scPDB - 1eq2 entry

Protein Data Bank Entry:

PDB ID : 1eq2

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2000-03-31

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	ADP-L-glycero-D-manno-heptose-6-epimerase
ID:	HLDD_ECOLI
AC:	P67910
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	32.892
Number of residues:	39
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.135	1238.625

% Hydrophobic	% Polar
43.60	56.40
According to VolSite

Ligand :

HET Code:	ADQ
Formula:	C16H23N5O15P2
Molecular weight:	587.326 g/mol
DrugBank ID:	DB01774
Buried Surface Area:	56.84 %
Polar Surface area:	337.03 Å2

Number of
H-Bond Acceptors:	19
H-Bond Donors:	7
Rings:	4
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
53.8511	79.2976	56.9883

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	ALA- 117	4.44	0	Hydrophobic	false
C6'	CB	ALA- 117	4.25	0	Hydrophobic	false
O2B	ND2	ASN- 169	3.26	169.58	H-Bond (Protein Donor)	false
O3D	O	SER- 180	3.1	156.34	H-Bond (Ligand Donor)	false
C2D	CG2	VAL- 184	4.2	0	Hydrophobic	false
C1D	CZ	PHE- 201	4.1	0	Hydrophobic	false
N1	N	PHE- 201	3.16	171.74	H-Bond (Protein Donor)	false
DuAr	DuAr	PHE- 201	3.52	0	Aromatic Face/Face	false
N6	OG	SER- 204	2.99	162.54	H-Bond (Ligand Donor)	false
O2B	NH1	ARG- 209	2.93	140.59	H-Bond (Protein Donor)	false
O3B	NH1	ARG- 209	2.94	141.45	H-Bond (Protein Donor)	false
O1A	NH2	ARG- 209	2.68	160.13	H-Bond (Protein Donor)	false
O2B	CZ	ARG- 209	3.78	0	Ionic (Protein Cationic)	false
O1A	CZ	ARG- 209	3.69	0	Ionic (Protein Cationic)	false
C5D	CD1	LEU- 268	3.66	0	Hydrophobic	false
C5D	CE1	TYR- 272	4.41	0	Hydrophobic	false
N7	OH	TYR- 272	2.93	160.71	H-Bond (Protein Donor)	false
N6	OH	TYR- 272	3.33	151.48	H-Bond (Ligand Donor)	false
O2'	NE2	GLN- 273	3.27	131.75	H-Bond (Protein Donor)	false
O3'	NE2	GLN- 273	3.15	141.05	H-Bond (Protein Donor)	false
C6'	C4N	NAP- 2405	4.13	0	Hydrophobic	false