Receptor
PDB id Resolution Class Description Source Keywords
3ZE2 2.35 Å NON-ENZYME: OTHER INTEGRIN ALPHAIIB BETA3 HEADPIECE AND RGD PEPTIDE COMPLEX HOMO SAPIENS CELL ADHESION-IMMUNE SYSTEM-PEPTIDE COMPLEX CELL ADHESIN-IMSYSTEM-PEPTIDE COMPLEX CELL ADHESION
Ref.: COMPLETE INTEGRIN HEADPIECE OPENING IN EIGHT STEPS. J.CELL BIOL. V. 201 1053 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN B:2003;
D:2003;
B:2002;
D:2002;
B:2001;
D:2001;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
CA C:2007;
C:2006;
A:2006;
A:2007;
C:2005;
A:2004;
C:2004;
A:2005;
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
40.078 Ca [Ca+2...
NAG NAG BMA MAN MAN MAN B:3320;
Invalid;
none;
submit data n/a n/a n/a n/a
GLY ARG GLY ASP SER PRO I:492;
J:492;
Valid;
Valid;
none;
none;
submit data
475.483 n/a O=C([...
GOL C:1455;
A:1455;
E:1220;
F:1215;
C:1454;
A:1456;
C:1457;
F:1216;
C:1456;
J:1498;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NAG NAG B:3371;
Invalid;
none;
submit data
408.404 n/a O=C(N...
SO4 A:1458;
A:1457;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
NAG NAG BMA MAN D:3320;
Invalid;
none;
submit data
732.686 n/a O=C(N...
NAG C:2015;
Invalid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ZE2 2.35 Å NON-ENZYME: OTHER INTEGRIN ALPHAIIB BETA3 HEADPIECE AND RGD PEPTIDE COMPLEX HOMO SAPIENS CELL ADHESION-IMMUNE SYSTEM-PEPTIDE COMPLEX CELL ADHESIN-IMSYSTEM-PEPTIDE COMPLEX CELL ADHESION
Ref.: COMPLETE INTEGRIN HEADPIECE OPENING IN EIGHT STEPS. J.CELL BIOL. V. 201 1053 2013
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3NIF - NIF C11 H15 N5 O S CCC1=NN2C(....
2 3ZDY - GLY ARG GLY ASP SER PRO n/a n/a
3 3ZE2 - GLY ARG GLY ASP SER PRO n/a n/a
4 2VDR - LEU GLY GLY ALA LYS GLN ARG GLY ASP VAL n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3NIF - NIF C11 H15 N5 O S CCC1=NN2C(....
2 3ZDY - GLY ARG GLY ASP SER PRO n/a n/a
3 3ZE2 - GLY ARG GLY ASP SER PRO n/a n/a
4 2VDR - LEU GLY GLY ALA LYS GLN ARG GLY ASP VAL n/a n/a
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2ZPK - PRO ARG GLY TYR PRO GLY GLN VAL n/a n/a
2 3NIF - NIF C11 H15 N5 O S CCC1=NN2C(....
3 3ZE2 - GLY ARG GLY ASP SER PRO n/a n/a
4 2VDR - LEU GLY GLY ALA LYS GLN ARG GLY ASP VAL n/a n/a
5 3WFD - AXO C2 H5 N O C/C=N/O
6 4XVU - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
7 4XTR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 5X2N - ALA C3 H7 N O2 C[C@@H](C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLY ARG GLY ASP SER PRO; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 GLY ARG GLY ASP SER PRO 1 1
2 SER GLY ARG GLY LYS NH2 0.517647 0.918367
3 GLU ARG GLY SER GLY ARG 0.510638 0.938776
4 LEU GLY GLY ALA LYS GLN ARG GLY ASP VAL 0.475728 0.843137
5 ARG GLY ARG ALA 2MR GLY GLN GLU 0.462963 0.769231
6 ALA ILE ARG SER 0.461538 0.84
7 ARG GLY ASP 0.452381 0.934783
8 ALA ARG M3L SER 0.43617 0.677419
9 GLY LYS ASP SER CYS GLN GLY ASP SER 0.435185 0.784314
10 ARG ARG GLY CYS NH2 0.422222 0.833333
11 VAL ALA PHE ARG SER 0.415094 0.807692
12 THR ALA ARG M3L SER THR 0.414894 0.677419
13 ARG GLY ASP ILE ASN ASN ASN VAL 0.412844 0.781818
14 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.408602 0.86
15 ARG ARG GLY LEU NH2 0.408602 0.784314
16 GLY ASP GLU VAL LYS VAL PHE ARG 0.408333 0.796296
17 GLY ASP GLU GLU THR GLY GLU 0.401961 0.76
18 ARG ARG GLY MET NH2 0.4 0.740741
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ZE2; Ligand: GLY ARG GLY ASP SER PRO; Similar sites found: 1
This union binding pocket(no: 1) in the query (biounit: 3ze2.bio2) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3JU6 ARG 0.005243 0.43814 6.78733
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