scPDB - 4lb9 entry

Protein Data Bank Entry:

PDB ID : 4lb9

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2013-06-20

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	100 %

Ligand binding site composition:

B-Factor:	30.299
Number of residues:	28
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.445	526.500

% Hydrophobic	% Polar
39.74	60.26
According to VolSite

Ligand :

HET Code:	EVP
Formula:	C29H32O13
Molecular weight:	588.557 g/mol
DrugBank ID:	DB00773
Buried Surface Area:	45.24 %
Polar Surface area:	160.82 Å2

Number of
H-Bond Acceptors:	13
H-Bond Donors:	3
Rings:	7
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
32.9649	-4.66586	19.8873

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
C20	CB	LEU- 103	4.48	0	Hydrophobic	false
C6	CG	TYR- 148	4.16	0	Hydrophobic	false
C8	CB	TYR- 148	4.45	0	Hydrophobic	false
C22	CD2	TYR- 148	3.58	0	Hydrophobic	false
C27	CB	TYR- 148	3.97	0	Hydrophobic	false
O11	OG	SER- 193	3.05	133.57	H-Bond (Protein Donor)	false
O12	OG	SER- 193	2.75	152.3	H-Bond (Ligand Donor)	false
C22	CD	ARG- 197	4.03	0	Hydrophobic	false
C12	CD	ARG- 197	3.77	0	Hydrophobic	false
C28	CB	ARG- 197	3.78	0	Hydrophobic	false
C24	CD	ARG- 197	3.6	0	Hydrophobic	false
C8	SG	CYS- 200	3.68	0	Hydrophobic	false
C12	CB	CYS- 200	4.35	0	Hydrophobic	false
C1	CB	ALA- 201	4.05	0	Hydrophobic	false
C13	CB	ALA- 201	4.43	0	Hydrophobic	false