scPDB - 3cui entry

Protein Data Bank Entry:

PDB ID : 3cui

Resolution :1.500 Å

Experimental Method : X-ray

Deposition Date : 2008-04-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Exoglucanase/xylanase
ID:	GUX_CELFI
AC:	P07986
Organism:	Cellulomonas fimi
Reign:	Bacteria
TaxID:	1708
EC Number:	3.2.1.91

Chains:

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

Ligand binding site composition:

B-Factor:	14.267
Number of residues:	31
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	5
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.075	394.875

% Hydrophobic	% Polar
41.88	58.12
According to VolSite

Ligand :

HET Code:	X4S
Formula:	C20H34O14S3
Molecular weight:	594.671 g/mol
DrugBank ID:	-
Buried Surface Area:	42.33 %
Polar Surface area:	315.12 Å2

Number of
H-Bond Acceptors:	17
H-Bond Donors:	10
Rings:	4
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
15.6769	63.4112	35.4639

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
C22	CG	GLU- 43	4.15	0	Hydrophobic	false
O22	OE2	GLU- 43	2.71	154.2	H-Bond (Ligand Donor)	false
C51	CB	ASN- 44	4.14	0	Hydrophobic	false
O32	ND2	ASN- 44	2.78	168.84	H-Bond (Protein Donor)	false
C33	CZ2	TRP- 84	3.77	0	Hydrophobic	false
O23	OE2	GLU- 127	2.78	167.05	H-Bond (Ligand Donor)	false
S13	CD1	TYR- 171	3.39	0	Hydrophobic	false
C44	CE1	TYR- 171	4.49	0	Hydrophobic	false
C54	CD2	TYR- 171	4.18	0	Hydrophobic	false
C14	CE2	TYR- 171	3.91	0	Hydrophobic	false
C34	CZ	TYR- 171	3.86	0	Hydrophobic	false
C54	CB	HIS- 205	4.27	0	Hydrophobic	false
O22	NE1	TRP- 273	3	154.96	H-Bond (Protein Donor)	false
S43	CE2	TRP- 273	4	0	Hydrophobic	false
S43	CD2	TRP- 281	4.49	0	Hydrophobic	false
C43	CE3	TRP- 281	3.72	0	Hydrophobic	false
C23	CZ3	TRP- 281	4.43	0	Hydrophobic	false
C53	CZ2	TRP- 281	3.5	0	Hydrophobic	false
C13	CH2	TRP- 281	4.26	0	Hydrophobic	false
C12	CB	TRP- 281	4.04	0	Hydrophobic	false
C44	CH2	TRP- 281	3.7	0	Hydrophobic	false
C14	CZ	PHE- 286	4.27	0	Hydrophobic	false
O54	O	HOH- 558	2.78	179.95	H-Bond (Protein Donor)	false