scPDB - 4uug entry

Protein Data Bank Entry:

PDB ID : 4uug

Resolution :1.600 Å

Experimental Method : X-ray

Deposition Date : 2014-07-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Branched-chain amino acid aminotransferase, putative
ID:	Q4WH08_ASPFU
AC:	Q4WH08
Organism:	Neosartorya fumigata
Reign:	Eukaryota
TaxID:	330879
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	94 %
B	6 %

Ligand binding site composition:

B-Factor:	14.980
Number of residues:	41
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	5
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.213	850.500

% Hydrophobic	% Polar
52.38	47.62
According to VolSite

Ligand :

HET Code:	PXG
Formula:	C15H14N2O7P
Molecular weight:	365.255 g/mol
DrugBank ID:	-
Buried Surface Area:	71.17 %
Polar Surface area:	167.51 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	2
Rings:	2
Aromatic rings:	2
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
70.7326	-16.2456	16.091

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
O2	NE2	HIS- 53	3.33	151.73	H-Bond (Protein Donor)	false
C11	CB	VAL- 60	4.12	0	Hydrophobic	false
C12	CG1	VAL- 60	3.71	0	Hydrophobic	false
OP1	CZ	ARG- 77	3.3	0	Ionic (Protein Cationic)	false
OP1	NH2	ARG- 77	2.85	140.15	H-Bond (Protein Donor)	false
OP1	NH1	ARG- 77	2.89	139.34	H-Bond (Protein Donor)	false
C2A	CD1	LEU- 186	3.87	0	Hydrophobic	false
C2A	CG	GLU- 212	4.16	0	Hydrophobic	false
C5	CD2	LEU- 234	3.73	0	Hydrophobic	false
OP1	N	ILE- 237	2.83	162.75	H-Bond (Protein Donor)	false
OP3	OG1	THR- 238	2.61	152.25	H-Bond (Protein Donor)	false
OP3	N	THR- 238	2.88	155.15	H-Bond (Protein Donor)	false
C5A	CB	THR- 273	4.38	0	Hydrophobic	false
OP2	N	THR- 274	3.03	148.65	H-Bond (Protein Donor)	false
OP2	OG1	THR- 274	2.62	164.02	H-Bond (Protein Donor)	false
C12	CB	ALA- 275	3.25	0	Hydrophobic	false
OP2	O	HOH- 2113	2.79	156.81	H-Bond (Protein Donor)	false
OP3	O	HOH- 2304	2.67	179.95	H-Bond (Protein Donor)	false