scPDB - 4mcv entry

Protein Data Bank Entry:

PDB ID : 4mcv

Resolution :2.730 Å

Experimental Method : X-ray

Deposition Date : 2013-08-21

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:	51.591
Number of residues:	34
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.327	799.875

% Hydrophobic	% Polar
60.34	39.66
According to VolSite

Ligand :

HET Code:	29K
Formula:	C28H31N4O
Molecular weight:	439.572 g/mol
DrugBank ID:	-
Buried Surface Area:	52 %
Polar Surface area:	77.46 Å2

Number of
H-Bond Acceptors:	1
H-Bond Donors:	3
Rings:	6
Aromatic rings:	5
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
90.3381	40.305	-3.05427

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
C31	CD2	LEU- 273	3.72	0	Hydrophobic	false
C30	CB	LEU- 273	3.68	0	Hydrophobic	false
C32	CD1	LEU- 273	3.51	0	Hydrophobic	false
C28	CG1	VAL- 281	4.43	0	Hydrophobic	false
C12	CG1	VAL- 281	4.02	0	Hydrophobic	false
C13	CG2	VAL- 281	4.28	0	Hydrophobic	false
C10	CG2	VAL- 281	4	0	Hydrophobic	false
C05	CB	ALA- 293	3.78	0	Hydrophobic	false
C07	CG	LYS- 295	3.7	0	Hydrophobic	false
C19	CD	LYS- 295	3.43	0	Hydrophobic	false
C08	CG1	VAL- 323	3.6	0	Hydrophobic	false
C07	CG2	ILE- 336	3.96	0	Hydrophobic	false
N03	O	GLU- 339	2.65	172.27	H-Bond (Ligand Donor)	false
O01	N	MET- 341	2.56	168.72	H-Bond (Protein Donor)	false
N26	O	ALA- 390	2.52	166.35	H-Bond (Ligand Donor)	false
N26	OD1	ASN- 391	2.9	122.06	H-Bond (Ligand Donor)	false
C09	CD1	LEU- 393	3.42	0	Hydrophobic	false
C14	CD1	LEU- 393	3.8	0	Hydrophobic	false
C11	CD2	LEU- 393	3.87	0	Hydrophobic	false