scPDB - 3lu6 entry

Protein Data Bank Entry:

PDB ID : 3lu6

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2010-02-17

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:	59.287
Number of residues:	30
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.797	1697.625

% Hydrophobic	% Polar
50.30	49.70
According to VolSite

Ligand :

HET Code:	IMX
Formula:	C20H16FN2O3
Molecular weight:	351.351 g/mol
DrugBank ID:	-
Buried Surface Area:	63.64 %
Polar Surface area:	85.02 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
14.4428	6.96485	21.8946

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
F11	CG	LEU- 198	3.4	0	Hydrophobic	false
C4	CD1	LEU- 198	3.81	0	Hydrophobic	false
O26	NZ	LYS- 199	3.31	122.96	H-Bond (Protein Donor)	false
O25	NZ	LYS- 199	3.19	176.37	H-Bond (Protein Donor)	false
O26	NZ	LYS- 199	3.31	0	Ionic (Protein Cationic)	false
O25	NZ	LYS- 199	3.19	0	Ionic (Protein Cationic)	false
C7	CG	LYS- 199	3.91	0	Hydrophobic	false
F11	CD2	TRP- 214	3.52	0	Hydrophobic	false
C5	CB	TRP- 214	3.49	0	Hydrophobic	false
C7	CB	TRP- 214	3.43	0	Hydrophobic	false
C15	CG	ARG- 218	3.91	0	Hydrophobic	false
C17	CD2	LEU- 219	3.37	0	Hydrophobic	false
C16	CD2	LEU- 219	3.26	0	Hydrophobic	false
C19	CG	ARG- 222	4.12	0	Hydrophobic	false
C20	CZ	PHE- 223	3.45	0	Hydrophobic	false
C23	CD1	LEU- 238	3.9	0	Hydrophobic	false
O26	NE2	HIS- 242	3.04	149.11	H-Bond (Protein Donor)	false
O25	NE2	HIS- 242	2.98	146.68	H-Bond (Protein Donor)	false
C21	CG2	ILE- 290	3.77	0	Hydrophobic	false
C23	CB	ALA- 291	4.07	0	Hydrophobic	false