scPDB - 2w2l entry

Protein Data Bank Entry:

PDB ID : 2w2l

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2008-11-02

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	D-mandelate dehydrogenase
ID:	Q7LLW9_RHOGR
AC:	Q7LLW9
Organism:	Rhodotorula graminis
Reign:	Eukaryota
TaxID:	29898
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	16.206
Number of residues:	44
Including
Standard Amino Acids:	44
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.794	1711.125

% Hydrophobic	% Polar
48.13	51.87
According to VolSite

Ligand :

HET Code:	NAD
Formula:	C21H26N7O14P2
Molecular weight:	662.417 g/mol
DrugBank ID:	-
Buried Surface Area:	53.57 %
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
70.9636	-0.795114	40.8431

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	CB	ALA- 89	4.39	0	Hydrophobic	false
C3N	CG2	THR- 117	3.66	0	Hydrophobic	false
O2A	N	ALA- 173	3.18	171.89	H-Bond (Protein Donor)	false
O1N	N	ILE- 174	2.55	164.19	H-Bond (Protein Donor)	false
C5N	CD1	ILE- 174	3.82	0	Hydrophobic	false
O2B	OD2	ASP- 194	2.55	147.73	H-Bond (Ligand Donor)	false
O2B	OD1	ASP- 194	2.99	143.08	H-Bond (Ligand Donor)	false
C2B	CG2	VAL- 195	3.8	0	Hydrophobic	false
C3D	CB	PRO- 229	4.42	0	Hydrophobic	false
N7N	O	THR- 255	2.96	173.02	H-Bond (Ligand Donor)	false
O7N	N	GLY- 307	3.12	141.23	H-Bond (Protein Donor)	false