scPDB - 4l9q entry

Protein Data Bank Entry:

PDB ID : 4l9q

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2013-06-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Serum albumin
ID:	ALBU_HUMAN
AC:	P02768
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	97 %
B	3 %

Ligand binding site composition:

B-Factor:	29.917
Number of residues:	37
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.080	867.375

% Hydrophobic	% Polar
58.37	41.63
According to VolSite

Ligand :

HET Code:	9TP
Formula:	C32H32O13S
Molecular weight:	656.654 g/mol
DrugBank ID:	DB00444
Buried Surface Area:	59.27 %
Polar Surface area:	189.07 Å2

Number of
H-Bond Acceptors:	13
H-Bond Donors:	3
Rings:	8
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-13.7608	-9.71572	8.95115

Binding mode :

What is Poseview ?

2D View
3D View

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
C7	CD2	LEU- 115	4.43	0	Hydrophobic	false
C8	CG	LEU- 115	4.04	0	Hydrophobic	false
C35	CB	LEU- 115	4.08	0	Hydrophobic	false
O46	N	ARG- 117	3.1	130.69	H-Bond (Protein Donor)	false
C34	CG	PRO- 118	4.46	0	Hydrophobic	false
C38	CD1	PHE- 134	4.29	0	Hydrophobic	false
C33	CG	LYS- 137	4.45	0	Hydrophobic	false
C36	CG	LYS- 137	3.75	0	Hydrophobic	false
C38	CG	LYS- 137	3.24	0	Hydrophobic	false
S1	CG	LYS- 137	4.23	0	Hydrophobic	false
C36	CB	TYR- 138	4.11	0	Hydrophobic	false
C16	CD1	TYR- 138	3.58	0	Hydrophobic	false
C16	CB	GLU- 141	4.49	0	Hydrophobic	false
C8	CG1	ILE- 142	4.41	0	Hydrophobic	false
C16	CG1	ILE- 142	4.12	0	Hydrophobic	false
C17	CG1	ILE- 142	4.48	0	Hydrophobic	false
C25	CD1	ILE- 142	3.34	0	Hydrophobic	false
C22	CD1	ILE- 142	3.81	0	Hydrophobic	false
C28	CD	ARG- 145	4.26	0	Hydrophobic	false
O27	NE2	HIS- 146	3	157.5	H-Bond (Protein Donor)	false
C25	CE2	PHE- 149	3.74	0	Hydrophobic	false
C1	CB	LEU- 182	3.93	0	Hydrophobic	false
C6	CD1	LEU- 182	3.98	0	Hydrophobic	false
C12	CB	LEU- 182	4.06	0	Hydrophobic	false
C22	CB	ARG- 186	4.26	0	Hydrophobic	false
C3	CD	ARG- 186	3.66	0	Hydrophobic	false
C20	CG	ARG- 186	4.26	0	Hydrophobic	false
C20	CG	LYS- 190	4.19	0	Hydrophobic	false