scPDB - 3qwf entry

Protein Data Bank Entry:

PDB ID : 3qwf

Resolution :1.880 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
G	100 %

Ligand binding site composition:

B-Factor:	35.488
Number of residues:	50
Including
Standard Amino Acids:	48
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.320	1231.875

% Hydrophobic	% Polar
51.23	48.77
According to VolSite

Ligand :

HET Code:	NAP
Formula:	C21H25N7O17P3
Molecular weight:	740.381 g/mol
DrugBank ID:	DB03461
Buried Surface Area:	76.73 %
Polar Surface area:	405.54 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	5
Rings:	5
Aromatic rings:	3
Anionic atoms:	4
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
-32.792	-12.2703	32.7274

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
O3B	O	GLY- 25	2.65	137.87	H-Bond (Ligand Donor)	false
C3B	CG	ARG- 28	3.83	0	Hydrophobic	false
O2X	NE	ARG- 28	2.73	160.84	H-Bond (Protein Donor)	false
O2X	NH2	ARG- 28	3.17	133.8	H-Bond (Protein Donor)	false
O2X	CZ	ARG- 28	3.38	0	Ionic (Protein Cationic)	false
O1N	N	ILE- 30	2.79	168.25	H-Bond (Protein Donor)	false
C3N	CD1	ILE- 30	4.33	0	Hydrophobic	false
C5D	CD1	ILE- 30	4.14	0	Hydrophobic	false
O1X	N	ALA- 50	3.05	138.14	H-Bond (Protein Donor)	false
O1X	N	ASN- 51	2.59	161.91	H-Bond (Protein Donor)	false
O3X	ND2	ASN- 51	2.77	165.94	H-Bond (Protein Donor)	false
O1X	N	SER- 52	2.73	170.64	H-Bond (Protein Donor)	false
O1X	OG	SER- 52	3.43	140.88	H-Bond (Protein Donor)	false
O2X	OG	SER- 52	2.59	147.08	H-Bond (Protein Donor)	false
N6A	OD1	ASP- 76	3.02	167.52	H-Bond (Ligand Donor)	false
N1A	N	ILE- 77	3.03	165.2	H-Bond (Protein Donor)	false
O3D	O	ASN- 103	2.8	145.98	H-Bond (Ligand Donor)	false
C1B	CB	SER- 104	4.15	0	Hydrophobic	false
N3A	OG	SER- 104	2.86	162.65	H-Bond (Protein Donor)	false
C4D	CG2	THR- 151	3.81	0	Hydrophobic	false
C5N	CB	SER- 153	3.86	0	Hydrophobic	false
O2D	OH	TYR- 167	2.71	160.15	H-Bond (Protein Donor)	false
O2D	NZ	LYS- 171	2.81	168.18	H-Bond (Protein Donor)	false
C5N	CB	PRO- 197	3.97	0	Hydrophobic	false
O7N	N	THR- 200	2.8	169.39	H-Bond (Protein Donor)	false
N7N	O	THR- 200	3.04	133.39	H-Bond (Ligand Donor)	false
O2N	OG1	THR- 202	2.6	177.76	H-Bond (Protein Donor)	false
N7N	OG1	THR- 202	3.08	124.95	H-Bond (Ligand Donor)	false
O2A	N	MET- 204	3.47	160.81	H-Bond (Protein Donor)	false
C3N	SD	MET- 204	4.17	0	Hydrophobic	false
C2D	CE	MET- 204	3.49	0	Hydrophobic	false
O1N	O	HOH- 422	2.68	173.93	H-Bond (Protein Donor)	false