scPDB - 2iuz entry

Protein Data Bank Entry:

PDB ID : 2iuz

Resolution :1.950 Å

Experimental Method : X-ray

Deposition Date : 2006-06-08

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Endochitinase B1
ID:	CHIB1_ASPFM
AC:	Q873X9
Organism:	Neosartorya fumigata
Reign:	Eukaryota
TaxID:	746128
EC Number:	3.2.1.14

Chains:

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

Ligand binding site composition:

B-Factor:	20.112
Number of residues:	26
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.240	644.625

% Hydrophobic	% Polar
45.55	54.45
According to VolSite

Ligand :

HET Code:	D1H
Formula:	C16H18N8O4
Molecular weight:	386.365 g/mol
DrugBank ID:	-
Buried Surface Area:	54.71 %
Polar Surface area:	116.88 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	0
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
73.0461	8.36036	-2.90161

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
CAA	CE2	TRP- 52	3.84	0	Hydrophobic	false
CAC	CZ3	TRP- 52	3.97	0	Hydrophobic	false
CAL	CZ2	TRP- 52	3.74	0	Hydrophobic	false
DuAr	DuAr	TRP- 52	3.56	0	Aromatic Face/Face	false
CAC	CD2	PHE- 76	4.44	0	Hydrophobic	false
CAL	CE2	PHE- 76	4.19	0	Hydrophobic	false
CAD	CZ	PHE- 76	4.34	0	Hydrophobic	false
CAK	CE3	TRP- 137	4.29	0	Hydrophobic	false
CAB	CH2	TRP- 137	3.73	0	Hydrophobic	false
CAD	CE2	TRP- 137	3.86	0	Hydrophobic	false
OAH	N	TRP- 137	2.93	173.54	H-Bond (Protein Donor)	false
DuAr	DuAr	TRP- 137	3.61	0	Aromatic Face/Face	false
CAC	CB	THR- 138	4.11	0	Hydrophobic	false
O2	OG1	THR- 138	3.13	140.18	H-Bond (Protein Donor)	false
CAC	CZ	TYR- 139	3.79	0	Hydrophobic	false
CAD	SD	MET- 243	4.29	0	Hydrophobic	false
CAB	CZ	TYR- 299	3.92	0	Hydrophobic	false
CAL	CZ2	TRP- 384	3.44	0	Hydrophobic	false
CAB	CE2	TRP- 384	4.22	0	Hydrophobic	false
CAD	CZ3	TRP- 384	4.04	0	Hydrophobic	false
DuAr	DuAr	TRP- 384	3.99	0	Aromatic Face/Face	false
O2	O	HOH- 2126	2.74	152.01	H-Bond (Protein Donor)	false