scPDB - 3anm entry

Protein Data Bank Entry:

PDB ID : 3anm

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2010-09-03

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:	27.460
Number of residues:	26
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.092	1525.500

% Hydrophobic	% Polar
39.60	60.40
According to VolSite

Ligand :

HET Code:	SYD
Formula:	C12H10NO3P
Molecular weight:	247.186 g/mol
DrugBank ID:	-
Buried Surface Area:	62.82 %
Polar Surface area:	85.89 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	0
Rings:	2
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
16.2976	8.72947	15.2124

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
C4	CB	SER- 185	4.47	0	Hydrophobic	false
C17	CB	SER- 185	3.62	0	Hydrophobic	false
O26	OG	SER- 185	2.67	160.48	H-Bond (Protein Donor)	false
O26	N	SER- 185	3.26	142.07	H-Bond (Protein Donor)	false
O27	N	SER- 185	3.25	155.66	H-Bond (Protein Donor)	false
C5	CB	ASN- 210	3.49	0	Hydrophobic	false
C3	CB	TRP- 211	3.88	0	Hydrophobic	false
C21	CE	MET- 213	4.05	0	Hydrophobic	false
C16	CE	MET- 213	3.56	0	Hydrophobic	false
C21	CB	SER- 221	4.1	0	Hydrophobic	false
O26	OG	SER- 221	3.1	165.35	H-Bond (Protein Donor)	false
O25	ND2	ASN- 226	2.7	175.07	H-Bond (Protein Donor)	false
O25	NZ	LYS- 227	3.32	135.63	H-Bond (Protein Donor)	false
O27	NZ	LYS- 227	3.07	134.72	H-Bond (Protein Donor)	false
O25	NZ	LYS- 227	3.32	0	Ionic (Protein Cationic)	false
O27	NZ	LYS- 227	3.07	0	Ionic (Protein Cationic)	false
C3	CB	SER- 253	3.53	0	Hydrophobic	false
C1	CB	PRO- 273	3.87	0	Hydrophobic	false
O26	O	HOH- 445	2.51	166.68	H-Bond (Protein Donor)	false