scPDB - 1al8 entry

Protein Data Bank Entry:

PDB ID : 1al8

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 1997-06-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Peroxisomal (S)-2-hydroxy-acid oxidase
ID:	GOX_SPIOL
AC:	P05414
Organism:	Spinacia oleracea
Reign:	Eukaryota
TaxID:	3562
EC Number:	1.1.3.15

Chains:

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

Ligand binding site composition:

B-Factor:	23.586
Number of residues:	22
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	FMN
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.422	1231.875

% Hydrophobic	% Polar
50.41	49.59
According to VolSite

Ligand :

HET Code:	DHP
Formula:	C14H22NO3
Molecular weight:	252.329 g/mol
DrugBank ID:	DB03064
Buried Surface Area:	61.47 %
Polar Surface area:	69.23 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	1
Aromatic rings:	0
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
23.8231	72.7272	-9.71672

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
C14	CB	MET- 20	4.27	0	Hydrophobic	false
O3	OH	TYR- 24	2.63	148.48	H-Bond (Ligand Donor)	false
C10	CE2	TYR- 24	3.87	0	Hydrophobic	false
C11	CZ	TYR- 24	4.02	0	Hydrophobic	false
C13	CD2	TYR- 24	4.08	0	Hydrophobic	false
C14	CB	TYR- 24	4.18	0	Hydrophobic	false
C5	CZ	TYR- 24	4.32	0	Hydrophobic	false
C8	CZ	TYR- 24	3.58	0	Hydrophobic	false
C5	CB	ALA- 79	3.51	0	Hydrophobic	false
C8	SD	MET- 80	4.23	0	Hydrophobic	false
C13	CE	MET- 83	3.73	0	Hydrophobic	false
O1	OH	TYR- 129	2.55	134.97	H-Bond (Protein Donor)	false
C14	CG2	ILE- 168	3.48	0	Hydrophobic	false
C14	CG	PHE- 172	3.81	0	Hydrophobic	false
C12	CD2	PHE- 172	3.66	0	Hydrophobic	false
N1	NE2	HIS- 254	3.01	149.01	H-Bond (Ligand Donor)	false
O3	NH2	ARG- 257	3.02	173.35	H-Bond (Protein Donor)	false
O2	NE	ARG- 257	2.84	165.22	H-Bond (Protein Donor)	false
C5	C6	FMN- 360	4.48	0	Hydrophobic	false