scPDB - 3hwr entry

Protein Data Bank Entry:

PDB ID : 3hwr

Resolution :2.150 Å

Experimental Method : X-ray

Deposition Date : 2009-06-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	2-dehydropantoate 2-reductase
ID:	Q46RB9_CUPPJ
AC:	Q46RB9
Organism:	Cupriavidus pinatubonensis )
Reign:	Bacteria
TaxID:	264198
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	50.565
Number of residues:	45
Including
Standard Amino Acids:	42
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.868	1680.750

% Hydrophobic	% Polar
40.96	59.04
According to VolSite

Ligand :

HET Code:	NDP
Formula:	C21H26N7O17P3
Molecular weight:	741.389 g/mol
DrugBank ID:	DB02338
Buried Surface Area:	55.22 %
Polar Surface area:	404.9 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	5
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
101.859	85.985	-38.0835

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
O2A	N	ALA- 10	3.19	174.86	H-Bond (Protein Donor)	false
O1N	N	VAL- 11	2.77	169.11	H-Bond (Protein Donor)	false
C3N	CG2	VAL- 11	3.8	0	Hydrophobic	false
C5D	CG2	VAL- 11	3.61	0	Hydrophobic	false
O2B	NE	ARG- 31	2.99	135.46	H-Bond (Protein Donor)	false
O1X	NE	ARG- 31	3.34	152.07	H-Bond (Protein Donor)	false
DuAr	CZ	ARG- 31	3.62	162.73	Pi/Cation	false
C2B	CG	ARG- 31	4.15	0	Hydrophobic	false
C5D	CG	LYS- 76	4.43	0	Hydrophobic	false
C3D	CG	LYS- 76	4.08	0	Hydrophobic	false
O3D	N	ASN- 102	3.25	170.9	H-Bond (Protein Donor)	false
C2D	CB	ASN- 102	4.45	0	Hydrophobic	false
C5N	CG1	VAL- 123	3.81	0	Hydrophobic	false
C4N	CG1	VAL- 125	3.65	0	Hydrophobic	false
O7N	N	THR- 127	2.84	156.15	H-Bond (Protein Donor)	false
N7N	O	THR- 127	3.17	158.07	H-Bond (Ligand Donor)	false
O3D	OE2	GLU- 260	2.9	164.45	H-Bond (Ligand Donor)	false
O2D	OE1	GLU- 260	2.73	153.28	H-Bond (Ligand Donor)	false
O5B	O	HOH- 313	2.87	155.78	H-Bond (Protein Donor)	false
O2X	O	HOH- 333	2.7	165.33	H-Bond (Protein Donor)	false