scPDB - 3oxk entry

Protein Data Bank Entry:

PDB ID : 3oxk

Resolution :1.550 Å

Experimental Method : X-ray

Deposition Date : 2010-09-21

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Histidine triad nucleotide-binding protein
ID:	HIT_ENTHI
AC:	C4LYI2
Organism:	Entamoeba histolytica
Reign:	Eukaryota
TaxID:	5759
EC Number:	3

Chains:

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

Ligand binding site composition:

B-Factor:	8.813
Number of residues:	30
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.395	337.500

% Hydrophobic	% Polar
51.00	49.00
According to VolSite

Ligand :

HET Code:	5GP
Formula:	C10H12N5O8P
Molecular weight:	361.205 g/mol
DrugBank ID:	-
Buried Surface Area:	60.49 %
Polar Surface area:	217.22 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	4
Rings:	3
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
1.47396	7.82975	-12.068

Binding mode :

What is Poseview ?

2D View
3D View

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
C1'	CZ	PHE- 7	4.48	0	Hydrophobic	false
N2	O	LYS- 30	2.78	143.8	H-Bond (Ligand Donor)	false
O3'	OD1	ASP- 31	3.27	128.55	H-Bond (Ligand Donor)	false
O2'	OD1	ASP- 31	2.75	170.19	H-Bond (Ligand Donor)	false
C1'	CG2	ILE- 32	4.45	0	Hydrophobic	false
N3	N	ILE- 32	3.41	159.86	H-Bond (Protein Donor)	false
C4'	CD1	LEU- 41	3.97	0	Hydrophobic	false
C1'	CD1	LEU- 41	3.74	0	Hydrophobic	false
O2P	ND2	ASN- 86	2.78	170.73	H-Bond (Protein Donor)	false
O1P	N	THR- 94	2.85	174.25	H-Bond (Protein Donor)	false
O1P	OG1	THR- 94	2.86	145.31	H-Bond (Protein Donor)	false
O1P	NE2	HIS- 99	2.75	148.39	H-Bond (Protein Donor)	false
O2P	NE2	HIS- 99	3.15	135.6	H-Bond (Protein Donor)	false
O5'	NE2	HIS- 99	3.08	128.2	H-Bond (Protein Donor)	false
O2P	NE2	HIS- 101	2.89	169.97	H-Bond (Protein Donor)	false
O2P	O	HOH- 199	3.01	132.6	H-Bond (Protein Donor)	false
N2	O	HOH- 205	3.16	121.73	H-Bond (Ligand Donor)	false