scPDB - 3wmx entry

Protein Data Bank Entry:

PDB ID : 3wmx

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2013-11-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	NAD dependent epimerase/dehydratase
ID:	Q0K312_CUPNH
AC:	Q0K312
Organism:	Cupriavidus necator
Reign:	Bacteria
TaxID:	381666
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	8 %
B	92 %

Ligand binding site composition:

B-Factor:	35.173
Number of residues:	54
Including
Standard Amino Acids:	51
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.385	1383.750

% 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:	77.37 %
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
4.67839	0.371045	76.8405

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	GLN- 16	2.97	163.58	H-Bond (Protein Donor)	false
N7N	OE1	GLN- 16	2.97	165.22	H-Bond (Ligand Donor)	false
O2N	N	ILE- 17	3.01	171.89	H-Bond (Protein Donor)	false
C3N	CD1	ILE- 17	4.32	0	Hydrophobic	false
C5D	CD1	ILE- 17	3.53	0	Hydrophobic	false
O3B	OD2	ASP- 38	2.72	161.73	H-Bond (Ligand Donor)	false
O2B	OD1	ASP- 38	2.7	164.87	H-Bond (Ligand Donor)	false
C3B	CG	PRO- 41	4.4	0	Hydrophobic	false
O2A	OG1	THR- 42	2.78	157.65	H-Bond (Protein Donor)	false
N6A	OD1	ASN- 54	2.89	145.82	H-Bond (Ligand Donor)	false
N1A	N	ALA- 55	2.81	175.31	H-Bond (Protein Donor)	false
C5D	CB	LEU- 76	4	0	Hydrophobic	false
C1B	CB	ALA- 77	4.31	0	Hydrophobic	false
C3D	CB	ALA- 78	3.98	0	Hydrophobic	false
C2D	CD1	LEU- 80	4.12	0	Hydrophobic	false
C4D	CG	PRO- 117	3.63	0	Hydrophobic	false
C5N	CB	SER- 119	3.51	0	Hydrophobic	false
O2D	OH	TYR- 144	2.51	167.84	H-Bond (Protein Donor)	false
O3D	NZ	LYS- 148	3.08	156.27	H-Bond (Protein Donor)	false
O2D	NZ	LYS- 148	3.29	134.64	H-Bond (Protein Donor)	false
C5N	CB	TYR- 171	3.36	0	Hydrophobic	false
C3N	CG	LEU- 174	4.39	0	Hydrophobic	false
O7N	N	LEU- 174	3.1	152.62	H-Bond (Protein Donor)	false
C3N	CB	THR- 402	4.04	0	Hydrophobic	false
C4N	CG2	THR- 402	3.46	0	Hydrophobic	false
O2N	O	HOH- 504	2.69	125.56	H-Bond (Protein Donor)	false