scPDB - 1wkl entry

Protein Data Bank Entry:

PDB ID : 1wkl

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2004-06-01

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:	NDK_THET8
AC:	Q5SLV5
Organism:	Thermus thermophilus
Reign:	Bacteria
TaxID:	300852
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	43.791
Number of residues:	26
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.017	506.250

% Hydrophobic	% Polar
43.33	56.67
According to VolSite

Ligand :

HET Code:	ATP
Formula:	C10H12N5O13P3
Molecular weight:	503.149 g/mol
DrugBank ID:	DB00171
Buried Surface Area:	51.24 %
Polar Surface area:	319.88 Å2

Number of
H-Bond Acceptors:	17
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
4.21026	49.8068	74.856

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
O1G	NZ	LYS- 9	3.67	0	Ionic (Protein Cationic)	false
O1A	NE2	HIS- 52	3.09	132.37	H-Bond (Protein Donor)	false
C1'	CE1	PHE- 57	3.7	0	Hydrophobic	false
C1'	CD1	LEU- 61	3.88	0	Hydrophobic	false
C4'	CD1	LEU- 61	4.26	0	Hydrophobic	false
O2B	NH2	ARG- 85	2.74	125.64	H-Bond (Protein Donor)	false
O2B	NH1	ARG- 85	2.72	126.31	H-Bond (Protein Donor)	false
O2B	CZ	ARG- 85	3.08	0	Ionic (Protein Cationic)	false
O2B	OG1	THR- 91	3.44	122.7	H-Bond (Protein Donor)	false
C5'	CG2	THR- 91	4.15	0	Hydrophobic	false
O2'	O	ILE- 109	3.31	155.47	H-Bond (Ligand Donor)	false
O3G	MG	MG- 900	1.84	0	Metal Acceptor	false