scPDB - 2jbs entry

Protein Data Bank Entry:

PDB ID : 2jbs

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2006-12-11

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	p-hydroxyphenylacetate 3-hydroxylase, oxygenase component
ID:	HPAH_ACIBA
AC:	Q6Q272
Organism:	Acinetobacter baumannii
Reign:	Bacteria
TaxID:	470
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
B	26 %
C	74 %

Ligand binding site composition:

B-Factor:	83.914
Number of residues:	38
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.980	864.000

% Hydrophobic	% Polar
51.17	48.83
According to VolSite

Ligand :

HET Code:	FMN
Formula:	C17H19N4O9P
Molecular weight:	454.328 g/mol
DrugBank ID:	DB03247
Buried Surface Area:	68.91 %
Polar Surface area:	217.05 Å2

Number of
H-Bond Acceptors:	12
H-Bond Donors:	4
Rings:	3
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
12.7577	58.4038	53.4681

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
C7M	CZ2	TRP- 112	3.51	0	Hydrophobic	false
C8	CZ2	TRP- 112	3.98	0	Hydrophobic	false
N3	OG	SER- 146	3.19	149.01	H-Bond (Ligand Donor)	false
N3	O	SER- 146	3.41	124.1	H-Bond (Ligand Donor)	false
O2	N	ILE- 148	3.06	164.17	H-Bond (Protein Donor)	false
C8	CE3	TRP- 169	3.77	0	Hydrophobic	false
C1'	CB	TRP- 169	3.66	0	Hydrophobic	false
O4	OG	SER- 171	3.4	126.35	H-Bond (Protein Donor)	false
O4	N	SER- 171	2.59	149.65	H-Bond (Protein Donor)	false
N5	OG	SER- 171	2.95	162.3	H-Bond (Protein Donor)	false
C7M	CD1	ILE- 215	4.06	0	Hydrophobic	false
O3P	CZ	ARG- 292	3.9	0	Ionic (Protein Cationic)	false
O3P	NH2	ARG- 292	3.3	156.82	H-Bond (Protein Donor)	false
C5'	CB	ALA- 295	3.89	0	Hydrophobic	false
O2'	OH	TYR- 296	3.12	133.79	H-Bond (Protein Donor)	false
C3'	CE1	TYR- 296	4.37	0	Hydrophobic	false
C4'	CB	ALA- 374	4.34	0	Hydrophobic	false
C8M	CB	ALA- 374	3.84	0	Hydrophobic	false
O1P	N	THR- 375	3.2	155	H-Bond (Protein Donor)	false
O1P	OG1	THR- 375	3.45	175.41	H-Bond (Protein Donor)	false
C7M	CG	MET- 392	3.74	0	Hydrophobic	false
C8M	SD	MET- 392	3.85	0	Hydrophobic	false
C8M	CB	HIS- 396	3.91	0	Hydrophobic	false
O4'	N	ALA- 397	3.16	124.61	H-Bond (Protein Donor)	false
C3'	CB	ALA- 397	3.79	0	Hydrophobic	false