scPDB - 3apw entry

Protein Data Bank Entry:

PDB ID : 3apw

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2010-10-21

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Alpha-1-acid glycoprotein 2
ID:	A1AG2_HUMAN
AC:	P19652
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
B	100 %

Ligand binding site composition:

B-Factor:	63.861
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.482	637.875

% Hydrophobic	% Polar
41.27	58.73
According to VolSite

Ligand :

HET Code:	DP0
Formula:	C21H30N3O
Molecular weight:	340.482 g/mol
DrugBank ID:	-
Buried Surface Area:	62.84 %
Polar Surface area:	60.41 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	2
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
13.1042	1.60268	41.9226

Binding mode :

What is Poseview ?

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Image generated by PoseView

Protein

Binding Site

Ligand

Interaction pattern

hydrophobic (CA)

aromatic (CZ)

hydrogen bond acceptor (O)

hydrogen bond acceptor/donor (OG)

hydrogen bond donor (N)

positively ionized (NZ)

negatively ionized (OD1)

metal (ZN)

Legend:

Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand

Image generated using PoseView by BioSolveIT

Ligand	Protein		Interaction
Atom	Atom	Residue	Distance (Å)	Angle (°)	Type
C9	CD1	TYR- 27	4.45	0	Hydrophobic	false
C12	CZ	TYR- 27	4.48	0	Hydrophobic	false
C11	CD2	TYR- 37	4.29	0	Hydrophobic	false
C11	CG2	VAL- 41	3.67	0	Hydrophobic	false
C12	CG2	VAL- 41	3.61	0	Hydrophobic	false
C9	CD1	ILE- 44	3.71	0	Hydrophobic	false
C12	CD1	ILE- 44	4.29	0	Hydrophobic	false
C21	CD1	LEU- 62	3.92	0	Hydrophobic	false
C17	CG1	VAL- 88	3.96	0	Hydrophobic	false
C19	CB	ARG- 90	3.8	0	Hydrophobic	false
C16	CB	HIS- 97	3.79	0	Hydrophobic	false
C17	CB	ALA- 99	3.75	0	Hydrophobic	false
O1	OH	TYR- 127	2.57	157.51	H-Bond (Protein Donor)	false