scPDB - 3dlp entry

Protein Data Bank Entry:

PDB ID : 3dlp

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2008-06-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	4-chlorobenzoyl CoA ligase
ID:	Q8GN86_9BURK
AC:	Q8GN86
Organism:	Alcaligenes sp. AL3007
Reign:	Bacteria
TaxID:	206162
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	49.244
Number of residues:	19
Including
Standard Amino Acids:	19
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.257	303.750

% Hydrophobic	% Polar
64.44	35.56
According to VolSite

Ligand :

HET Code:	174
Formula:	C7H4ClO2
Molecular weight:	155.558 g/mol
DrugBank ID:	DB03728
Buried Surface Area:	64.67 %
Polar Surface area:	40.12 Å2

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

Mass center Coordinates

X	Y	Z
-9.6952	-47.8702	-9.0613

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
CL4	CZ	PHE- 184	3.56	0	Hydrophobic	false
O1	NE2	HIS- 207	2.9	136.36	H-Bond (Protein Donor)	false
C2	CG2	VAL- 208	3.84	0	Hydrophobic	false
C4	CG2	VAL- 209	3.52	0	Hydrophobic	false
C6	CB	ALA- 280	4.2	0	Hydrophobic	false
C5	CG2	ILE- 303	3.69	0	Hydrophobic	false
CL4	CG	MET- 310	3.85	0	Hydrophobic	false
C3	SD	MET- 310	4.01	0	Hydrophobic	false
CL4	CB	ASN- 311	3.78	0	Hydrophobic	false