scPDB - 4h1m entry

Protein Data Bank Entry:

PDB ID : 4h1m

Resolution :1.990 Å

Experimental Method : X-ray

Deposition Date : 2012-09-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Protein-tyrosine kinase 2-beta
ID:	FAK2_HUMAN
AC:	Q14289
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:	29.980
Number of residues:	41
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.897	712.125

% Hydrophobic	% Polar
52.61	47.39
According to VolSite

Ligand :

HET Code:	0YJ
Formula:	C27H32N6O2
Molecular weight:	472.582 g/mol
DrugBank ID:	-
Buried Surface Area:	60 %
Polar Surface area:	103.84 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	4
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-4.11571	-2.67134	13.3333

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
C3	CB	VAL- 439	3.84	0	Hydrophobic	false
C8	CB	ALA- 455	3.69	0	Hydrophobic	false
C23	CD	LYS- 457	4.38	0	Hydrophobic	false
O34	NZ	LYS- 457	2.91	148.33	H-Bond (Protein Donor)	false
N30	OE2	GLU- 474	2.71	149.85	H-Bond (Ligand Donor)	false
N31	OE2	GLU- 474	2.79	146.82	H-Bond (Ligand Donor)	false
C10	CG	GLU- 474	3.97	0	Hydrophobic	false
C16	CB	GLU- 474	3.63	0	Hydrophobic	false
C13	CG	GLU- 474	3.91	0	Hydrophobic	false
C11	CD1	ILE- 477	4.45	0	Hydrophobic	false
C4	SD	MET- 478	4.18	0	Hydrophobic	false
C13	SD	MET- 478	4.42	0	Hydrophobic	false
C4	CD1	LEU- 481	3.54	0	Hydrophobic	false
C5	CG2	ILE- 486	3.84	0	Hydrophobic	false
C9	CG2	VAL- 487	3.88	0	Hydrophobic	false
C7	CB	MET- 502	3.61	0	Hydrophobic	false
C8	CD2	LEU- 504	4.43	0	Hydrophobic	false
C4	CD2	LEU- 540	4.1	0	Hydrophobic	false
C6	CD1	LEU- 540	4.07	0	Hydrophobic	false
C7	CD1	LEU- 556	4.43	0	Hydrophobic	false
C5	CG	LEU- 565	4.3	0	Hydrophobic	false
C6	CB	ASP- 567	4.25	0	Hydrophobic	false
C12	CB	ASP- 567	4.34	0	Hydrophobic	false
O35	N	ASP- 567	2.98	163.72	H-Bond (Protein Donor)	false
C23	CD1	PHE- 568	3.41	0	Hydrophobic	false
N28	O	HOH- 858	2.81	158.47	H-Bond (Ligand Donor)	false