scPDB - 4lja entry

Protein Data Bank Entry:

PDB ID : 4lja

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2013-07-04

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Chaperone protein ClpB
ID:	CLPB_THET8
AC:	Q9RA63
Organism:	Thermus thermophilus
Reign:	Bacteria
TaxID:	300852
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	34.054
Number of residues:	35
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.039	354.375

% Hydrophobic	% Polar
42.86	57.14
According to VolSite

Ligand :

HET Code:	ACP
Formula:	C11H14N5O12P3
Molecular weight:	501.176 g/mol
DrugBank ID:	DB03909
Buried Surface Area:	59.16 %
Polar Surface area:	310.64 Å2

Number of
H-Bond Acceptors:	16
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
-7.04881	31.411	-6.92155

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
N6	O	VAL- 561	2.74	145.01	H-Bond (Ligand Donor)	false
N1	N	VAL- 561	2.87	172.21	H-Bond (Protein Donor)	false
O3G	OG1	THR- 597	2.7	168.59	H-Bond (Protein Donor)	false
O2B	N	GLY- 598	2.86	171.3	H-Bond (Protein Donor)	false
N6	O	VAL- 599	3.08	155.66	H-Bond (Ligand Donor)	false
O1B	N	THR- 602	3.14	138.78	H-Bond (Protein Donor)	false
O2A	N	GLU- 603	2.89	170.58	H-Bond (Protein Donor)	false
C2'	CB	GLU- 603	4.25	0	Hydrophobic	false
C1'	CG2	ILE- 765	4.31	0	Hydrophobic	false
C1'	CB	ALA- 805	4.38	0	Hydrophobic	false
O2G	CZ	ARG- 806	3.75	0	Ionic (Protein Cationic)	false
C3B	CD	ARG- 806	3.87	0	Hydrophobic	false
C5'	CG	ARG- 806	3.85	0	Hydrophobic	false
O1G	MG	MG- 902	1.97	0	Metal Acceptor	false
O1B	MG	MG- 902	2.04	0	Metal Acceptor	false
O2B	O	HOH- 1006	2.83	179.99	H-Bond (Protein Donor)	false