scPDB - 3wbw entry

Protein Data Bank Entry:

PDB ID : 3wbw

Resolution :1.850 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:	Putative 2,5-diketo-D-gluconic acid reductase
ID:	Q5FT75_GLUOX
AC:	Q5FT75
Organism:	Gluconobacter oxydans
Reign:	Bacteria
TaxID:	290633
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	93 %
B	7 %

Ligand binding site composition:

B-Factor:	22.503
Number of residues:	44
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.889	1157.625

% Hydrophobic	% Polar
42.86	57.14
According to VolSite

Ligand :

HET Code:	NDP
Formula:	C21H26N7O17P3
Molecular weight:	741.389 g/mol
DrugBank ID:	DB02338
Buried Surface Area:	71.35 %
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
6.71208	-2.10994	17.5329

Binding mode :

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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
O2D	O	VAL- 29	2.95	148.26	H-Bond (Ligand Donor)	false
C3D	CD2	TRP- 30	4.34	0	Hydrophobic	false
N7N	OG	SER- 143	2.91	152.45	H-Bond (Ligand Donor)	false
O7N	ND2	ASN- 144	2.95	167.25	H-Bond (Protein Donor)	false
N7N	OE1	GLN- 165	3.16	151.64	H-Bond (Ligand Donor)	false
C5D	CE3	TRP- 191	4.45	0	Hydrophobic	false
C3N	CB	TRP- 191	4.33	0	Hydrophobic	false
DuAr	DuAr	TRP- 191	3.63	0	Aromatic Face/Face	false
O2N	NE	ARG- 192	2.81	168.58	H-Bond (Protein Donor)	false
O4D	N	ARG- 192	3.49	170.48	H-Bond (Protein Donor)	false
O2N	CZ	ARG- 192	3.62	0	Ionic (Protein Cationic)	false
C5D	CB	ARG- 192	4.44	0	Hydrophobic	false
O1A	N	LEU- 194	2.76	147.89	H-Bond (Protein Donor)	false
O2A	N	LYS- 234	3.01	173.35	H-Bond (Protein Donor)	false
O2X	NZ	LYS- 234	2.58	177.23	H-Bond (Protein Donor)	false
C5B	CD	LYS- 234	4.1	0	Hydrophobic	false
C3B	CD	LYS- 234	3.77	0	Hydrophobic	false
C3D	CB	LYS- 234	4.06	0	Hydrophobic	false
O2X	NZ	LYS- 234	2.58	0	Ionic (Protein Cationic)	false
O3X	OG	SER- 235	2.64	162.92	H-Bond (Protein Donor)	false
O2X	N	VAL- 236	2.86	143.16	H-Bond (Protein Donor)	false
O2B	NH1	ARG- 240	3.49	130.95	H-Bond (Protein Donor)	false
DuAr	CZ	ARG- 240	3.84	140.88	Pi/Cation	false
N6A	OE2	GLU- 243	2.88	172.43	H-Bond (Ligand Donor)	false
N7A	ND2	ASN- 244	2.94	163.81	H-Bond (Protein Donor)	false
N6A	OD1	ASN- 244	2.75	148.9	H-Bond (Ligand Donor)	false