scPDB - 1fwk entry

Protein Data Bank Entry:

PDB ID : 1fwk

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2000-09-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Homoserine kinase
ID:	KHSE_METJA
AC:	Q58504
Organism:	Methanocaldococcus jannaschii
Reign:	Archaea
TaxID:	243232
EC Number:	2.7.1.39

Chains:

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

Ligand binding site composition:

B-Factor:	47.188
Number of residues:	35
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.093	752.625

% Hydrophobic	% Polar
46.19	53.81
According to VolSite

Ligand :

HET Code:	ADP
Formula:	C10H12N5O10P2
Molecular weight:	424.177 g/mol
DrugBank ID:	-
Buried Surface Area:	56.62 %
Polar Surface area:	260.7 Å2

Number of
H-Bond Acceptors:	14
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
32.2365	28.1063	57.3661

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
N6	OD1	ASN- 62	3.03	171.66	H-Bond (Ligand Donor)	false
N7	N	VAL- 63	2.79	157.7	H-Bond (Protein Donor)	false
N1	NZ	LYS- 87	2.92	160.6	H-Bond (Protein Donor)	false
C5'	CB	ALA- 91	4.43	0	Hydrophobic	false
C3'	CB	ALA- 91	4.06	0	Hydrophobic	false
O3A	N	GLY- 92	3.37	159.3	H-Bond (Protein Donor)	false
O3B	N	SER- 97	2.76	138.5	H-Bond (Protein Donor)	false
O1B	N	SER- 98	2.9	142.92	H-Bond (Protein Donor)	false
C5'	CB	SER- 98	4.18	0	Hydrophobic	false
N6	OG	SER- 101	2.89	144.95	H-Bond (Ligand Donor)	false