scPDB - 3zo7 entry

Protein Data Bank Entry:

PDB ID : 3zo7

Resolution :2.220 Å

Experimental Method : X-ray

Deposition Date : 2013-02-20

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Muconolactone Delta-isomerase
ID:	Q8G9L0_RHOOP
AC:	Q8G9L0
Organism:	Rhodococcus opacus
Reign:	Bacteria
TaxID:	37919
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
H	14 %
J	86 %

Ligand binding site composition:

B-Factor:	33.428
Number of residues:	26
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	CL

Cavity properties

Ligandability	Volume (Å3)
0.878	394.875

% Hydrophobic	% Polar
68.38	31.62
According to VolSite

Ligand :

HET Code:	K6H
Formula:	C6H4ClO4
Molecular weight:	175.547 g/mol
DrugBank ID:	-
Buried Surface Area:	69.48 %
Polar Surface area:	66.43 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	0
Rings:	1
Aromatic rings:	0
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
41.6351	45.8944	37.7455

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
CLAD	CB	MET- 7	4.36	0	Hydrophobic	false
CLAD	CG2	VAL- 9	3.56	0	Hydrophobic	false
CAK	CB	ALA- 27	4.07	0	Hydrophobic	false
OAC	CZ	ARG- 45	3.87	0	Ionic (Protein Cationic)	false
OAC	NH1	ARG- 45	3.02	152.08	H-Bond (Protein Donor)	false
OAA	ND2	ASN- 52	2.9	166.34	H-Bond (Protein Donor)	false
CLAD	CD2	PHE- 73	4.34	0	Hydrophobic	false
CAK	CD2	PHE- 73	3.42	0	Hydrophobic	false
CLAD	CD2	LEU- 77	3.88	0	Hydrophobic	false
OAA	NE2	HIS- 87	2.91	153.17	H-Bond (Protein Donor)	false
OAC	NE2	HIS- 87	3.48	135.77	H-Bond (Protein Donor)	false