scPDB - 1h73 entry

Protein Data Bank Entry:

PDB ID : 1h73

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2001-07-02

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:	25.592
Number of residues:	44
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.132	627.750

% Hydrophobic	% Polar
43.55	56.45
According to VolSite

Ligand :

HET Code:	ANP
Formula:	C10H13N6O12P3
Molecular weight:	502.164 g/mol
DrugBank ID:	-
Buried Surface Area:	64.65 %
Polar Surface area:	322.68 Å2

Number of
H-Bond Acceptors:	16
H-Bond Donors:	4
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
63.518	38.0121	20.3774

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
N6	OD1	ASN- 62	3.12	173.86	H-Bond (Ligand Donor)	false
N7	N	VAL- 63	3.01	155.52	H-Bond (Protein Donor)	false
N1	NZ	LYS- 87	2.79	145.07	H-Bond (Protein Donor)	false
C5'	CB	ALA- 91	4.29	0	Hydrophobic	false
C3'	CB	ALA- 91	3.9	0	Hydrophobic	false
O2B	N	GLY- 92	3.12	132.32	H-Bond (Protein Donor)	false
O3A	N	GLY- 92	3.2	177.04	H-Bond (Protein Donor)	false
O3G	N	GLY- 94	2.99	131.78	H-Bond (Protein Donor)	false
O2B	N	SER- 97	3.24	129.07	H-Bond (Protein Donor)	false
C5'	CB	SER- 98	3.68	0	Hydrophobic	false
N6	OG	SER- 101	2.76	139.43	H-Bond (Ligand Donor)	false
O1G	OG1	THR- 401	3.42	177.59	H-Bond (Protein Donor)	false
O1B	O	HOH- 2247	2.65	159.68	H-Bond (Protein Donor)	false
O3G	O	HOH- 2248	3.17	128.07	H-Bond (Protein Donor)	false