scPDB - 4hw7 entry

Protein Data Bank Entry:

PDB ID : 4hw7

Resolution :2.900 Å

Experimental Method : X-ray

Deposition Date : 2012-11-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Macrophage colony-stimulating factor 1 receptor
ID:	CSF1R_HUMAN
AC:	P07333
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.10.1

Chains:

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

Ligand binding site composition:

B-Factor:	51.406
Number of residues:	36
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.013	475.875

% Hydrophobic	% Polar
52.48	47.52
According to VolSite

Ligand :

HET Code:	64M
Formula:	C22H19F3N4O
Molecular weight:	412.408 g/mol
DrugBank ID:	-
Buried Surface Area:	71.67 %
Polar Surface area:	62.83 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
36.2647	12.2163	74.6637

Binding mode :

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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
C27	CB	LEU- 588	3.71	0	Hydrophobic	false
C1	CD1	LEU- 588	3.78	0	Hydrophobic	false
C25	CG2	VAL- 596	3.84	0	Hydrophobic	false
C12	CB	ALA- 614	4.22	0	Hydrophobic	false
C23	CD	LYS- 616	4.08	0	Hydrophobic	false
C33	CD	LYS- 616	4.33	0	Hydrophobic	false
C44	CG	GLU- 633	4.42	0	Hydrophobic	false
C33	SD	MET- 637	4.49	0	Hydrophobic	false
C44	SD	MET- 637	4.39	0	Hydrophobic	false
C37	CE	MET- 637	3.89	0	Hydrophobic	false
F49	CD1	LEU- 640	3.62	0	Hydrophobic	false
F48	CB	ILE- 646	4.21	0	Hydrophobic	false
F49	CD1	ILE- 646	4.07	0	Hydrophobic	false
C37	CB	VAL- 647	4.03	0	Hydrophobic	false
C23	CG2	THR- 663	4.19	0	Hydrophobic	false
N7	O	GLU- 664	2.63	161.85	H-Bond (Ligand Donor)	false
F47	CD1	LEU- 769	4.04	0	Hydrophobic	false
F48	CD1	LEU- 769	4.02	0	Hydrophobic	false
F49	CD2	LEU- 769	4.26	0	Hydrophobic	false
C27	CD2	LEU- 785	4.39	0	Hydrophobic	false
C5	CD2	LEU- 785	3.43	0	Hydrophobic	false
C15	CD1	LEU- 785	3.94	0	Hydrophobic	false
F48	CG2	ILE- 794	4.29	0	Hydrophobic	false
N21	N	ASP- 796	3.34	151.39	H-Bond (Protein Donor)	false
C36	CB	ASP- 796	4.04	0	Hydrophobic	false
C44	CB	ASP- 796	3.72	0	Hydrophobic	false
C15	CZ	PHE- 797	3.55	0	Hydrophobic	false
C27	CZ	PHE- 797	4.1	0	Hydrophobic	false