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Receptor
PDB id Resolution Class Description Source Keywords
1JYQ 2 Å NON-ENZYME: SIGNAL_HORMONE XRAY STRUCTURE OF GRB2 SH2 DOMAIN COMPLEXED WITH A HIGHLY AF PHOSPHO PEPTIDE HOMO SAPIENS RECEPTOR BINDING REGULATORY SIGNALING PROTEIN-SIGNALING PRINHIBITOR SIGNALING PROTEIN-PEPTIDE INHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURES OF THE SH2 DOMAIN OF GRB2: HIGHL THE BINDING OF A NEW HIGH-AFFINITY INHIBITOR. J.MOL.BIOL. V. 315 1167 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MAZ PTR PTM ASN H:200;
L:200;
Valid;
Valid;
none;
none;
Kd = 2.5 nM
776.565 n/a P(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1JYQ 2 Å NON-ENZYME: SIGNAL_HORMONE XRAY STRUCTURE OF GRB2 SH2 DOMAIN COMPLEXED WITH A HIGHLY AF PHOSPHO PEPTIDE HOMO SAPIENS RECEPTOR BINDING REGULATORY SIGNALING PROTEIN-SIGNALING PRINHIBITOR SIGNALING PROTEIN-PEPTIDE INHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURES OF THE SH2 DOMAIN OF GRB2: HIGHL THE BINDING OF A NEW HIGH-AFFINITY INHIBITOR. J.MOL.BIOL. V. 315 1167 2002
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 3MXY Kd = 384 nM GLN ASN GLY PTR VAL ASN PRO THR TYR n/a n/a
2 1JYQ Kd = 2.5 nM MAZ PTR PTM ASN n/a n/a
3 3WA4 - SER ASP PTR MET ASN MET THR n/a n/a
4 3MXC Kd = 286 nM GLN ASN GLY PTR GLU ASN PRO THR TYR n/a n/a
5 3N7Y Ka = 10000000 M^-1 PTR VAL ASN VAL 011 n/a n/a
6 2AOB - S1S C41 H46 N4 O10 c1ccc2c(c1....
7 1JYR Kd = 18 nM ALA PRO SER PTR VAL ASN VAL GLN ASN n/a n/a
8 1ZFP ic50 = 26 nM BE2 GLU PTR ILE ASN GLN NH2 n/a n/a
9 2AOA - S1S C41 H46 N4 O10 c1ccc2c(c1....
10 1TZE ic50 = 148 nM LYS PRO PHE PTR VAL ASN VAL NH2 n/a n/a
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 3IMJ Ka = 2100000 M^-1 AYI C22 H32 N5 O9 P CC[C@H](C)....
2 3C7I Ka = 440000 M^-1 TVN C21 H32 N5 O9 P CC(C)[C@@H....
3 3S8O Ka = 6960000 M^-1 ACE PTR 02K ASN NH2 n/a n/a
4 3IN8 Ka = 400000 M^-1 FYI C22 H34 N5 O9 P CC[C@H](C)....
5 1BMB ic50 = 0.7 uM LYS PRO PHE PTR VAL ASN VAL GLU PHE n/a n/a
6 3KFJ Ka = 300000 M^-1 YEN C21 H30 N5 O11 P CNC(=O)C[C....
7 3MXY Kd = 384 nM GLN ASN GLY PTR VAL ASN PRO THR TYR n/a n/a
8 1JYQ Kd = 2.5 nM MAZ PTR PTM ASN n/a n/a
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3C7I Ka = 440000 M^-1 TVN C21 H32 N5 O9 P CC(C)[C@@H....
2 3S8O Ka = 6960000 M^-1 ACE PTR 02K ASN NH2 n/a n/a
3 1O48 ic50 = 450 nM 853 C33 H35 N3 O7 CC(=O)N[C@....
4 1O4N ic50 > 40 mM OXD C2 H2 O4 C(=O)(C(=O....
5 1O44 ic50 = 3 nM 852 C34 H35 N3 O9 CC(=O)N[C@....
6 1O4G ic50 > 5 mM I59 C11 H11 O4 P c1ccc2c(c1....
7 1SHD ic50 = 0.67 uM ACE PTR GLU GLU ILE GLU n/a n/a
8 1O4O ic50 = 3.5 mM HPS C6 H7 O4 P c1ccc(cc1)....
9 1A08 Kd = 2.4 uM ACE FTY GLU DIP n/a n/a
10 1A07 Kd = 0.4 uM ACE PTR GLU DIP n/a n/a
11 1JYQ Kd = 2.5 nM MAZ PTR PTM ASN n/a n/a
12 1LKK Kd = 140 nM ACE PTR GLU GLU ILE ACE n/a n/a
13 1BHF Ki = 42 uM ACE 1PA GLU GLU ILE n/a n/a
14 5GJH - SER ASP PTR MET ASN MET THR PRO n/a n/a
15 1LCK - GLU GLY GLN PTR GLN PRO GLN PRO ALA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MAZ PTR PTM ASN; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MAZ PTR PTM ASN 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JYQ; Ligand: MAZ PTR PTM ASN; Similar sites found with APoc: 36
This union binding pocket(no: 1) in the query (biounit: 1jyq.bio2) has 50 residues
No: Leader PDB Ligand Sequence Similarity
1 4CJN QNZ None
2 2XOC ADP None
3 4CS9 AMP None
4 3IWD M2T None
5 5H20 GLC None
6 4XBA 5GP None
7 5WHT SIA GAL 2.08333
8 4RHS SIA SIA GAL 2.08333
9 5WHT SIA GAL GLC 2.08333
10 5WHT SIA 2.08333
11 4NFE BEN 3.125
12 3AJ4 SEP 3.125
13 2XG5 EC5 4.16667
14 2XG5 EC2 4.16667
15 3UYW TAU 4.16667
16 1ELI PYC 4.16667
17 2QK4 ATP 4.16667
18 4JCA CIT 5.20833
19 5JBE MAL 5.20833
20 5OES ADP 5.20833
21 4UEC MGT 5.20833
22 4RT1 C2E 6.25
23 1EU1 GLC 7.29167
24 5E5U MLT 7.29167
25 5WXU FLC 7.29167
26 4U8P UDP 9.375
27 1FUR MLT 9.375
28 6E8I PTR 12.5
29 1S68 AMP 12.5
30 5KK4 44E 12.5
31 4INI AMP 13.5417
32 3THR C2F 14.5833
33 4UCI ADN 16.6667
34 5Y4R C2E 16.6667
35 1USR SIA 19.7917
36 1USR SIA WIA 19.7917
Pocket No.: 2; Query (leader) PDB : 1JYQ; Ligand: MAZ PTR PTM ASN; Similar sites found with APoc: 19
This union binding pocket(no: 2) in the query (biounit: 1jyq.bio2) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 1RJW ETF None
2 2BVE PH5 None
3 3UEC ALA ARG TPO LYS None
4 2I7O REQ None
5 2BOS GLA GAL None
6 5JVB 2PO None
7 2BOS GLA GAL GLC None
8 1OSS BEN None
9 2ASF CIT None
10 3PTG 932 None
11 5LKC FUC GLA A2G 4.16667
12 3QX9 ATP 5.20833
13 1ZPR UMP 8.33333
14 4AU8 Z3R 10.4167
15 4ONT SIA GAL BGC 11.4583
16 1AV5 AP2 11.4583
17 2FOJ GLY ALA ARG ALA HIS SER SER 18.75
18 4LO6 SIA GAL 20.8333
19 5X7Q GLC GLC GLC GLC 21.875
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