scPDB - 4kug entry

Protein Data Bank Entry:

PDB ID : 4kug

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2013-05-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	3-hydroxybutyryl-CoA dehydrogenase
ID:	C4IEM5_CLOBU
AC:	C4IEM5
Organism:	Clostridium butyricum E4 str. BoNT E BL5262
Reign:	Bacteria
TaxID:	632245
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	63.124
Number of residues:	36
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.312	843.750

% Hydrophobic	% Polar
50.00	50.00
According to VolSite

Ligand :

HET Code:	NAD
Formula:	C21H26N7O14P2
Molecular weight:	662.417 g/mol
DrugBank ID:	-
Buried Surface Area:	58.66 %
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
-12.8657	-19.2325	-21.9782

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	N	GLY- 10	3.42	124.2	H-Bond (Protein Donor)	false
O2A	N	THR- 11	3.45	167.02	H-Bond (Protein Donor)	false
O2N	N	MET- 12	3.47	161.96	H-Bond (Protein Donor)	false
C3N	CG	MET- 12	3.36	0	Hydrophobic	false
C4N	SD	MET- 12	3.88	0	Hydrophobic	false
C5N	CE	MET- 12	4.37	0	Hydrophobic	false
O3B	OD2	ASP- 31	2.81	149.11	H-Bond (Ligand Donor)	false
O2B	OD1	ASP- 31	2.71	164.59	H-Bond (Ligand Donor)	false
C5D	CB	ALA- 87	4.22	0	Hydrophobic	false
C3D	CB	GLU- 90	4.3	0	Hydrophobic	false
O3D	OE1	GLU- 90	2.56	149.16	H-Bond (Ligand Donor)	false
O3D	NZ	LYS- 95	3.05	156.8	H-Bond (Protein Donor)	false
O2D	N	SER- 117	3.32	170.92	H-Bond (Protein Donor)	false