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 14 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 with APoc: 11
This union binding pocket(no: 1) in the query (biounit: 4dd8.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1FBL HTA 6.25
2 1MMQ RRS 6.47059
3 2TCL RO4 7.69231
4 4GQL R47 8.1761
5 2FV5 541 42.3077
6 2FV5 541 42.3077
7 1BKC INN 42.7885
8 1BKC INN 42.7885
9 1BKC INN 42.7885
10 1BKC INN 42.7885
11 4WKI 3PW 43.75
Pocket No.: 2; Query (leader) PDB : 4DD8; Ligand: BAT; Similar sites found with APoc: 7
This union binding pocket(no: 2) in the query (biounit: 4dd8.bio4) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1MMQ RRS 6.47059
2 2TCL RO4 7.69231
3 4GQL R47 8.1761
4 2FV5 541 42.3077
5 1BKC INN 42.7885
6 1BKC INN 42.7885
7 4WKI 3PW 43.75
Pocket No.: 3; Query (leader) PDB : 4DD8; Ligand: BAT; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 4dd8.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2TCL RO4 7.69231
2 2FV5 541 42.3077
Pocket No.: 4; Query (leader) PDB : 4DD8; Ligand: BAT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4dd8.bio3) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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