scPDB - 3inr entry

Protein Data Bank Entry:

PDB ID : 3inr

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2009-08-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	UDP-galactopyranose mutase
ID:	GLF1_KLEPN
AC:	Q48485
Organism:	Klebsiella pneumoniae
Reign:	Bacteria
TaxID:	573
EC Number:	5.4.99.9

Chains:

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

Ligand binding site composition:

B-Factor:	36.305
Number of residues:	31
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:	FAD
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.752	1107.000

% Hydrophobic	% Polar
47.26	52.74
According to VolSite

Ligand :

HET Code:	GDU
Formula:	C15H22N2O17P2
Molecular weight:	564.286 g/mol
DrugBank ID:	DB03501
Buried Surface Area:	54.96 %
Polar Surface area:	316.82 Å2

Number of
H-Bond Acceptors:	17
H-Bond Donors:	7
Rings:	3
Aromatic rings:	0
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
-13.9462	-55.93	4.11028

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
C1D	CZ	PHE- 135	4.33	0	Hydrophobic	false
N3	O	PHE- 151	2.84	157.65	H-Bond (Ligand Donor)	false
C1D	CD2	PHE- 152	4.43	0	Hydrophobic	false
C2D	CD2	TYR- 155	4.23	0	Hydrophobic	false
O2D	OG1	THR- 156	2.94	164.92	H-Bond (Ligand Donor)	false
O2D	NE1	TRP- 160	3.38	137.88	H-Bond (Protein Donor)	false
O3D	NE1	TRP- 160	2.66	149.97	H-Bond (Protein Donor)	false
C5D	CG2	ILE- 171	4.39	0	Hydrophobic	false
C4D	CG2	ILE- 171	3.53	0	Hydrophobic	false
O5'	NH2	ARG- 174	2.72	121.86	H-Bond (Protein Donor)	false
C5D	CD1	LEU- 175	3.76	0	Hydrophobic	false
O2A	OH	TYR- 185	2.56	158.34	H-Bond (Protein Donor)	false
O4	ND2	ASN- 270	3.36	154.42	H-Bond (Protein Donor)	false
O1B	OH	TYR- 314	3.4	138.17	H-Bond (Protein Donor)	false
C4'	CE2	TYR- 349	3.49	0	Hydrophobic	false
C5'	CD2	TYR- 349	3.7	0	Hydrophobic	false
O3'	OD1	ASP- 351	3.05	167.13	H-Bond (Ligand Donor)	false
O3'	OD2	ASP- 351	2.99	131.17	H-Bond (Ligand Donor)	false
O1A	O	HOH- 674	2.68	179.96	H-Bond (Protein Donor)	false