scPDB - 2imf entry

Protein Data Bank Entry:

PDB ID : 2imf

Resolution :1.300 Å

Experimental Method : X-ray

Deposition Date : 2006-10-04

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	2-hydroxychromene-2-carboxylate isomerase
ID:	NAHD_PSEPU
AC:	Q51948
Organism:	Pseudomonas putida
Reign:	Bacteria
TaxID:	303
EC Number:	5.99.1.4

Chains:

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

Ligand binding site composition:

B-Factor:	17.672
Number of residues:	19
Including
Standard Amino Acids:	19
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.822	685.125

% Hydrophobic	% Polar
60.10	39.90
According to VolSite

Ligand :

HET Code:	TOM
Formula:	C11H9O4
Molecular weight:	205.187 g/mol
DrugBank ID:	DB08637
Buried Surface Area:	61.55 %
Polar Surface area:	66.43 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	0
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
26.3579	36.3625	29.0323

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
C8	CD1	LEU- 10	4.37	0	Hydrophobic	false
C11	CD1	LEU- 10	3.64	0	Hydrophobic	false
C4	CG	PRO- 12	3.67	0	Hydrophobic	false
C8	CD2	LEU- 39	4.08	0	Hydrophobic	false
O11	NZ	LYS- 43	2.56	170.11	H-Bond (Protein Donor)	false
O11	NZ	LYS- 43	2.56	0	Ionic (Protein Cationic)	false
O10	NZ	LYS- 43	3.89	0	Ionic (Protein Cationic)	false
O8	N	ARG- 54	3.26	138.42	H-Bond (Protein Donor)	false
C4	CD1	LEU- 60	3.74	0	Hydrophobic	false
C5	CD1	LEU- 63	4.09	0	Hydrophobic	false
C5	CD1	LEU- 67	4.36	0	Hydrophobic	false
C11	CE1	TYR- 84	3.29	0	Hydrophobic	false
C11	CZ2	TRP- 114	4.45	0	Hydrophobic	false