47 1ATL 0QI 0.00000376 0.54218 6.93069
48 2TCL RO4 0.000006405 0.52727 7.10059
49 3M6P BB2 0.00001549 0.49613 7.25389
50 3WH2 FLC 0.01898 0.42186 7.48299
51 2FV5 541 0.000005481 0.45447 7.66284
52 1G27 BB1 0.0001006 0.48165 7.7381
53 1BKC INN 0.000003492 0.5731 7.8125
54 3KO0 TFP 0.005227 0.44073 7.92079
55 3G6N MET ALA SER 0.003389 0.44678 8.37696
56 2Z9I GLY ALA THR VAL 0.02488 0.40039 8.39695
57 1LQY BB2 0.0001069 0.48568 8.69565
58 1HFS L04 0.00004911 0.51116 9.375
59 2EW5 Y12 0.0002383 0.45559 9.39227
60 1KUK PCA LYS TRP 0.0000002312 0.53883 9.85222
61 5JF2 SF7 0.00007821 0.48637 10.2941
62 3G5K BB2 0.00002319 0.52104 10.929
63 4DV8 0LX 0.0001179 0.49715 11.4504
64 3P7G MAN 0.03613 0.40446 12.3288
65 4WZV E40 0.00001404 0.52215 13.125
66 3N7S 3N7 0.01215 0.42274 15.6522
67 1NU4 MLA 0.004487 0.44205 16.4948
68 3ZVS MLI 0.000001568 0.60467 23.75
Pocket No.: 2; Query (leader) PDB : 2J83; Ligand: BAT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2j83.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback