scPDB - 2a1u entry

Protein Data Bank Entry:

PDB ID : 2a1u

Resolution :2.110 Å

Experimental Method : X-ray

Deposition Date : 2005-06-21

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Electron transfer flavoprotein subunit alpha, mitochondrial
ID:	ETFA_HUMAN
AC:	P13804
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	87 %
B	13 %

Ligand binding site composition:

B-Factor:	18.293
Number of residues:	46
Including
Standard Amino Acids:	45
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.581	452.250

% Hydrophobic	% Polar
55.97	44.03
According to VolSite

Ligand :

HET Code:	FAD
Formula:	C27H31N9O15P2
Molecular weight:	783.534 g/mol
DrugBank ID:	DB03147
Buried Surface Area:	68.07 %
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
19.1465	32.8431	39.0043

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
C8M	CD2	TYR- 16	4.02	0	Hydrophobic	false
C7M	CB	PRO- 40	3.72	0	Hydrophobic	false
C8M	CG	PRO- 40	4.32	0	Hydrophobic	false
C7M	CE2	PHE- 41	3.74	0	Hydrophobic	false
C7M	CG2	ILE- 127	4.07	0	Hydrophobic	false
C7M	CD2	LEU- 185	3.92	0	Hydrophobic	false
C6	CD1	LEU- 185	3.63	0	Hydrophobic	false
O2A	NE	ARG- 223	2.97	145.23	H-Bond (Protein Donor)	false
O2P	N	ARG- 223	2.76	149.83	H-Bond (Protein Donor)	false
C5B	CB	ARG- 223	3.99	0	Hydrophobic	false
O5'	OG	SER- 248	3.31	122.68	H-Bond (Protein Donor)	false
O2P	OG	SER- 248	2.77	170.91	H-Bond (Protein Donor)	false
O2	N	ARG- 249	2.91	154.25	H-Bond (Protein Donor)	false
C9A	CD	ARG- 249	4.26	0	Hydrophobic	false
C1'	CD	ARG- 249	3.62	0	Hydrophobic	false
C4'	CB	ARG- 249	4.43	0	Hydrophobic	false
C5'	CB	ALA- 250	4.17	0	Hydrophobic	false
O4	NE2	GLN- 262	3.2	133.65	H-Bond (Protein Donor)	false
N3	O	VAL- 263	2.7	164.86	H-Bond (Ligand Donor)	false
O4	N	THR- 266	3.23	149.91	H-Bond (Protein Donor)	false
O4	OG1	THR- 266	3.25	170.81	H-Bond (Protein Donor)	false
N5	OG1	THR- 266	3.37	123.07	H-Bond (Protein Donor)	false
C6	CB	THR- 266	4.18	0	Hydrophobic	false
C7	CG2	THR- 266	4.04	0	Hydrophobic	false
O4	N	GLY- 267	3.48	125.2	H-Bond (Protein Donor)	false
O1A	OG	SER- 281	2.74	165.17	H-Bond (Protein Donor)	false
O5B	N	SER- 281	3.42	126.55	H-Bond (Protein Donor)	false
O1P	N	SER- 281	2.77	152.23	H-Bond (Protein Donor)	false
C3B	CB	SER- 281	4.22	0	Hydrophobic	false
C3'	CB	ALA- 283	3.71	0	Hydrophobic	false
C9A	CB	GLN- 285	3.55	0	Hydrophobic	false
C2'	CB	GLN- 285	4.13	0	Hydrophobic	false
C9	CG	GLN- 285	3.94	0	Hydrophobic	false
O2'	OE1	GLN- 285	2.77	154	H-Bond (Ligand Donor)	false
O2	ND1	HIS- 286	2.94	152.87	H-Bond (Protein Donor)	false
O3B	ND2	ASN- 300	3.04	160.22	H-Bond (Protein Donor)	false
O2B	OD1	ASN- 300	2.7	153.52	H-Bond (Ligand Donor)	false
N3A	N	LYS- 301	3.22	152.13	H-Bond (Protein Donor)	false
N6A	OD1	ASP- 318	2.64	171.79	H-Bond (Ligand Donor)	false
N1A	N	LEU- 319	2.8	173.06	H-Bond (Protein Donor)	false