scPDB - 1ha3 entry

Protein Data Bank Entry:

PDB ID : 1ha3

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2001-03-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Elongation factor Tu-A
ID:	EFTU1_THET8
AC:	Q5SHN6
Organism:	Thermus thermophilus
Reign:	Bacteria
TaxID:	300852
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	13 %
B	87 %

Ligand binding site composition:

B-Factor:	26.566
Number of residues:	47
Including
Standard Amino Acids:	45
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.243	1390.500

% Hydrophobic	% Polar
41.99	58.01
According to VolSite

Ligand :

HET Code:	MAU
Formula:	C44H61N2O12
Molecular weight:	809.961 g/mol
DrugBank ID:	DB04124
Buried Surface Area:	58.08 %
Polar Surface area:	218.37 Å2

Number of
H-Bond Acceptors:	12
H-Bond Donors:	6
Rings:	3
Aromatic rings:	0
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	17

Mass center Coordinates

X	Y	Z
36.4109	-7.76329	-6.44428

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
C47	CB	ALA- 97	3.87	0	Hydrophobic	false
C40	CG	GLU- 118	4.38	0	Hydrophobic	false
C40	CD1	LEU- 121	4.21	0	Hydrophobic	false
C42	CD2	LEU- 121	4.47	0	Hydrophobic	false
C39	CD1	LEU- 122	3.95	0	Hydrophobic	false
O16	NH2	ARG- 124	2.84	149.98	H-Bond (Protein Donor)	false
O16	NE	ARG- 124	3.48	128.87	H-Bond (Protein Donor)	false
C42	CB	ARG- 124	3.89	0	Hydrophobic	false
C42	CG	GLN- 125	4.29	0	Hydrophobic	false
C39	CB	GLN- 125	3.7	0	Hydrophobic	false
N26	O	GLN- 125	2.75	157.95	H-Bond (Ligand Donor)	false
C47	CB	VAL- 126	4.02	0	Hydrophobic	false
C39	CG1	VAL- 126	3.73	0	Hydrophobic	false
O4	OH	TYR- 161	2.57	154.67	H-Bond (Protein Donor)	false
O16	OE1	GLU- 162	2.73	155.07	H-Bond (Ligand Donor)	false
C16	CG	GLU- 162	3.81	0	Hydrophobic	false
C43	CE2	TYR- 321	3.62	0	Hydrophobic	false
C14	CG	GLU- 327	4.32	0	Hydrophobic	false
C45	CD	ARG- 385	4.08	0	Hydrophobic	false
C30	CB	ARG- 385	4.35	0	Hydrophobic	false
O29	O	PHE- 386	3.38	125.6	H-Bond (Ligand Donor)	false
C33	CB	ALA- 387	3.95	0	Hydrophobic	false
O31	O	HOH- 2298	2.96	159.49	H-Bond (Ligand Donor)	false