scPDB - 4j7x entry

Protein Data Bank Entry:

PDB ID : 4j7x

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2013-02-14

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Sepiapterin reductase
ID:	SPRE_HUMAN
AC:	P35270
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	1.1.1.153

Chains:

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

Ligand binding site composition:

B-Factor:	39.219
Number of residues:	32
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.505	435.375

% Hydrophobic	% Polar
72.87	27.13
According to VolSite

Ligand :

HET Code:	SAS
Formula:	C18H13N4O5S
Molecular weight:	397.385 g/mol
DrugBank ID:	DB00795
Buried Surface Area:	58.64 %
Polar Surface area:	152.51 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	2
Rings:	3
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-2.84221	-50.9455	23.2282

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
C4	CD1	LEU- 101	4.11	0	Hydrophobic	false
N2	OG	SER- 154	2.78	157.23	H-Bond (Ligand Donor)	false
O2	N	LEU- 155	3.01	160.94	H-Bond (Protein Donor)	false
C6	CB	LEU- 155	4.47	0	Hydrophobic	false
C11	SG	CYS- 156	3.82	0	Hydrophobic	false
N1	OH	TYR- 167	2.84	152.41	H-Bond (Ligand Donor)	false
C7	CB	PRO- 197	4.47	0	Hydrophobic	false
C4	CG	MET- 202	4.05	0	Hydrophobic	false
C4	CB	ALA- 206	3.97	0	Hydrophobic	false
C13	SD	MET- 215	3.85	0	Hydrophobic	false
O2	O	HOH- 903	2.8	179.93	H-Bond (Protein Donor)	false