scPDB - 2cfc entry

Protein Data Bank Entry:

PDB ID : 2cfc

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2006-02-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	2-(R)-hydroxypropyl-CoM dehydrogenase
ID:	HCDR_XANP2
AC:	Q56840
Organism:	Xanthobacter autotrophicus
Reign:	Bacteria
TaxID:	78245
EC Number:	1.1.1.268

Chains:

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

Ligand binding site composition:

B-Factor:	44.292
Number of residues:	21
Including
Standard Amino Acids:	20
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NAD
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.125	540.000

% Hydrophobic	% Polar
52.50	47.50
According to VolSite

Ligand :

HET Code:	KPC
Formula:	C5H9O4S2
Molecular weight:	197.253 g/mol
DrugBank ID:	DB03163
Buried Surface Area:	75.84 %
Polar Surface area:	107.94 Å2

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

Mass center Coordinates

X	Y	Z
27.9385	-117.318	80.4418

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
CAI	CG2	THR- 91	3.58	0	Hydrophobic	false
CAF	CG2	THR- 91	3.35	0	Hydrophobic	false
CAK	CE1	PHE- 149	3.54	0	Hydrophobic	false
CAG	CD1	PHE- 149	4.18	0	Hydrophobic	false
SAH	CE1	PHE- 149	3.33	0	Hydrophobic	false
CAF	CD	ARG- 152	4.39	0	Hydrophobic	false
CAG	CG	ARG- 152	4.13	0	Hydrophobic	false
OAL	NH2	ARG- 152	3.29	142.1	H-Bond (Protein Donor)	false
OAB	NE	ARG- 152	3.43	153.52	H-Bond (Protein Donor)	false
OAB	NH2	ARG- 152	3.38	152.74	H-Bond (Protein Donor)	false
OAB	CZ	ARG- 152	3.87	0	Ionic (Protein Cationic)	false
CAI	CZ	TYR- 155	3.26	0	Hydrophobic	false
SAH	CE2	TYR- 155	3.5	0	Hydrophobic	false
CAK	CE	MET- 187	3.43	0	Hydrophobic	false
CAK	CG2	THR- 193	3.93	0	Hydrophobic	false
OAD	NE	ARG- 196	3.16	131.11	H-Bond (Protein Donor)	false
OAB	NE	ARG- 196	3.38	162.3	H-Bond (Protein Donor)	false
OAB	CZ	ARG- 196	3.94	0	Ionic (Protein Cationic)	false