scPDB - 3qwi entry

Protein Data Bank Entry:

PDB ID : 3qwi

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2011-02-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	17beta-hydroxysteroid dehydrogenase
ID:	O93874_COCLU
AC:	O93874
Organism:	Cochliobolus lunatus
Reign:	Eukaryota
TaxID:	5503
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	31.457
Number of residues:	31
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.210	621.000

% Hydrophobic	% Polar
55.43	44.57
According to VolSite

Ligand :

HET Code:	CUE
Formula:	C15H8O5
Molecular weight:	268.221 g/mol
DrugBank ID:	-
Buried Surface Area:	68.7 %
Polar Surface area:	79.9 Å2

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

Mass center Coordinates

X	Y	Z
-17.2318	13.6797	9.49975

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
CAD	CB	PHE- 205	4.27	0	Hydrophobic	false
CAF	CD2	PHE- 205	3.48	0	Hydrophobic	false
CAD	CG2	VAL- 208	3.86	0	Hydrophobic	false
CAF	CB	SER- 209	4.22	0	Hydrophobic	false
CAI	CB	TYR- 212	4.3	0	Hydrophobic	false
CAQ	CB	TYR- 212	4.36	0	Hydrophobic	false
CAR	CB	TYR- 212	4.09	0	Hydrophobic	false
DuAr	DuAr	TYR- 212	3.62	0	Aromatic Face/Face	false
CAI	CG1	ILE- 213	3.48	0	Hydrophobic	false
CAR	CB	ALA- 228	4.26	0	Hydrophobic	false
CAI	CB	ALA- 228	3.57	0	Hydrophobic	false
CAE	CB	ALA- 231	3.96	0	Hydrophobic	false