scPDB - 4w9w entry

Protein Data Bank Entry:

PDB ID : 4w9w

Resolution :1.720 Å

Experimental Method : X-ray

Deposition Date : 2014-08-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	BMP-2-inducible protein kinase
ID:	BMP2K_HUMAN
AC:	Q9NSY1
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.1

Chains:

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

Ligand binding site composition:

B-Factor:	34.731
Number of residues:	25
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.280	502.875

% Hydrophobic	% Polar
57.05	42.95
According to VolSite

Ligand :

HET Code:	YDJ
Formula:	C17H20FN4O2S
Molecular weight:	363.430 g/mol
DrugBank ID:	DB12242
Buried Surface Area:	60.01 %
Polar Surface area:	129.07 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
6.18268	-19.515	-48.8168

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
S1	CB	LEU- 57	4.2	0	Hydrophobic	false
C4	CB	LEU- 57	4.07	0	Hydrophobic	false
C2	CD2	LEU- 57	4.14	0	Hydrophobic	false
S1	CB	ALA- 58	4.46	0	Hydrophobic	false
C13	CB	ALA- 58	3.75	0	Hydrophobic	false
N4	O	GLU- 131	2.89	169.36	H-Bond (Ligand Donor)	false
O2	N	CYS- 133	2.71	174.41	H-Bond (Protein Donor)	false
S1	CG	GLN- 137	4.39	0	Hydrophobic	false
N2	OD1	ASN- 185	2.75	144.34	H-Bond (Ligand Donor)	false