Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T37742 Target Info
Target Name Serum amyloid P-component (APCS)
Synonyms SAP; APCS; 9.5S alpha-1-glycoprotein
Target Type Clinical trial Target
Gene Name APCS
Biochemical Class Pentraxin family
UniProt ID
SAMP_HUMAN
Ligand General Information  Top
Ligand Name Bis-1,2-{[(Z)-2-carboxy-2-methyl-1,3-dioxane]-5-yloxycarbamoyl}-ethane Ligand Info
Canonical SMILES CC1(OCC(CO1)OC(=O)NCCNC(=O)OC2COC(OC2)(C)C(=O)O)C(=O)O
InChI 1S/C16H24N2O12/c1-15(11(19)20)25-5-9(6-26-15)29-13(23)17-3-4-18-14(24)30-10-7-27-16(2,12(21)22)28-8-10/h9-10H,3-8H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)
InChIKey HAVIIPIIAVTNFO-UHFFFAOYSA-N
PubChem Compound ID 4369593
Drug Binding Sites of Target  Top
PDB ID: 2A3Y      Pentameric crystal structure of human serum amyloid P-component bound to Bis-1,2-{[(Z)-2carboxy-2-methyl-1,3-dioxane]-5-yloxycarbamoyl}-ethane.
Method X-ray diffraction Resolution 2.00 Å Mutation No [1]
PDB Sequence
HTDLSGKVFV
10
FPRESVTDHV
20
NLITPLEKPL
30
QNFTLCFRAY
40
SDLSRAYSLF
50

SYNTQGRDNE
60
LLVYKERVGE
70
YSLYIGRHKV
80
TSKVIEKFPA
90
PVHICVSWES
100

SSGIAEFWIN
110
GTPLVKKGLR
120
QGYFVEAQPK
130
IVLGQEQDSY
140
GGKFDRSQSF
150

VGEIGDLYMW
160
DSVLPPENIL
170
SAYQGTPLPA
180
NILDWQALNY
190
EIRGYVIIKP
200

LVWV
Residue
Distance (Å)
ASP58
3.514
ASN59
2.813
LEU62
3.719
TYR64
3.906
Residue
Distance (Å)
TYR74
3.729
GLU136
3.120
ASP138
3.636
GLN148
2.794
PDB ID: 2A3W      Decameric structure of human serum amyloid P-component bound to Bis-1,2-{[(Z)-2-carboxy-2-methyl-1,3-dioxane]-5-yloxycarbamoyl}-ethane
Method X-ray diffraction Resolution 2.20 Å Mutation No [1]
PDB Sequence
HTDLSGKVFV
10
FPRESVTDHV
20
NLITPLEKPL
30
QNFTLCFRAY
40
SDLSRAYSLF
50

SYNTQGRDNE
60
LLVYKERVGE
70
YSLYIGRHKV
80
TSKVIEKFPA
90
PVHICVSWES
100

SSGIAEFWIN
110
GTPLVKKGLR
120
QGYFVEAQPK
130
IVLGQEQDSY
140
GGKFDRSQSF
150

VGEIGDLYMW
160
DSVLPPENIL
170
SAYQGTPLPA
180
NILDWQALNY
190
EIRGYVIIKP
200

LVWV
Residue
Distance (Å)
ASP58
3.191
ASN59
3.060
LEU62
3.695
TYR64
4.078
TYR74
3.320
Residue
Distance (Å)
GLU136
3.077
GLN137
4.505
ASP138
3.181
GLN148
2.823
References  Top
REF 1 Ligand-assisted aggregation of proteins. Dimerization of serum amyloid P component by bivalent ligands. J Biol Chem. 2005 Sep 9;280(36):31999-2008.

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