scPDB - 4lgh entry

Protein Data Bank Entry:

PDB ID : 4lgh

Resolution :2.840 Å

Experimental Method : X-ray

Deposition Date : 2013-06-27

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Proto-oncogene tyrosine-protein kinase Src
ID:	SRC_CHICK
AC:	P00523
Organism:	Gallus gallus
Reign:	Eukaryota
TaxID:	9031
EC Number:	2.7.10.2

Chains:

Chain Name:	Percentage of Residues within binding site
B	100 %

Ligand binding site composition:

B-Factor:	53.011
Number of residues:	30
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.297	752.625

% Hydrophobic	% Polar
58.74	41.26
According to VolSite

Ligand :

HET Code:	0JN
Formula:	C20H21N5
Molecular weight:	331.414 g/mol
DrugBank ID:	-
Buried Surface Area:	65.98 %
Polar Surface area:	69.62 Å2

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

Mass center Coordinates

X	Y	Z
-3.35312	-26.2176	33.2902

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
CAC	CB	LEU- 273	3.46	0	Hydrophobic	false
CAH	CG1	VAL- 281	4.12	0	Hydrophobic	false
CAC	CG1	VAL- 281	3.58	0	Hydrophobic	false
C5	CB	ALA- 293	4.09	0	Hydrophobic	false
CAG	CB	ALA- 293	3.61	0	Hydrophobic	false
CAG	CB	LYS- 295	3.74	0	Hydrophobic	false
CAE	SD	MET- 314	4.41	0	Hydrophobic	false
CAK	CG1	VAL- 323	3.7	0	Hydrophobic	false
CAI	CD1	LEU- 325	3.6	0	Hydrophobic	false
CAI	CG2	ILE- 336	3.53	0	Hydrophobic	false
CAJ	CG2	ILE- 336	3.92	0	Hydrophobic	false
NAD	O	GLU- 339	2.52	160.12	H-Bond (Ligand Donor)	false
N1	N	MET- 341	2.96	169.27	H-Bond (Protein Donor)	false
C5	CD1	LEU- 393	3.77	0	Hydrophobic	false
CAA	CD2	LEU- 393	4.21	0	Hydrophobic	false
CAM	CD1	LEU- 393	3.81	0	Hydrophobic	false
CAF	CB	ASP- 404	3.84	0	Hydrophobic	false