scPDB - 4ixd entry

Protein Data Bank Entry:

PDB ID : 4ixd

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2013-01-25

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Integrin alpha-L
ID:	ITAL_HUMAN
AC:	P20701
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:	10.762
Number of residues:	24
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.074	391.500

% Hydrophobic	% Polar
68.97	31.03
According to VolSite

Ligand :

HET Code:	1HV
Formula:	C25H26N5O2
Molecular weight:	428.506 g/mol
DrugBank ID:	-
Buried Surface Area:	46.51 %
Polar Surface area:	103.66 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	3
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
31.3639	58.7156	78.1303

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
C21	CD1	LEU- 132	4.2	0	Hydrophobic	false
O27	OH	TYR- 166	2.57	148.25	H-Bond (Protein Donor)	false
C21	CG1	VAL- 233	4.27	0	Hydrophobic	false
C18	CD1	ILE- 235	4.48	0	Hydrophobic	false
C12	CD1	ILE- 235	3.72	0	Hydrophobic	false
C22	CZ	TYR- 257	3.34	0	Hydrophobic	false
C10	CB	TYR- 257	3.82	0	Hydrophobic	false
C9	CD1	ILE- 259	3.69	0	Hydrophobic	false
DuAr	NZ	LYS- 287	3.98	7.28	Pi/Cation	false
C11	CG	LYS- 287	4.11	0	Hydrophobic	false
C11	CD1	LEU- 298	3.95	0	Hydrophobic	false
C9	CD2	LEU- 298	4.06	0	Hydrophobic	false
C17	CD1	LEU- 298	3.78	0	Hydrophobic	false
C30	CG	GLU- 301	4.1	0	Hydrophobic	false
C15	CB	GLU- 301	3.57	0	Hydrophobic	false
N1	OE2	GLU- 301	3.82	0	Ionic (Ligand Cationic)	false
N24	OE1	GLU- 301	3.13	144.85	H-Bond (Ligand Donor)	false
C17	CB	LEU- 302	4.3	0	Hydrophobic	false
C8	CD1	LEU- 302	3.84	0	Hydrophobic	false
C7	CD1	LEU- 302	3.75	0	Hydrophobic	false
C16	CG	LYS- 305	3.87	0	Hydrophobic	false