scPDB - 4lxh entry

Protein Data Bank Entry:

PDB ID : 4lxh

Resolution :2.020 Å

Experimental Method : X-ray

Deposition Date : 2013-07-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Alpha/beta hydrolase fold
ID:	A5VAT9_SPHWW
AC:	A5VAT9
Organism:	Sphingomonas wittichii
Reign:	Bacteria
TaxID:	392499
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	46.469
Number of residues:	30
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.655	1083.375

% Hydrophobic	% Polar
58.88	41.12
According to VolSite

Ligand :

HET Code:	C1E
Formula:	C12H8ClO4
Molecular weight:	251.643 g/mol
DrugBank ID:	DB07516
Buried Surface Area:	60.7 %
Polar Surface area:	77.43 Å2

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

Mass center Coordinates

X	Y	Z
-19.2492	19.8742	8.60488

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
OA4	N	GLY- 34	3.05	145.9	H-Bond (Protein Donor)	false
OA1	ND2	ASN- 104	2.54	134.36	H-Bond (Protein Donor)	false
CB6	CB	ALA- 105	4.21	0	Hydrophobic	false
OA4	N	MET- 106	2.91	153.95	H-Bond (Protein Donor)	false
CB2	CE	MET- 106	4.12	0	Hydrophobic	false
CB4	SD	MET- 139	4.16	0	Hydrophobic	false
CLA1	CD1	LEU- 166	3.49	0	Hydrophobic	false
CB2	SD	MET- 197	4.12	0	Hydrophobic	false
CB4	CD1	LEU- 205	3.79	0	Hydrophobic	false
CLA1	CE	MET- 229	3.87	0	Hydrophobic	false
CB5	SD	MET- 229	4.15	0	Hydrophobic	false
CB6	CG	MET- 229	3.9	0	Hydrophobic	false
OA3	NE1	TRP- 256	3.06	133.59	H-Bond (Protein Donor)	false
OA1	NE1	TRP- 256	3.19	135.49	H-Bond (Protein Donor)	false
OA3	O	HOH- 483	3.28	148.33	H-Bond (Protein Donor)	false