scPDB - 1buc entry

Protein Data Bank Entry:

PDB ID : 1buc

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 1994-09-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Acyl-CoA dehydrogenase, short-chain specific
ID:	ACDS_MEGEL
AC:	Q06319
Organism:	Megasphaera elsdenii
Reign:	Bacteria
TaxID:	907
EC Number:	1.3.8.1

Chains:

Chain Name:	Percentage of Residues within binding site
A	95 %
B	5 %

Ligand binding site composition:

B-Factor:	14.666
Number of residues:	38
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	CAA
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.465	516.375

% Hydrophobic	% Polar
63.40	36.60
According to VolSite

Ligand :

HET Code:	FAD
Formula:	C27H31N9O15P2
Molecular weight:	783.534 g/mol
DrugBank ID:	DB03147
Buried Surface Area:	51.42 %
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
71.0683	5.74817	98.9259

Binding mode :

What is Poseview ?

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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
N3	O	PHE- 126	2.85	156.93	H-Bond (Ligand Donor)	false
O2	N	LEU- 128	3.01	144.4	H-Bond (Protein Donor)	false
N1	OG1	THR- 129	2.63	176.57	H-Bond (Protein Donor)	false
O2	N	THR- 129	2.94	154.53	H-Bond (Protein Donor)	false
C1'	CB	THR- 129	3.89	0	Hydrophobic	false
C3'	CG2	THR- 129	4.4	0	Hydrophobic	false
O1A	N	THR- 135	3.08	145.45	H-Bond (Protein Donor)	false
O1A	OG1	THR- 135	2.68	158.26	H-Bond (Protein Donor)	false
C6	CB	PHE- 160	4.45	0	Hydrophobic	false
C1'	CB	PHE- 160	3.85	0	Hydrophobic	false
C9A	CB	PHE- 160	3.43	0	Hydrophobic	false
O4	N	THR- 162	2.91	148.1	H-Bond (Protein Donor)	false
N5	OG1	THR- 162	2.79	152.85	H-Bond (Protein Donor)	false
C7M	CD	LYS- 205	3.74	0	Hydrophobic	false
C6	CG2	THR- 213	3.97	0	Hydrophobic	false
N1A	NE2	GLN- 283	2.94	138.82	H-Bond (Protein Donor)	false
C8M	CD1	ILE- 362	3.59	0	Hydrophobic	false
C5'	CG2	ILE- 365	4.43	0	Hydrophobic	false
C7M	CD2	TYR- 366	4.24	0	Hydrophobic	false
C2'	CB	TYR- 366	4.27	0	Hydrophobic	false
C9	CB	TYR- 366	4.04	0	Hydrophobic	false
O2'	N	GLU- 367	3.43	143.87	H-Bond (Protein Donor)	false
O2B	OG1	THR- 369	2.73	153.76	H-Bond (Protein Donor)	false
C2B	CG2	THR- 369	4	0	Hydrophobic	false
C5'	CG2	THR- 369	3.86	0	Hydrophobic	false
O2B	OE1	GLU- 371	2.73	132.35	H-Bond (Ligand Donor)	false