scPDB - 5hsa entry

Protein Data Bank Entry:

PDB ID : 5hsa

Resolution :2.350 Å

Experimental Method : X-ray

Deposition Date : 2016-01-25

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Alcohol oxidase 1
ID:	ALOX1_KOMPC
AC:	F2QY27
Organism:	Komagataella phaffii
Reign:	Eukaryota
TaxID:	981350
EC Number:	1.1.3.13

Chains:

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

Ligand binding site composition:

B-Factor:	44.054
Number of residues:	66
Including
Standard Amino Acids:	65
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.285	1370.250

% Hydrophobic	% Polar
40.89	59.11
According to VolSite

Ligand :

HET Code:	FAS
Formula:	C27H31N9O15P2
Molecular weight:	783.534 g/mol
DrugBank ID:	-
Buried Surface Area:	78.25 %
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
5.03421	-69.8494	176.091

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
O1A	N	SER- 16	3.07	175.25	H-Bond (Protein Donor)	false
O1A	OG	SER- 16	3.32	122.67	H-Bond (Protein Donor)	false
C4'	CB	SER- 16	3.9	0	Hydrophobic	false
O1P	N	SER- 17	3.03	168.41	H-Bond (Protein Donor)	false
O3B	OE1	GLU- 38	2.77	164.73	H-Bond (Ligand Donor)	false
N3A	N	ALA- 39	3.35	131.68	H-Bond (Protein Donor)	false
C7M	CE	MET- 59	3.71	0	Hydrophobic	false
O1A	N	GLY- 93	3.08	169.7	H-Bond (Protein Donor)	false
C7M	CD1	ILE- 96	4.46	0	Hydrophobic	false
C8M	CD1	ILE- 96	4.07	0	Hydrophobic	false
C6	CB	ASN- 97	3.66	0	Hydrophobic	false
C9A	CB	ASN- 97	3.66	0	Hydrophobic	false
N5	N	PHE- 98	3.15	175.73	H-Bond (Protein Donor)	false
N3	O	MET- 100	2.83	166.18	H-Bond (Ligand Donor)	false
O4	N	MET- 100	2.83	155.28	H-Bond (Protein Donor)	false
N6A	O	VAL- 227	3.35	158.62	H-Bond (Ligand Donor)	false
N1A	N	VAL- 227	2.76	166.49	H-Bond (Protein Donor)	false
N7A	OG	SER- 272	2.78	163.91	H-Bond (Protein Donor)	false
C7M	CE2	TRP- 566	3.79	0	Hydrophobic	false
C9	CB	TRP- 566	3.23	0	Hydrophobic	false
O3'	O	TRP- 566	3.23	168.49	H-Bond (Ligand Donor)	false
C5'	CD2	LEU- 606	4.02	0	Hydrophobic	false
O2P	N	LEU- 606	3.05	157.57	H-Bond (Protein Donor)	false
O3'	OG1	THR- 617	2.97	148.91	H-Bond (Protein Donor)	false
O2	N	TYR- 618	2.8	150.86	H-Bond (Protein Donor)	false
C4'	CB	ALA- 621	4.39	0	Hydrophobic	false