Receptor
PDB id Resolution Class Description Source Keywords
4DD8 2.1 Å EC: 3.4.24.- ADAM-8 METALLOPROTEINASE DOMAIN WITH BOUND BATIMASTAT HOMO SAPIENS BATIMASTAT INFLAMMATION ALPHA/BETA MOTIF METALLOPROTEINASALLERGIC ASTHMA TUMORIGENESIS ARTHRITIS ABERRANT NEURAL SIGNALING HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURE OF HUMAN ADAM-8 CATALYTIC DOMAIN COMPLEXE BATIMASTAT. ACTA CRYSTALLOGR.,SECT.F V. 68 616 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BAT A:1000;
B:1000;
C:1000;
D:1000;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
477.64 C23 H31 N3 O4 S2 CC(C)...
CA A:1001;
B:1001;
C:1001;
D:1001;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
CL A:1004;
B:1004;
C:1004;
D:1004;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
K A:1006;
A:1007;
Part of Protein;
Part of Protein;
none;
none;
submit data
39.098 K [K+]
NA A:1003;
A:1005;
B:1003;
B:1005;
C:1003;
C:1005;
D:1003;
D:1005;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
ZN A:1002;
B:1002;
C:1002;
D:1002;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4DD8 2.1 Å EC: 3.4.24.- ADAM-8 METALLOPROTEINASE DOMAIN WITH BOUND BATIMASTAT HOMO SAPIENS BATIMASTAT INFLAMMATION ALPHA/BETA MOTIF METALLOPROTEINASALLERGIC ASTHMA TUMORIGENESIS ARTHRITIS ABERRANT NEURAL SIGNALING HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURE OF HUMAN ADAM-8 CATALYTIC DOMAIN COMPLEXE BATIMASTAT. ACTA CRYSTALLOGR.,SECT.F V. 68 616 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 4DD8 - BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
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 4DD8 - BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1KUI Ki = 0.169 mM PCA GLN TRP n/a n/a
2 1KUG Ki = 160 uM PCA ASN TRP n/a n/a
3 1KUK Ki = 0.124 mM PCA LYS TRP n/a n/a
4 1R55 - 097 C15 H29 N3 O5 CC(C)C[C@H....
5 1DTH ic50 = 6 nM BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
6 1ATL Ki = 0.52 uM 0QI C17 H25 N O4 S CC(C)C[C@H....
7 4DD8 - BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
8 4AIG ic50 = 0.3 uM FLX C21 H26 N3 O6 P CC(C)C[C@@....
9 1YP1 - LYS ASN LEU n/a n/a
10 2W12 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
11 2W15 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
12 2W13 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
13 2W14 ic50 = 22.2 uM WR2 C20 H33 N5 O5 S CC(C)C[C@H....
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 : 4DD8; Ligand: BAT; Similar sites found: 56
This union binding pocket(no: 1) in the query (biounit: 4dd8.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3M6P BB2 0.00001021 0.46857 None
2 1LQY BB2 0.00001803 0.45763 None
3 4RDI ATP 0.005504 0.43412 None
4 2HW1 ANP 0.0441 0.4156 1.44231
5 2XQ0 BES 0.0002459 0.46994 1.92308
6 4B52 RDF 0.001124 0.41485 1.92308
7 3G6N MET ALA SER 0.0003329 0.47667 2.09424
8 3G5K BB2 0.000006757 0.48341 3.27869
9 5L44 K26 0.007226 0.42409 3.36538
