scPDB - 3wle entry

Protein Data Bank Entry:

PDB ID : 3wle

Resolution :2.160 Å

Experimental Method : X-ray

Deposition Date : 2013-11-08

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	(R)-specific carbonyl reductase
ID:	A1X808_CANPA
AC:	A1X808
Organism:	Candida parapsilosis
Reign:	Eukaryota
TaxID:	5480
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	4 %
D	96 %

Ligand binding site composition:

B-Factor:	26.863
Number of residues:	52
Including
Standard Amino Acids:	48
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
1.506	1063.125

% Hydrophobic	% Polar
54.29	45.71
According to VolSite

Ligand :

HET Code:	NAD
Formula:	C21H26N7O14P2
Molecular weight:	662.417 g/mol
DrugBank ID:	-
Buried Surface Area:	67.28 %
Polar Surface area:	343.54 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	6
Rings:	5
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
35.6677	47.6343	30.7253

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
C5N	SG	CYS- 44	3.67	0	Hydrophobic	false
O1N	N	HIS- 45	3.06	142.95	H-Bond (Protein Donor)	false
C5D	CB	HIS- 45	4.17	0	Hydrophobic	false
C3D	CB	HIS- 45	3.97	0	Hydrophobic	false
C2D	CB	SER- 46	4.47	0	Hydrophobic	false
O2D	OG	SER- 46	2.79	166.62	H-Bond (Ligand Donor)	false
C4N	CG2	THR- 158	3.59	0	Hydrophobic	false
O2A	N	GLY- 181	3	161.72	H-Bond (Protein Donor)	false
O2N	N	LEU- 182	2.91	171.11	H-Bond (Protein Donor)	false
C5N	CD2	LEU- 182	3.64	0	Hydrophobic	false
O3B	OD2	ASP- 201	2.86	169.19	H-Bond (Ligand Donor)	false
O2B	OD1	ASP- 201	2.66	150.32	H-Bond (Ligand Donor)	false
N3A	N	LYS- 202	3.47	161.22	H-Bond (Protein Donor)	false
C1B	CG2	VAL- 238	4.31	0	Hydrophobic	false
C3N	CG1	VAL- 260	4.32	0	Hydrophobic	false
N7N	O	VAL- 260	3.05	167.28	H-Bond (Ligand Donor)	false
O3D	N	LEU- 262	3.12	167.58	H-Bond (Protein Donor)	false
N7N	O	SER- 284	3.15	155.78	H-Bond (Ligand Donor)	false
O7N	N	TRP- 286	2.85	165.97	H-Bond (Protein Donor)	false
O2B	ND2	ASN- 326	2.94	149.74	H-Bond (Protein Donor)	false
O1N	CZ	ARG- 331	3.67	0	Ionic (Protein Cationic)	false
O1N	NH1	ARG- 331	2.85	162.54	H-Bond (Protein Donor)	false