scPDB - 1t1r entry

Protein Data Bank Entry:

PDB ID : 1t1r

Resolution :2.300 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:	46.530
Number of residues:	24
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.204	948.375

% Hydrophobic	% Polar
53.74	46.26
According to VolSite

Ligand :

HET Code:	IMB
Formula:	C10H8N2O6P2
Molecular weight:	314.128 g/mol
DrugBank ID:	-
Buried Surface Area:	56.66 %
Polar Surface area:	170.92 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
21.5685	18.901	26.2135

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
O23	NZ	LYS- 124	2.65	157.2	H-Bond (Protein Donor)	false
O25	NZ	LYS- 124	3.34	135.43	H-Bond (Protein Donor)	false
O23	NZ	LYS- 124	2.65	0	Ionic (Protein Cationic)	false
O25	NZ	LYS- 124	3.34	0	Ionic (Protein Cationic)	false
O28	NZ	LYS- 124	3.65	0	Ionic (Protein Cationic)	false
N1	OG	SER- 150	3.31	136.57	H-Bond (Protein Donor)	false
O26	N	SER- 150	3.32	172.81	H-Bond (Protein Donor)	false
N17	OE1	GLU- 151	3.4	167.79	H-Bond (Ligand Donor)	false
DuAr	DuAr	TRP- 211	3.99	0	Aromatic Face/Face	false
C18	CE	MET- 213	4.32	0	Hydrophobic	false
C9	CE	MET- 213	3.67	0	Hydrophobic	false
O31	ND2	ASN- 226	3.41	129.28	H-Bond (Protein Donor)	false
O31	NZ	LYS- 227	3.62	0	Ionic (Protein Cationic)	false
O31	OE1	GLU- 230	2.81	152.25	H-Bond (Protein Donor)	false
C5	CB	PRO- 273	3.7	0	Hydrophobic	false
C11	CG	MET- 275	3.87	0	Hydrophobic	false
C3	SD	MET- 275	3.88	0	Hydrophobic	false