scPDB - 4x9n entry

Protein Data Bank Entry:

PDB ID : 4x9n

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2014-12-11

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Uncharacterized protein MG039 homolog
ID:	Y051_MYCPN
AC:	P75063
Organism:	Mycoplasma pneumoniae
Reign:	Bacteria
TaxID:	272634
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	43.148
Number of residues:	63
Including
Standard Amino Acids:	63
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.540	580.500

% Hydrophobic	% Polar
47.67	52.33
According to VolSite

Ligand :

HET Code:	FAD
Formula:	C27H31N9O15P2
Molecular weight:	783.534 g/mol
DrugBank ID:	DB03147
Buried Surface Area:	78.85 %
Polar Surface area:	381.7 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	7
Rings:	6
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
14.6574	-24.4336	49.2839

Binding mode :

What is Poseview ?

2D View
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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
C4'	CG1	VAL- 13	4.05	0	Hydrophobic	false
O1P	N	ILE- 14	3.1	167.34	H-Bond (Protein Donor)	false
O3B	OE1	GLU- 33	2.96	149.12	H-Bond (Ligand Donor)	false
O2B	OE2	GLU- 33	2.56	158.38	H-Bond (Ligand Donor)	false
N3A	N	LYS- 34	3.33	124.97	H-Bond (Protein Donor)	false
C3B	CG	GLU- 41	3.88	0	Hydrophobic	false
O1A	N	THR- 42	3.19	153.17	H-Bond (Protein Donor)	false
O1A	OG1	THR- 42	2.71	162.37	H-Bond (Protein Donor)	false
C5'	CB	THR- 42	4.11	0	Hydrophobic	false
C3'	CG2	THR- 42	4.02	0	Hydrophobic	false
C8M	CG2	THR- 42	3.87	0	Hydrophobic	false
O2A	N	SER- 43	2.85	146.1	H-Bond (Protein Donor)	false
O2A	OG	SER- 43	2.59	157.62	H-Bond (Protein Donor)	false
O4'	OG	SER- 43	2.96	162.57	H-Bond (Ligand Donor)	false
C9A	CB	ASN- 46	3.39	0	Hydrophobic	false
O4	OG	SER- 47	2.52	133.68	H-Bond (Protein Donor)	false
N5	N	SER- 47	3.49	168.08	H-Bond (Protein Donor)	false
N3	O	VAL- 49	2.74	151.11	H-Bond (Ligand Donor)	false
O4	N	VAL- 49	3.15	149.71	H-Bond (Protein Donor)	false
O4	NE2	HIS- 51	3.34	128.76	H-Bond (Protein Donor)	false
N6A	O	VAL- 177	3.15	150.84	H-Bond (Ligand Donor)	false
N1A	N	VAL- 177	3.07	153.66	H-Bond (Protein Donor)	false
C7M	CE2	TYR- 234	3.67	0	Hydrophobic	false
C8M	CG	ARG- 320	3.84	0	Hydrophobic	false
O3'	O	MET- 346	2.71	147.86	H-Bond (Ligand Donor)	false
C5'	CB	MET- 346	3.99	0	Hydrophobic	false
C9A	CB	SER- 348	4.23	0	Hydrophobic	false
C1'	CB	SER- 348	4.21	0	Hydrophobic	false
C2'	CB	LEU- 351	4.41	0	Hydrophobic	false
O2	OG1	THR- 352	2.71	148.16	H-Bond (Protein Donor)	false
O2	N	THR- 352	2.79	176.27	H-Bond (Protein Donor)	false