scPDB - 1xuo entry

Protein Data Bank Entry:

PDB ID : 1xuo

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2004-10-26

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	86 %
B	14 %

Ligand binding site composition:

B-Factor:	18.330
Number of residues:	35
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.590	1272.375

% Hydrophobic	% Polar
56.23	43.77
According to VolSite

Ligand :

HET Code:	LA1
Formula:	C33H36N4O3
Molecular weight:	536.664 g/mol
DrugBank ID:	DB04724
Buried Surface Area:	60.29 %
Polar Surface area:	82.61 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
8.34575	46.0587	42.3241

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
C47	CG2	VAL- 130	3.78	0	Hydrophobic	false
C6	CE	MET- 140	3.76	0	Hydrophobic	false
C41	SD	MET- 140	3.95	0	Hydrophobic	false
C39	CE	MET- 140	3.83	0	Hydrophobic	false
C23	CZ	PHE- 153	4.12	0	Hydrophobic	false
N36	OH	TYR- 166	2.9	164.78	H-Bond (Protein Donor)	false
C43	CD2	LEU- 204	4.13	0	Hydrophobic	false
C43	CG2	THR- 231	4.11	0	Hydrophobic	false
C33	CG1	VAL- 233	3.79	0	Hydrophobic	false
C38	CG2	VAL- 233	3.83	0	Hydrophobic	false
C19	CD1	ILE- 235	3.91	0	Hydrophobic	false
C14	CD1	ILE- 235	4.1	0	Hydrophobic	false
C39	CG2	ILE- 255	4.44	0	Hydrophobic	false
C41	CD1	ILE- 255	3.88	0	Hydrophobic	false
C6	CE1	TYR- 257	3.59	0	Hydrophobic	false
C14	CD2	TYR- 257	3.95	0	Hydrophobic	false
C23	CE2	TYR- 257	3.87	0	Hydrophobic	false
C63	CD1	ILE- 259	4.03	0	Hydrophobic	false
C23	CD1	ILE- 259	3.97	0	Hydrophobic	false
C61	CG	LYS- 287	4.3	0	Hydrophobic	false
C63	CD1	LEU- 298	4.18	0	Hydrophobic	false
C65	CB	LEU- 298	3.8	0	Hydrophobic	false
C52	CD1	LEU- 302	3.82	0	Hydrophobic	false
C59	CD1	LEU- 302	3.85	0	Hydrophobic	false
C53	CB	LEU- 302	3.58	0	Hydrophobic	false
N71	O	LYS- 305	2.98	153.73	H-Bond (Ligand Donor)	false
C49	CB	LYS- 305	4.14	0	Hydrophobic	false
C53	CB	LYS- 305	4.46	0	Hydrophobic	false
C19	CG1	ILE- 306	4.2	0	Hydrophobic	false
C55	CG1	ILE- 306	3.85	0	Hydrophobic	false
C33	CG2	VAL- 308	4.39	0	Hydrophobic	false
C38	CG1	VAL- 308	4.36	0	Hydrophobic	false
C47	CB	VAL- 308	3.75	0	Hydrophobic	false
C45	CG1	VAL- 308	4.06	0	Hydrophobic	false