scPDB - 4kvz entry

Protein Data Bank Entry:

PDB ID : 4kvz

Resolution :1.750 Å

Experimental Method : X-ray

Deposition Date : 2013-05-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	PtnL protein
ID:	D3VMM1_BACAM
AC:	D3VMM1
Organism:	Bacillus amyloliquefaciens
Reign:	Bacteria
TaxID:	1390
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	19.744
Number of residues:	36
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.319	1282.500

% Hydrophobic	% Polar
44.74	55.26
According to VolSite

Ligand :

HET Code:	SAH
Formula:	C14H20N6O5S
Molecular weight:	384.411 g/mol
DrugBank ID:	DB01752
Buried Surface Area:	64.33 %
Polar Surface area:	212.38 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
52.9918	28.1675	45.1375

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
C3'	CD1	PHE- 21	3.8	0	Hydrophobic	false
C2'	CB	PHE- 21	3.83	0	Hydrophobic	false
SD	CE1	PHE- 21	3.35	0	Hydrophobic	false
OXT	NH1	ARG- 42	3.34	148.41	H-Bond (Protein Donor)	false
N	O	GLY- 68	2.75	144.73	H-Bond (Ligand Donor)	false
O3'	OD1	ASP- 91	3.28	126.49	H-Bond (Ligand Donor)	false
O3'	OD2	ASP- 91	2.69	168.31	H-Bond (Ligand Donor)	false
O2'	OD1	ASP- 91	2.62	156.22	H-Bond (Ligand Donor)	false
N3	N	SER- 92	3.23	147.45	H-Bond (Protein Donor)	false
N6	OD1	ASN- 113	2.87	169.57	H-Bond (Ligand Donor)	false
N1	N	ALA- 114	2.86	160.01	H-Bond (Protein Donor)	false
N	O	HIS- 131	2.81	163.76	H-Bond (Ligand Donor)	false
CB	CB	CYS- 133	4.46	0	Hydrophobic	false
C5'	CB	CYS- 133	3.81	0	Hydrophobic	false
C5'	CD1	LEU- 136	3.6	0	Hydrophobic	false