scPDB - 1u26 entry

Protein Data Bank Entry:

PDB ID : 1u26

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2004-07-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Myo-inositol hexaphosphate phosphohydrolase
ID:	Q7WUJ1_SELRU
AC:	Q7WUJ1
Organism:	Selenomonas ruminantium
Reign:	Bacteria
TaxID:	971
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	52 %
B	48 %

Ligand binding site composition:

B-Factor:	22.661
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.536	533.250

% Hydrophobic	% Polar
46.20	53.80
According to VolSite

Ligand :

HET Code:	IHS
Formula:	C6H6O24S6
Molecular weight:	654.487 g/mol
DrugBank ID:	DB01666
Buried Surface Area:	46.71 %
Polar Surface area:	448.86 Å2

Number of
H-Bond Acceptors:	24
H-Bond Donors:	0
Rings:	1
Aromatic rings:	0
Anionic atoms:	6
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
42.3638	40.5194	13.9854

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
O4	NE2	GLN- 150	3.01	152.73	H-Bond (Protein Donor)	false
O42	N	GLN- 150	2.64	122.3	H-Bond (Protein Donor)	false
C1	CB	HIS- 151	4.09	0	Hydrophobic	false
O33	CZ	ARG- 223	3.82	0	Ionic (Protein Cationic)	false
O34	CZ	ARG- 223	3.66	0	Ionic (Protein Cationic)	false
O33	NH1	ARG- 223	3.08	142.01	H-Bond (Protein Donor)	false
O14	NH1	ARG- 223	2.88	124.08	H-Bond (Protein Donor)	false
O45	NH2	ARG- 223	3.32	154.52	H-Bond (Protein Donor)	false
O36	NH1	ARG- 223	3.48	147.29	H-Bond (Protein Donor)	false