scPDB - 2h8h entry

Protein Data Bank Entry:

PDB ID : 2h8h

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2006-06-07

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_HUMAN
AC:	P12931
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.10.2

Chains:

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

Ligand binding site composition:

B-Factor:	35.395
Number of residues:	32
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.892	931.500

% Hydrophobic	% Polar
47.46	52.54
According to VolSite

Ligand :

HET Code:	H8H
Formula:	C27H33ClN5O5
Molecular weight:	543.034 g/mol
DrugBank ID:	DB11805
Buried Surface Area:	53.96 %
Polar Surface area:	91.64 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	2
Rings:	6
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
20.2548	20.9237	58.2529

Binding mode :

What is Poseview ?

2D View
3D View

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
C7	CD2	LEU- 273	4.32	0	Hydrophobic	false
C18	CB	LEU- 273	3.89	0	Hydrophobic	false
C11	CD1	LEU- 273	3.7	0	Hydrophobic	false
C18	CB	VAL- 281	4.38	0	Hydrophobic	false
C19	CG1	VAL- 281	4.2	0	Hydrophobic	false
C23	CG1	VAL- 281	3.8	0	Hydrophobic	false
C25	CB	ALA- 293	3.51	0	Hydrophobic	false
C25	CB	LYS- 295	4.16	0	Hydrophobic	false
C27	CB	LYS- 295	3.76	0	Hydrophobic	false
C28	CD	LYS- 295	3.64	0	Hydrophobic	false
C25	CG2	THR- 338	3.58	0	Hydrophobic	false
C7	CZ	TYR- 340	3.66	0	Hydrophobic	false
N34	N	MET- 341	2.99	168.6	H-Bond (Protein Donor)	false
C36	CB	MET- 341	4.38	0	Hydrophobic	false
C15	CB	SER- 345	3.92	0	Hydrophobic	false
C11	CD2	LEU- 393	4.15	0	Hydrophobic	false
C14	CD2	LEU- 393	4.13	0	Hydrophobic	false
C19	CD1	LEU- 393	4.01	0	Hydrophobic	false
C22	CD1	LEU- 393	4.34	0	Hydrophobic	false
CL3	CD2	LEU- 393	4.23	0	Hydrophobic	false
CL3	CB	ALA- 403	4.01	0	Hydrophobic	false
C30	CB	ALA- 403	4.27	0	Hydrophobic	false
C29	CB	ASP- 404	3.9	0	Hydrophobic	false