scPDB - 2pfg entry

Protein Data Bank Entry:

PDB ID : 2pfg

Resolution :1.540 Å

Experimental Method : X-ray

Deposition Date : 2007-04-04

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Carbonyl reductase [NADPH] 1
ID:	CBR1_HUMAN
AC:	P16152
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	1.1.1.184

Chains:

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

Ligand binding site composition:

B-Factor:	10.507
Number of residues:	23
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	2
Water Molecules:	0
Cofactors:	NAP
Metals:	CL

Cavity properties

Ligandability	Volume (Å3)
0.607	489.375

% Hydrophobic	% Polar
39.31	60.69
According to VolSite

Ligand :

HET Code:	DDD
Formula:	C12H16N3O6S
Molecular weight:	330.337 g/mol
DrugBank ID:	-
Buried Surface Area:	53.21 %
Polar Surface area:	159.41 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	2
Rings:	2
Aromatic rings:	0
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
0.412	18.4332	23.9538

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
SD	CB	ALA- 93	3.64	0	Hydrophobic	false
O31	OG	SER- 139	2.53	155.32	H-Bond (Protein Donor)	false
O32	OG	SER- 139	3.46	122.89	H-Bond (Protein Donor)	false
O2	NH1	ARG- 144	3.49	138.02	H-Bond (Protein Donor)	false
O11	NH1	ARG- 144	3.48	129.11	H-Bond (Protein Donor)	false
O11	NH2	ARG- 144	2.81	162.38	H-Bond (Protein Donor)	false
O11	CZ	ARG- 144	3.58	0	Ionic (Protein Cationic)	false
O31	OH	TYR- 193	2.58	139.54	H-Bond (Protein Donor)	false
SD	CG	MET- 234	3.91	0	Hydrophobic	false
CB2	CB	ALA- 235	4.3	0	Hydrophobic	false
CB2	C3N	NAP- 501	4.06	0	Hydrophobic	false