10 4DR9 BB2 0.000008515 0.4813 3.64583
11 5KDS A2G THR ALA PRO GLY GLY NAG SIA 0.0127 0.41174 3.84615
12 5HGZ ACO 0.03212 0.40268 3.84615
13 4ARF IP8 GLY PRO ALA 0.00005472 0.45291 4.80769
14 4AR8 IP8 GLY PRO ALA 0.0001208 0.44392 4.80769
15 3CQL NAG 0.009823 0.41118 4.80769
16 1ZDT PEF 0.03174 0.40563 4.80769
17 3TW1 AHN 0.01301 0.4011 4.80769
18 1QJI PKF 0.0004804 0.41751 5
19 1WS1 BB2 0.000005981 0.48597 5.12821
20 1Q1Y BB2 0.000007728 0.49284 5.2356
21 3DWB RDF 0.0007933 0.42782 5.28846
22 3P8N L4T 0.0239 0.40799 5.37634
23 5JF2 SF7 0.00001139 0.45454 5.39216
24 3SVJ 4LI 0.00001594 0.43121 5.41872
25 5EPO TUD 0.01388 0.41176 5.76923
26 2V57 PRL 0.004368 0.42697 5.78947
27 2EW5 Y12 0.001423 0.46397 6.07735
28 1ZVX FIN 0.0000002296 0.4146 6.13497
29 1FBL HTA 0.000000003213 0.66907 6.25
30 4WZV E40 0.000002208 0.61944 6.25
31 1MMQ RRS 0.000000006895 0.5815 6.47059
32 3AQT RCO 0.01136 0.40942 6.93878
33 4GAA BES 0.00003069 0.4636 7.21154
34 2TCL RO4 0.000000006655 0.55531 7.69231
35 3UWB BB2 0.00001755 0.42434 7.79221
36 4IN9 SER TRP PHE PRO 0.000001489 0.6009 7.83133
37 1Q3A NGH 0.000001012 0.5792 7.87879
38 3ZVS MLI 0.0000008276 0.59809 8.125
39 1HFS L04 0.0000002014 0.42197 8.125
40 4GQL R47 0.00000007191 0.4133 8.1761
41 2OKL BB2 0.000008007 0.46897 8.64865
42 1YOK P6L 0.03581 0.41189 8.65385
43 1S17 GNR 0.00003025 0.44454 9.44444
44 3KO0 TFP 0.01072 0.41016 9.90099
45 4DV8 0LX 0.00009992 0.54846 10.0962
46 3E3U NVC 0.00001217 0.48659 10.1523
47 2ZXG S23 0.0002772 0.51215 11.0577
48 1G27 BB1 0.00002399 0.44795 11.3095
49 1Y79 LYS TRP 0.004158 0.41348 11.5385
50 3DBK RDF 0.0007321 0.4006 11.5385
51 1RL4 BRR 0.00003735 0.52267 13.9423
52 4ZW3 4S9 0.0003116 0.52193 15.8654
53 4YSX FAD 0.03303 0.41852 17.7885
54 2FV5 541 0.000000005542 0.46801 42.3077
55 1BKC INN 0.0000000004631 0.67877 42.7885
56 4WKI 3PW 0.0000000003314 0.68575 43.75
Pocket No.: 2; Query (leader) PDB : 4DD8; Ligand: BAT; Similar sites found: 7
This union binding pocket(no: 2) in the query (biounit: 4dd8.bio4) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3U7S 017 0.03561 0.4003 None
2 1IYE PGU 0.04638 0.40155 1.92308
3 5X20 NAD 0.03658 0.40104 4.32692
4 5EP2 AZU 0.02706 0.40047 7.69231
5 1J1R ADE 0.01284 0.40098 9.61539
6 5AYV NAP 0.03262 0.4009 10.0962
7 5K2M ADP 0.02684 0.40535 33.9623
Pocket No.: 3; Query (leader) PDB : 4DD8; Ligand: BAT; Similar sites found: 1
This union binding pocket(no: 3) in the query (biounit: 4dd8.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4JLZ UTP 0.01672 0.40636 2.88462
Pocket No.: 4; Query (leader) PDB : 4DD8; Ligand: BAT; Similar sites found: 3
This union binding pocket(no: 4) in the query (biounit: 4dd8.bio3) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5KF6 FAD 0.04385 0.40058 2.88462
2 3KP6 SAL 0.01945 0.40115 3.31126
3 4TXJ THM 0.02351 0.41634 4.80769
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