scPDB - 2hiw entry

Protein Data Bank Entry:

PDB ID : 2hiw

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2006-06-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Tyrosine-protein kinase ABL1
ID:	ABL1_HUMAN
AC:	P00519
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:	12.760
Number of residues:	37
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.978	621.000

% Hydrophobic	% Polar
53.80	46.20
According to VolSite

Ligand :

HET Code:	7MP
Formula:	C22H18F3N6O2
Molecular weight:	455.413 g/mol
DrugBank ID:	-
Buried Surface Area:	77.16 %
Polar Surface area:	103.16 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
0.632121	5.4553	34.274

Binding mode :

What is Poseview ?

2D View
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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
CAT	CD1	LEU- 266	3.72	0	Hydrophobic	false
CAT	CD1	TYR- 271	3.32	0	Hydrophobic	false
CAT	CG1	VAL- 274	4.02	0	Hydrophobic	false
CAR	CG1	VAL- 274	3.7	0	Hydrophobic	false
CAR	CB	ALA- 287	3.67	0	Hydrophobic	false
CAO	CD	LYS- 289	4.41	0	Hydrophobic	false
CAP	CB	LYS- 289	3.62	0	Hydrophobic	false
CAY	CG	GLU- 304	4.01	0	Hydrophobic	false
CBA	CG1	VAL- 307	4.4	0	Hydrophobic	false
CAO	SD	MET- 308	3.49	0	Hydrophobic	false
CAZ	CG	MET- 308	4.07	0	Hydrophobic	false
CAY	SD	MET- 308	3.7	0	Hydrophobic	false
FBG	CD1	ILE- 311	3.39	0	Hydrophobic	false
FBG	CD2	LEU- 316	3.79	0	Hydrophobic	false
CAM	CG1	VAL- 317	4.4	0	Hydrophobic	false
CBC	CG1	VAL- 317	4.2	0	Hydrophobic	false
CAP	CG2	ILE- 331	3.58	0	Hydrophobic	false
CAL	CG2	THR- 333	4.04	0	Hydrophobic	false
CAQ	CB	THR- 333	3.84	0	Hydrophobic	false
N1	N	MET- 336	3.04	170.42	H-Bond (Protein Donor)	false
FBF	CD2	LEU- 372	4.36	0	Hydrophobic	false
FBE	CG1	VAL- 397	3.99	0	Hydrophobic	false
CBC	CB	ALA- 398	4.44	0	Hydrophobic	false
OAW	N	ASP- 399	2.89	164.78	H-Bond (Protein Donor)	false
CBB	CB	ASP- 399	3.7	0	Hydrophobic	false
CBC	CB	ASP- 399	3.6	0	Hydrophobic	false
CAT	CE2	PHE- 400	3.72	0	Hydrophobic	false