scPDB - 3std entry

Protein Data Bank Entry:

PDB ID : 3std

Resolution :1.650 Å

Experimental Method : X-ray

Deposition Date : 1998-10-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Scytalone dehydratase
ID:	SCYD_MAGO7
AC:	P56221
Organism:	Magnaporthe oryzae
Reign:	Eukaryota
TaxID:	242507
EC Number:	4.2.1.94

Chains:

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

Ligand binding site composition:

B-Factor:	16.595
Number of residues:	37
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.805	425.250

% Hydrophobic	% Polar
74.60	25.40
According to VolSite

Ligand :

HET Code:	MQ0
Formula:	C24H21N4
Molecular weight:	365.450 g/mol
DrugBank ID:	DB02882
Buried Surface Area:	81.8 %
Polar Surface area:	65.78 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
27.485	10.8886	33.4994

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
C12	CE2	TYR- 30	4.13	0	Hydrophobic	false
N19	OH	TYR- 30	2.82	149.51	H-Bond (Protein Donor)	false
N19	OH	TYR- 50	2.92	145.61	H-Bond (Protein Donor)	false
DuAr	DuAr	PHE- 53	3.85	0	Aromatic Face/Face	false
C26	CB	PHE- 53	3.69	0	Hydrophobic	false
C19	CD2	LEU- 54	3.75	0	Hydrophobic	false
C21	SD	MET- 69	4.14	0	Hydrophobic	false
C19	CG2	VAL- 75	4.08	0	Hydrophobic	false
C16	CG1	VAL- 75	3.85	0	Hydrophobic	false
C12	CD1	LEU- 76	4.47	0	Hydrophobic	false
C4	CD2	LEU- 106	3.86	0	Hydrophobic	false
C3	CG2	VAL- 108	3.48	0	Hydrophobic	false
C2	CB	ALA- 127	3.69	0	Hydrophobic	false
C4	CB	SER- 129	4.08	0	Hydrophobic	false
N6	ND2	ASN- 131	3.18	166.56	H-Bond (Protein Donor)	false
C4	CB	PRO- 149	4.3	0	Hydrophobic	false
C26	CB	PRO- 149	4.37	0	Hydrophobic	false
C27	CG	PRO- 149	4.06	0	Hydrophobic	false
C4	CG1	ILE- 151	4.4	0	Hydrophobic	false
C3	CD1	ILE- 151	3.97	0	Hydrophobic	false
C25	CD1	ILE- 151	3.54	0	Hydrophobic	false
C15	CE2	PHE- 162	4.34	0	Hydrophobic	false
C17	CB	PHE- 162	4.03	0	Hydrophobic	false
C19	CB	PHE- 169	4.09	0	Hydrophobic	false
N11	O	HOH- 517	2.81	126.4	H-Bond (Ligand Donor)	false