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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 14 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 with APoc: 118
This union binding pocket(no: 1) in the query (biounit: 2j83.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 5NNT DPV None
2 5CHR 4NC None
3 2VWA PTY None
4 3O01 DXC 1.14504
5 3C88 ARG ARG GLY CYS NH2 1.52672
6 5YLF BGC 1.52672
7 1S17 GNR 1.66667
8 5KD8 TNR 1.9084
9 1ZED PNP 1.9084
10 4YNU LGC 1.9084
11 1EXF GLY 2.06612
12 1Q1Y BB2 2.09424
13 4CA5 3EF 2.29008
14 3E3U NVC 2.53807
15 2YB9 HA0 2.67176
16 4B52 RDF 2.67176
17 2GWH PCI 2.67176
18 5A9A UTP 2.67176
19 3AHO 3A2 2.67176
20 6H45 QEI 2.67176
21 5NC1 NAG 2.95359
22 4JE7 BB2 3.04569
23 2XQ0 BES 3.05344
24 2VJ8 HA2 3.05344
25 2ZXG S23 3.05344
26 4RFM 3P6 3.05344
27 4BXK 1IU 3.05344
28 4V1T ADP 3.05344
29 5T9F NAP 3.05344
30 5T9F TYR 3.05344
31 1GEG GLC 3.125
32 2OUA AES 3.19149
33 1WS1 BB2 3.20513
34 3UWB BB2 3.24675
35 5ZI7 GLU 3.43511
36 1DKU AP2 3.43511
37 3CV2 COA 3.43511
38 43CA NPO 3.53982
39 5V4R MGT 3.7037
40 2WBV SIA 3.7037
41 1JAY F42 3.77358
42 1R6N 434 3.79147
43 1FBL HTA 3.81679
44 4WCX MET 3.81679
45 3D3X ARG ILE MET GLU NH2 3.81679
46 5G6U YJM 3.83142
47 1QJI PKF 4
48 1YRO UDP 4.06504
49 1XVB BHL BHL 4.11765
50 4WKI 3PW 4.25532
51 2OKL BB2 4.32432
52 2GBB CIT 4.48718
53 4GAA BES 4.58015
54 1Y79 LYS TRP 4.58015
55 5U97 PIT 4.58015
56 4TMN 0PK 4.58015
57 4DR9 BB2 4.6875
58 2V57 PRL 4.73684
59 5M36 9SZ 4.80349
60 1ZVX FIN 4.90798
61 6BTQ E8S 4.9505
62 6BTN E8M 4.9505
63 3DWB RDF 4.96183
64 3ZOK GLY 5.34351
65 2NU8 COA 5.34351
66 3GD8 GOL 5.38117
67 4IN9 SER TRP PHE PRO 5.42169
68 4AR8 IP8 GLY PRO ALA 5.72519
69 6CS8 F9Y 5.72519
70 5MTE BB2 5.83942
71 1MMQ RRS 5.88235
72 1Q3A NGH 6.06061
73 5O7E 9NB 6.10687
74 3B9Z CO2 6.18557
75 1RL4 BRR 6.38298
76 4AIG FLX 6.46766
77 3ETG GTP 6.48855
78 4ZW3 4S9 6.87023
79 4EOX 0S5 6.89655
80 1ATL 0QI 6.93069
81 2TCL RO4 7.10059
82 5LX9 OLB 7.16612
83 4URG C2E 7.18563
84 3M6P BB2 7.25389
85 3WH2 FLC 7.48299
86 2FV5 541 7.66284
87 2OFW ADX 7.69231
88 1G27 BB1 7.7381
89 1BKC INN 7.8125
90 3KO0 TFP 7.92079
91 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 8.01527
92 3G6N MET ALA SER 8.37696
93 4UCI ADN 8.39695
94 2Z9I GLY ALA THR VAL 8.39695
95 5LWY OLB 8.39695
96 1LQY BB2 8.69565
97 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 8.77863
98 1HFS L04 9.375
99 2EW5 Y12 9.39227
100 1KUK PCA LYS TRP 9.85222
101 5UGW GSH 10.2857
102 5JF2 SF7 10.2941
103 3G5K BB2 10.929
104 2YIV YIV 11.0687
