scPDB - 4i3p entry

Protein Data Bank Entry:

PDB ID : 4i3p

Resolution :1.960 Å

Experimental Method : X-ray

Deposition Date : 2012-11-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	3-hydroxyanthranilate 3,4-dioxygenase
ID:	3HAO_CUPMC
AC:	Q1LCS4
Organism:	Cupriavidus metallidurans
Reign:	Bacteria
TaxID:	266264
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	34.156
Number of residues:	26
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	FE2

Cavity properties

Ligandability	Volume (Å3)
0.921	1177.875

% Hydrophobic	% Polar
36.96	63.04
According to VolSite

Ligand :

HET Code:	1CW
Formula:	C7H6NO3
Molecular weight:	152.127 g/mol
DrugBank ID:	-
Buried Surface Area:	62.65 %
Polar Surface area:	86.38 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
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
-8.94555	-24.7686	5.83

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
N	ND1	HIS- 51	3.41	144.59	H-Bond (Ligand Donor)	false
C6	CG	PRO- 97	3.63	0	Hydrophobic	false
O1	NE	ARG- 99	3.36	132.16	H-Bond (Protein Donor)	false
O1	NH2	ARG- 99	2.71	169.04	H-Bond (Protein Donor)	false
O1	CZ	ARG- 99	3.47	0	Ionic (Protein Cationic)	false
C3	CG1	VAL- 108	3.53	0	Hydrophobic	false
DuAr	FE	FE2- 201	3.49	128.11	Pi/Cation	false