scPDB - 2q85 entry

Protein Data Bank Entry:

PDB ID : 2q85

Resolution :2.510 Å

Experimental Method : X-ray

Deposition Date : 2007-06-08

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	UDP-N-acetylenolpyruvoylglucosamine reductase
ID:	MURB_ECOLI
AC:	P08373
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	1.3.1.98

Chains:

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

Ligand binding site composition:

B-Factor:	20.011
Number of residues:	26
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:	FAD
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.053	1140.750

% Hydrophobic	% Polar
41.72	58.28
According to VolSite

Ligand :

HET Code:	973
Formula:	C21H12ClO3
Molecular weight:	347.771 g/mol
DrugBank ID:	DB07296
Buried Surface Area:	53.62 %
Polar Surface area:	49.36 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	0
Rings:	4
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
4.97284	-8.77568	10.6188

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
CL1	CD2	LEU- 218	4.25	0	Hydrophobic	false
C20	CD2	LEU- 218	3.5	0	Hydrophobic	false
C19	CB	SER- 229	4.33	0	Hydrophobic	false
O3	ND2	ASN- 233	3.32	154.56	H-Bond (Protein Donor)	false
C6	CB	PRO- 252	3.64	0	Hydrophobic	false
C6	CE2	TYR- 254	3.25	0	Hydrophobic	false
C2	CD	LYS- 262	3.95	0	Hydrophobic	false
C1	CB	ALA- 264	4.02	0	Hydrophobic	false
C20	CG	GLN- 288	4.17	0	Hydrophobic	false
C21	CD1	LEU- 290	3.45	0	Hydrophobic	false
CL1	CG2	VAL- 291	3.92	0	Hydrophobic	false
C20	CG2	VAL- 291	3.54	0	Hydrophobic	false
CL1	C6	FAD- 402	3.43	0	Hydrophobic	false