scPDB - 4fkx entry

Protein Data Bank Entry:

PDB ID : 4fkx

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2012-06-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Nucleoside diphosphate kinase
ID:	Q381H3_TRYB2
AC:	Q381H3
Organism:	Trypanosoma brucei brucei
Reign:	Eukaryota
TaxID:	185431
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	4 %
C	96 %

Ligand binding site composition:

B-Factor:	12.650
Number of residues:	26
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.199	293.625

% Hydrophobic	% Polar
60.92	39.08
According to VolSite

Ligand :

HET Code:	CDP
Formula:	C9H12N3O11P2
Molecular weight:	400.153 g/mol
DrugBank ID:	DB04555
Buried Surface Area:	51.43 %
Polar Surface area:	249.77 Å2

Number of
H-Bond Acceptors:	13
H-Bond Donors:	3
Rings:	2
Aromatic rings:	0
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
13.7462	43.1506	46.7376

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
O3'	NZ	LYS- 11	3.47	170.06	H-Bond (Protein Donor)	false
C5'	CE1	TYR- 51	3.72	0	Hydrophobic	false
C5'	CD1	LEU- 54	3.43	0	Hydrophobic	false
C1'	CE1	PHE- 59	4.18	0	Hydrophobic	false
C1'	CD1	LEU- 63	4.19	0	Hydrophobic	false
C4'	CD2	LEU- 63	3.97	0	Hydrophobic	false
O3B	CZ	ARG- 87	3.72	0	Ionic (Protein Cationic)	false
O2B	CZ	ARG- 87	3.77	0	Ionic (Protein Cationic)	false
O3B	NH1	ARG- 87	2.9	176.28	H-Bond (Protein Donor)	false
O2B	NH2	ARG- 87	3.15	129.88	H-Bond (Protein Donor)	false
O2B	OG1	THR- 93	2.52	159.41	H-Bond (Protein Donor)	false
C3'	CG2	THR- 93	3.69	0	Hydrophobic	false
C2'	CG2	VAL- 111	4.06	0	Hydrophobic	false
O2'	O	VAL- 111	2.91	153	H-Bond (Ligand Donor)	false
O3'	ND2	ASN- 114	3.06	171.02	H-Bond (Protein Donor)	false
O3B	MG	MG- 202	2.02	0	Metal Acceptor	false
O1A	MG	MG- 202	2.05	0	Metal Acceptor	false
O1B	O	HOH- 324	2.71	179.97	H-Bond (Protein Donor)	false