scPDB - 3cw9 entry

Protein Data Bank Entry:

PDB ID : 3cw9

Resolution :2.000 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
B	100 %

Ligand binding site composition:

B-Factor:	15.295
Number of residues:	54
Including
Standard Amino Acids:	49
Non Standard Amino Acids:	2
Water Molecules:	3
Cofactors:	AMP
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.588	901.125

% Hydrophobic	% Polar
48.31	51.69
According to VolSite

Ligand :

HET Code:	01A
Formula:	C29H37ClN7O17P3S
Molecular weight:	916.080 g/mol
DrugBank ID:	-
Buried Surface Area:	61.31 %
Polar Surface area:	429.68 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	4
Aromatic rings:	3
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	22

Mass center Coordinates

X	Y	Z
14.3672	-27.4897	71.1833

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
O1A	NH1	ARG- 87	2.69	141.27	H-Bond (Protein Donor)	false
O1A	NH2	ARG- 87	2.71	140.09	H-Bond (Protein Donor)	false
O1A	CZ	ARG- 87	3.11	0	Ionic (Protein Cationic)	false
CL4A	CZ	PHE- 184	3.68	0	Hydrophobic	false
C6P	CG	PRO- 204	4.13	0	Hydrophobic	false
C2P	CB	HIS- 207	3.29	0	Hydrophobic	false
S1P	CG2	VAL- 208	4.14	0	Hydrophobic	false
C2	CG2	VAL- 208	3.6	0	Hydrophobic	false
S1P	CG2	VAL- 209	4.09	0	Hydrophobic	false
C5	CG2	VAL- 209	3.63	0	Hydrophobic	false
CDP	CD2	PHE- 231	4.46	0	Hydrophobic	false
C6P	CG2	THR- 251	4.18	0	Hydrophobic	false
CEP	CG2	THR- 253	3.76	0	Hydrophobic	false
C5	CB	ALA- 280	3.61	0	Hydrophobic	false
C5	CG2	ILE- 303	4.17	0	Hydrophobic	false
CL4A	CG2	ILE- 303	3.63	0	Hydrophobic	false
C3	SD	MET- 310	3.88	0	Hydrophobic	false
CL4A	CG	MET- 310	3.89	0	Hydrophobic	false
CL4A	CB	ASN- 311	3.86	0	Hydrophobic	false
N6A	O	SER- 407	2.93	163.51	H-Bond (Ligand Donor)	false
N1A	OG	SER- 407	2.79	167.43	H-Bond (Protein Donor)	false
OAP	O	GLY- 408	3.34	160.76	H-Bond (Ligand Donor)	false
N8P	O	GLY- 408	3	150.31	H-Bond (Ligand Donor)	false
N4P	O	GLY- 409	3	161.11	H-Bond (Ligand Donor)	false
C6P	CG	GLU- 410	4.15	0	Hydrophobic	false
C1A'	CH2	TRP- 440	4.21	0	Hydrophobic	false
CCP	CZ3	TRP- 440	4.32	0	Hydrophobic	false
DuAr	DuAr	TRP- 440	3.88	0	Aromatic Face/Face	false
C2A'	CB	PHE- 473	4.23	0	Hydrophobic	false
O7A	CZ	ARG- 475	3.69	0	Ionic (Protein Cationic)	false
O8A	CZ	ARG- 475	3.59	0	Ionic (Protein Cationic)	false
O7A	NH2	ARG- 475	2.75	162.47	H-Bond (Protein Donor)	false
O8A	NH1	ARG- 475	2.79	170.91	H-Bond (Protein Donor)	false
N3A	NZ	LYS- 477	2.94	163.69	H-Bond (Protein Donor)	false
O2A	MG	MG- 1002	2.34	0	Metal Acceptor	false
O5P	O	HOH- 2013	2.86	179.96	H-Bond (Protein Donor)	false
O2	O	HOH- 2035	3.35	171.16	H-Bond (Ligand Donor)	false