scPDB - 2oci entry

Protein Data Bank Entry:

PDB ID : 2oci

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2006-12-20

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Valacyclovir hydrolase
ID:	BPHL_HUMAN
AC:	Q86WA6
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.1

Chains:

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

Ligand binding site composition:

B-Factor:	29.411
Number of residues:	31
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.380	799.875

% Hydrophobic	% Polar
59.49	40.51
According to VolSite

Ligand :

HET Code:	TYC
Formula:	C9H13N2O2
Molecular weight:	181.212 g/mol
DrugBank ID:	DB03380
Buried Surface Area:	67.04 %
Polar Surface area:	90.96 Å2

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

Mass center Coordinates

X	Y	Z
-26.1086	172.19	-27.0649

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
O	N	MET- 52	2.81	177.68	H-Bond (Protein Donor)	false
N	OG	SER- 122	2.94	120.1	H-Bond (Ligand Donor)	false
N	OD2	ASP- 123	2.77	135.57	H-Bond (Ligand Donor)	false
N	OD2	ASP- 123	2.77	0	Ionic (Ligand Cationic)	false
O	N	ASP- 123	3.09	155.41	H-Bond (Protein Donor)	false
CZ	CG2	ILE- 158	3.63	0	Hydrophobic	false
CE2	CB	TYR- 159	3.88	0	Hydrophobic	false
CD2	CD1	ILE- 162	3.56	0	Hydrophobic	false
CD1	CB	LEU- 229	4.23	0	Hydrophobic	false
CB	CD1	LEU- 229	4.17	0	Hydrophobic	false
CD1	CG2	VAL- 230	3.89	0	Hydrophobic	false
N	O	HOH- 417	2.94	128.41	H-Bond (Ligand Donor)	false
N	O	HOH- 457	2.84	138.18	H-Bond (Ligand Donor)	false
OH	O	HOH- 519	2.64	142.62	H-Bond (Ligand Donor)	false