scPDB - 4nv7 entry

Protein Data Bank Entry:

PDB ID : 4nv7

Resolution :2.020 Å

Experimental Method : X-ray

Deposition Date : 2013-12-05

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Arylamine N-acetyltransferase
ID:	Q98D42_RHILO
AC:	Q98D42
Organism:	Rhizobium loti
Reign:	Bacteria
TaxID:	266835
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	32.684
Number of residues:	40
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.120	1113.750

% Hydrophobic	% Polar
49.39	50.61
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	54.83 %
Polar Surface area:	426.11 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	18

Mass center Coordinates

X	Y	Z
9.07371	-9.93892	7.22325

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
C6P	CZ2	TRP- 42	3.74	0	Hydrophobic	false
S1P	CZ2	TRP- 42	3.84	0	Hydrophobic	false
S1P	CD2	TYR- 72	3.73	0	Hydrophobic	false
C2P	SG	CYS- 73	3.28	0	Hydrophobic	false
S1P	CB	CYS- 73	3.23	0	Hydrophobic	false
O2A	NE1	TRP- 100	3.09	155.68	H-Bond (Protein Donor)	false
OAP	NE1	TRP- 100	3.31	134.74	H-Bond (Protein Donor)	false
C5B	CZ2	TRP- 100	3.71	0	Hydrophobic	false
C2P	CB	HIS- 112	4.47	0	Hydrophobic	false
N4P	O	PHE- 130	2.85	147.3	H-Bond (Ligand Donor)	false
O9P	N	GLY- 132	2.71	171.05	H-Bond (Protein Donor)	false
N6A	OE2	GLU- 152	2.95	145.04	H-Bond (Ligand Donor)	false
C1B	CG2	ILE- 169	4.41	0	Hydrophobic	false
C2P	CD1	LEU- 196	4.35	0	Hydrophobic	false
C2P	CZ	PHE- 204	3.81	0	Hydrophobic	false
CDP	CG2	ILE- 209	3.85	0	Hydrophobic	false
CEP	CB	ALA- 211	4.24	0	Hydrophobic	false
CCP	CB	ALA- 220	4.41	0	Hydrophobic	false
CEP	CB	ALA- 220	4.27	0	Hydrophobic	false
O1A	CZ	ARG- 222	2.99	0	Ionic (Protein Cationic)	false
CCP	CB	ARG- 222	4.12	0	Hydrophobic	false
O5A	NE2	HIS- 229	3.09	156.7	H-Bond (Protein Donor)	false
DuAr	DuAr	HIS- 229	3.65	0	Aromatic Face/Face	false