scPDB - 1t1s entry

Protein Data Bank Entry:

PDB ID : 1t1s

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2004-04-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	1-deoxy-D-xylulose 5-phosphate reductoisomerase
ID:	DXR_ECOLI
AC:	P45568
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	1.1.1.267

Chains:

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

Ligand binding site composition:

B-Factor:	40.195
Number of residues:	27
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.285	1235.250

% Hydrophobic	% Polar
46.45	53.55
According to VolSite

Ligand :

HET Code:	CBQ
Formula:	C6H5ClN2O6P2
Molecular weight:	298.514 g/mol
DrugBank ID:	DB03649
Buried Surface Area:	59.86 %
Polar Surface area:	170.92 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	1
Rings:	1
Aromatic rings:	1
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
20.7822	18.0777	26.3616

Binding mode :

What is Poseview ?

2D View
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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
O1	NZ	LYS- 124	3.51	0	Ionic (Protein Cationic)	false
O2	NZ	LYS- 124	2.9	0	Ionic (Protein Cationic)	false
O3	N	SER- 150	2.9	158.51	H-Bond (Protein Donor)	false
C6	CB	SER- 150	3.8	0	Hydrophobic	false
O2	OE2	GLU- 151	2.62	151.72	H-Bond (Protein Donor)	false
N1	OE1	GLU- 151	2.63	140.22	H-Bond (Ligand Donor)	false
CL1	CZ3	TRP- 211	3.96	0	Hydrophobic	false
C5	CZ2	TRP- 211	3.41	0	Hydrophobic	false
C1	CE	MET- 213	4.25	0	Hydrophobic	false
O6	ND2	ASN- 226	3.33	137.31	H-Bond (Protein Donor)	false
CL1	CB	PRO- 273	3.44	0	Hydrophobic	false