scPDB - 3cw8 entry

Protein Data Bank Entry:

PDB ID : 3cw8

Resolution :2.250 Å

Experimental Method : X-ray

Deposition Date : 2008-04-21

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:	57.068
Number of residues:	38
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.864	992.250

% Hydrophobic	% Polar
41.16	58.84
According to VolSite

Ligand :

HET Code:	00A
Formula:	C17H16ClN5O8P
Molecular weight:	484.764 g/mol
DrugBank ID:	-
Buried Surface Area:	65.89 %
Polar Surface area:	204.77 Å2

Number of
H-Bond Acceptors:	12
H-Bond Donors:	3
Rings:	4
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
8.66125	49.5349	-12.1101

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
O1P	OG1	THR- 161	2.89	147.19	H-Bond (Protein Donor)	false
CL4A	CZ	PHE- 184	4.06	0	Hydrophobic	false
O3P	NE2	HIS- 207	2.75	145.26	H-Bond (Protein Donor)	false
C3C	CG2	VAL- 208	3.66	0	Hydrophobic	false
CL4A	CG2	VAL- 209	4.12	0	Hydrophobic	false
C4C	CG2	VAL- 209	3.52	0	Hydrophobic	false
C5C	CB	ALA- 280	3.82	0	Hydrophobic	false
N7	N	GLY- 281	3	151.92	H-Bond (Protein Donor)	false
N6	OD1	ASN- 302	3	142.18	H-Bond (Ligand Donor)	false
CL4A	CG2	ILE- 303	3.85	0	Hydrophobic	false
C5C	CG2	ILE- 303	4.17	0	Hydrophobic	false
N6	O	ILE- 303	2.77	158.89	H-Bond (Ligand Donor)	false
C2'	CE1	TYR- 304	3.77	0	Hydrophobic	false
N7	N	GLY- 305	3.36	159.4	H-Bond (Protein Donor)	false
C3'	CG2	THR- 306	4.27	0	Hydrophobic	false
O1P	OG1	THR- 307	2.9	162.53	H-Bond (Protein Donor)	false
C3C	SD	MET- 310	4.18	0	Hydrophobic	false
CL4A	CG	MET- 310	3.76	0	Hydrophobic	false
CL4A	CB	ASN- 311	3.91	0	Hydrophobic	false
O2'	OD2	ASP- 385	2.5	146.89	H-Bond (Ligand Donor)	false
O2'	NH1	ARG- 400	3.13	135.8	H-Bond (Protein Donor)	false
N1	O	HOH- 1119	3.13	179.99	H-Bond (Protein Donor)	false