scPDB - 4jwp entry

Protein Data Bank Entry:

PDB ID : 4jwp

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2013-03-27

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	GCN5-related N-acetyltransferase
ID:	Q2YRK4_BRUA2
AC:	Q2YRK4
Organism:	Brucella abortus
Reign:	Bacteria
TaxID:	359391
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	97 %
B	3 %

Ligand binding site composition:

B-Factor:	18.407
Number of residues:	40
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.980	1093.500

% Hydrophobic	% Polar
34.26	65.74
According to VolSite

Ligand :

HET Code:	ACO
Formula:	C23H34N7O17P3S
Molecular weight:	805.539 g/mol
DrugBank ID:	-
Buried Surface Area:	51.98 %
Polar Surface area:	429.68 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	20

Mass center Coordinates

X	Y	Z
32.4049	32.5067	10.846

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
C6P	CB	ALA- 29	3.61	0	Hydrophobic	false
C2P	CB	ALA- 29	3.87	0	Hydrophobic	false
CH3	CD1	LEU- 85	3.91	0	Hydrophobic	false
CDP	CG2	VAL- 87	3.9	0	Hydrophobic	false
N4P	O	VAL- 87	2.85	164.17	H-Bond (Ligand Donor)	false
C6P	CD2	TYR- 88	4.2	0	Hydrophobic	false
CDP	CG2	VAL- 89	4.21	0	Hydrophobic	false
CAP	CB	VAL- 89	4.36	0	Hydrophobic	false
O9P	N	VAL- 89	2.81	171.23	H-Bond (Protein Donor)	false
CAP	CD	ARG- 94	3.85	0	Hydrophobic	false
O4A	N	GLY- 95	2.8	157.51	H-Bond (Protein Donor)	false
O1A	N	GLY- 97	2.73	164.05	H-Bond (Protein Donor)	false
O5A	N	GLY- 99	2.8	158.3	H-Bond (Protein Donor)	false
O2A	N	ARG- 100	2.99	152.26	H-Bond (Protein Donor)	false
CH3	CB	ALA- 120	4.01	0	Hydrophobic	false
S1P	CG1	ILE- 122	3.69	0	Hydrophobic	false
CH3	CG1	ILE- 122	4.31	0	Hydrophobic	false
O5P	ND2	ASN- 126	2.95	152.97	H-Bond (Protein Donor)	false
CCP	CB	ALA- 128	4.45	0	Hydrophobic	false
CEP	CB	ALA- 128	4.01	0	Hydrophobic	false
CEP	CB	SER- 129	4.15	0	Hydrophobic	false
S1P	CB	SER- 129	3.96	0	Hydrophobic	false
C1B	CB	ALA- 131	3.91	0	Hydrophobic	false
C4B	CB	ALA- 131	3.77	0	Hydrophobic	false
CCP	CD2	LEU- 132	4.23	0	Hydrophobic	false
CDP	CD2	LEU- 132	4.02	0	Hydrophobic	false
C5B	CB	LEU- 132	3.96	0	Hydrophobic	false
O5A	O	HOH- 305	2.51	147.89	H-Bond (Protein Donor)	false