scPDB - 2p9h entry

Protein Data Bank Entry:

PDB ID : 2p9h

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2007-03-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Lactose operon repressor
ID:	LACI_ECOLI
AC:	P03023
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	23.333
Number of residues:	31
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.904	526.500

% Hydrophobic	% Polar
47.44	52.56
According to VolSite

Ligand :

HET Code:	IPT
Formula:	C9H18O5S
Molecular weight:	238.301 g/mol
DrugBank ID:	DB01862
Buried Surface Area:	69.37 %
Polar Surface area:	115.45 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	4
Rings:	1
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
18.5678	-11.6506	1.1174

Binding mode :

What is Poseview ?

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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
C6	CB	SER- 69	4.43	0	Hydrophobic	false
C4	CD1	LEU- 73	4.22	0	Hydrophobic	false
C6	CD1	LEU- 73	3.9	0	Hydrophobic	false
S1	CB	ALA- 75	4.27	0	Hydrophobic	false
C2	CB	ALA- 75	3.62	0	Hydrophobic	false
C6	CG	PRO- 76	3.95	0	Hydrophobic	false
S1	CD1	ILE- 79	4.48	0	Hydrophobic	false
C2'	CD1	ILE- 79	3.74	0	Hydrophobic	false
C3'	CB	ASP- 149	4.02	0	Hydrophobic	false
C3'	CB	SER- 193	3.62	0	Hydrophobic	false
O2	NH2	ARG- 197	2.84	143.83	H-Bond (Protein Donor)	false
O2	NH1	ARG- 197	2.9	140.32	H-Bond (Protein Donor)	false
C3	CE3	TRP- 220	3.55	0	Hydrophobic	false
C4	CD2	TRP- 220	3.56	0	Hydrophobic	false
C5	CE2	TRP- 220	3.81	0	Hydrophobic	false
C3	CB	ASN- 246	3.94	0	Hydrophobic	false
O3	ND2	ASN- 246	2.79	143.29	H-Bond (Protein Donor)	false
O2	OD1	ASP- 274	2.66	150.99	H-Bond (Ligand Donor)	false
O2	OD2	ASP- 274	3.22	142.94	H-Bond (Ligand Donor)	false
O3	OD2	ASP- 274	2.81	146.73	H-Bond (Ligand Donor)	false