105 5C9J DAO 11.1111
106 2Y69 CHD 11.25
107 4DV8 0LX 11.4504
108 4OGQ 2WD 12.093
109 4OGQ 7PH 12.093
110 3P7G MAN 12.3288
111 4WZV E40 13.125
112 3N7S 3N7 15.6522
113 1RDL MMA 15.9292
114 1NU4 MLA 16.4948
115 5W97 CHD 21.4286
116 5Z84 CHD 21.4286
117 5ZCO CHD 21.4286
118 3ZVS MLI 23.75
Pocket No.: 2; Query (leader) PDB : 2J83; Ligand: BAT; Similar sites found with APoc: 92
This union binding pocket(no: 2) in the query (biounit: 2j83.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 5FA8 SAM 1.86335
2 2E7Z MGD 1.9084
3 3WBF API 1.9084
4 1AJ0 SAN 1.9084
5 1AJ0 PH2 1.9084
6 3HAZ FAD 1.9084
7 4YZC STU 1.9084
8 4TXJ THM 1.9084
9 3TTI KBI 1.9084
10 3APT FAD 2.29008
11 5VFC 9BA 2.29008
12 1KHZ ADV 2.39234
13 4MCC 21X 2.43902
14 6FNU FAD 2.67176
15 3O9Z AKG 2.67176
16 1TIW FAD 2.67176
17 1TIW TFB 2.67176
18 4G5H NAP 2.67176
19 4G5H UD7 2.67176
20 4YRY FAD 2.67176
21 4CQE CQE 2.67176
22 3O9Z NAD 2.67176
23 2RL1 UD1 2.67176
24 4EO3 FMN 2.67176
25 3VCY UD1 2.67176
26 5DQ8 FLF 2.91667
27 4MOP 2H5 3.05344
28 1ZBQ NAD 3.05344
29 3GBR PRP 3.05344
30 5MR6 FAD 3.1477
31 2QE4 JJ3 3.22581
32 3KPB SAM 3.27869
33 3EEB IHP 3.34928
34 1WPY BTN 3.40426
35 5YFT RI2 3.43511
36 5DXT 5H5 3.43511
37 3EUT DCR 3.43511
38 4OIV XX9 3.81679
39 3TMK T5A 4.16667
40 1EWF PC1 4.19847
41 3E7O 35F 4.19847
42 6G34 5ID 4.19847
43 3C6K SPD 4.19847
44 3C6K MTA 4.19847
45 2HSA FMN 4.19847
46 4NMC 2OP 4.58015
47 4NMC FAD 4.58015
48 2FTB OLA 4.8
49 4KX8 L2O VAL VAL ASP 4.96183
50 3TYZ XHP 4.96183
51 5W19 9TD 4.96183
52 4O8A FAD 4.96183
53 6BTP E8J 4.97512
54 6BSM E7D 4.97512
55 3GST GPR 5.06912
56 5H0U HIS HIS HIS HIS HIS HIS 5.29412
57 1T36 ADP 5.34351
58 4IJP 1EH 5.72519
59 4YDU ADP 5.90717
60 4O1P ANP 5.99721
61 1T9D P25 6.10687
62 1T9D FAD 6.10687
63 1T9D PYD 6.10687
64 1T9D 1MM 6.10687
65 4R57 ACO 6.25
66 5L44 K26 6.48855
67 5HI5 63Q 6.81818
68 4QHP 32Q 6.87023
69 1TLG GAL 7.2
70 4ZA8 4LU 7.63359
71 4ZA8 FZZ 7.63359
72 4ZA8 F5C 7.63359
73 5FI4 5XV 8.01527
74 5KF6 TFB 8.01527
75 5KF6 FAD 8.01527
76 4Z87 GDP 8.01527
77 3QLM PLM 8.06452
78 5FLJ QUE 8.06452
79 3O61 GDD 8.37696
80 4QTB 38Z 8.39695
81 1EYN 2AN 8.77863
82 3KFL ME8 9.16031
83 3G6K POP 10.3053
84 3G6K FAD 10.3053
85 1U00 GLU LEU PRO PRO VAL LYS ILE HIS CYS 10.5727
86 4H6Q TFB 10.687
87 4H6Q FAD 10.687
88 3AL3 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 11.0638
89 4EZW ASN ARG LEU LEU LEU THR GLY 16.4384
90 4DQ2 BTX 18.7023
91 4PO2 ASN ARG LEU LEU LEU THR GLY 18.7234
92 3VYK MMA MAN NAG MAN NAG NAG 23.2558
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