scPDB - 3baz entry

Protein Data Bank Entry:

PDB ID : 3baz

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2007-11-09

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Hydroxyphenylpyruvate reductase
ID:	HPPR_PLESU
AC:	Q65CJ7
Organism:	Plectranthus scutellarioides
Reign:	Eukaryota
TaxID:	4142
EC Number:	1.1.1.237

Chains:

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

Ligand binding site composition:

B-Factor:	26.855
Number of residues:	52
Including
Standard Amino Acids:	47
Non Standard Amino Acids:	0
Water Molecules:	5
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.321	597.375

% Hydrophobic	% Polar
39.55	60.45
According to VolSite

Ligand :

HET Code:	NAP
Formula:	C21H25N7O17P3
Molecular weight:	740.381 g/mol
DrugBank ID:	DB03461
Buried Surface Area:	60.96 %
Polar Surface area:	405.54 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	5
Rings:	5
Aromatic rings:	3
Anionic atoms:	4
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
38.6903	16.358	-13.2177

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
C5N	CG1	VAL- 76	3.49	0	Hydrophobic	false
C3D	CG1	VAL- 76	3.99	0	Hydrophobic	false
C5N	CD1	LEU- 100	4.01	0	Hydrophobic	false
C4N	CG2	VAL- 104	3.49	0	Hydrophobic	false
O2A	CZ	ARG- 154	3.26	0	Ionic (Protein Cationic)	false
O1N	CZ	ARG- 154	3.55	0	Ionic (Protein Cationic)	false
O2A	N	ARG- 154	3.08	173.9	H-Bond (Protein Donor)	false
O3	NH2	ARG- 154	3.11	122.8	H-Bond (Protein Donor)	false
O1N	NH2	ARG- 154	3.19	143.35	H-Bond (Protein Donor)	false
O1N	NE	ARG- 154	3.08	148.27	H-Bond (Protein Donor)	false
O2N	N	ILE- 155	2.92	166.2	H-Bond (Protein Donor)	false
C5D	CD1	ILE- 155	4.09	0	Hydrophobic	false
C5N	CD1	ILE- 155	3.91	0	Hydrophobic	false
O2B	OG	SER- 174	2.72	154.08	H-Bond (Protein Donor)	false
O2X	OG	SER- 174	3.36	136.15	H-Bond (Protein Donor)	false
O1X	NH2	ARG- 175	3.07	147.63	H-Bond (Protein Donor)	false
O3X	NE	ARG- 175	2.84	175.79	H-Bond (Protein Donor)	false
O3X	N	ARG- 175	2.51	160.02	H-Bond (Protein Donor)	false
O1X	CZ	ARG- 175	3.87	0	Ionic (Protein Cationic)	false
O3X	CZ	ARG- 175	3.67	0	Ionic (Protein Cationic)	false
O2X	OG	SER- 176	3.05	165.63	H-Bond (Protein Donor)	false
O2X	N	SER- 176	3.24	150.46	H-Bond (Protein Donor)	false
C1B	CB	CYS- 203	4.11	0	Hydrophobic	false
C5B	CG	PRO- 204	4.03	0	Hydrophobic	false
N7N	O	ILE- 230	3.03	164.5	H-Bond (Ligand Donor)	false
N7N	OD2	ASP- 256	2.85	174.7	H-Bond (Ligand Donor)	false
O2N	O	HOH- 511	2.94	179.96	H-Bond (Protein Donor)	false
O2D	O	HOH- 513	2.97	171.98	H-Bond (Protein Donor)	false
O1N	O	HOH- 611	2.93	179.96	H-Bond (Protein Donor)	false
O7N	O	HOH- 618	3.45	130.64	H-Bond (Protein Donor)	false