scPDB - 2g0b entry

Protein Data Bank Entry:

PDB ID : 2g0b

Resolution :3.000 Å

Experimental Method : X-ray

Deposition Date : 2006-02-11

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Long-chain N-acyl amino acid synthase
ID:	Q8KNZ7_9BACT
AC:	Q8KNZ7
Organism:	uncultured bacterium CSLC2
Reign:	Bacteria
TaxID:	1091571
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
E	97 %
F	3 %

Ligand binding site composition:

B-Factor:	40.370
Number of residues:	39
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.575	651.375

% Hydrophobic	% Polar
66.84	33.16
According to VolSite

Ligand :

HET Code:	NLT
Formula:	C21H32NO4
Molecular weight:	362.483 g/mol
DrugBank ID:	DB08275
Buried Surface Area:	72.52 %
Polar Surface area:	89.46 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	1
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	14

Mass center Coordinates

X	Y	Z
41.6765	97.054	29.8917

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
O2	OH	TYR- 27	2.83	164.73	H-Bond (Protein Donor)	false
C5	CD1	ILE- 62	3.85	0	Hydrophobic	false
C7	CG1	VAL- 95	3.69	0	Hydrophobic	false
O	N	GLN- 97	3.31	156.71	H-Bond (Protein Donor)	false
OL	N	PHE- 98	3.25	141.71	H-Bond (Protein Donor)	false
C4	CB	PHE- 98	3.78	0	Hydrophobic	false
C11	CE2	PHE- 116	3.93	0	Hydrophobic	false
C6	CE2	PHE- 122	3.85	0	Hydrophobic	false
C11	CB	PHE- 122	4.33	0	Hydrophobic	false
C8	CD2	PHE- 122	3.69	0	Hydrophobic	false
C9	CG1	VAL- 125	4.16	0	Hydrophobic	false
C11	CB	LEU- 126	4.41	0	Hydrophobic	false
C10	CD2	LEU- 137	4.21	0	Hydrophobic	false
C6	CD1	ILE- 139	3.71	0	Hydrophobic	false
C7	CD1	ILE- 139	3.7	0	Hydrophobic	false
N	O	SER- 140	3.07	144.78	H-Bond (Ligand Donor)	false
C2	CG2	ILE- 141	3.69	0	Hydrophobic	false
OH	ND2	ASN- 142	2.78	128.38	H-Bond (Protein Donor)	false
CZ	CB	ASN- 142	3.9	0	Hydrophobic	false
C4	CZ	TYR- 149	3.97	0	Hydrophobic	false
C6	CE2	TYR- 149	3.68	0	Hydrophobic	false
C8	CZ	PHE- 154	4.12	0	Hydrophobic	false
C10	CZ	PHE- 154	3.76	0	Hydrophobic	false
C12	CE1	PHE- 154	4.16	0	Hydrophobic	false
CB	CE2	TYR- 163	4.12	0	Hydrophobic	false
CG	CG2	VAL- 166	4.2	0	Hydrophobic	false
CE2	CG1	VAL- 166	3.7	0	Hydrophobic	false
CZ	CB	ALA- 168	4.06	0	Hydrophobic	false
OH	O	PRO- 169	2.96	152.69	H-Bond (Ligand Donor)	false
CE1	CB	ALA- 170	4.07	0	Hydrophobic	false
C12	CD2	LEU- 175	3.85	0	Hydrophobic	false