scPDB - 5a4k entry

Protein Data Bank Entry:

PDB ID : 5a4k

Resolution :2.090 Å

Experimental Method : X-ray

Deposition Date : 2015-06-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	NAD(P)H dehydrogenase [quinone] 1
ID:	NQO1_HUMAN
AC:	P15559
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	1.6.5.2

Chains:

Chain Name:	Percentage of Residues within binding site
B	29 %
C	71 %

Ligand binding site composition:

B-Factor:	19.650
Number of residues:	51
Including
Standard Amino Acids:	49
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.268	1096.875

% Hydrophobic	% Polar
43.38	56.62
According to VolSite

Ligand :

HET Code:	FAD
Formula:	C27H31N9O15P2
Molecular weight:	783.534 g/mol
DrugBank ID:	DB03147
Buried Surface Area:	57.32 %
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
11.6225	2.91377	1.43892

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
O2P	NE2	HIS- 12	2.75	151.14	H-Bond (Protein Donor)	false
C5B	CB	PHE- 18	4.23	0	Hydrophobic	false
C1B	CD1	PHE- 18	4.41	0	Hydrophobic	false
O1P	ND2	ASN- 19	2.8	175.98	H-Bond (Protein Donor)	false
O1P	N	ASN- 19	2.99	152.87	H-Bond (Protein Donor)	false
C8M	CD1	ILE- 51	4.39	0	Hydrophobic	false
C8M	CD2	TYR- 68	3.64	0	Hydrophobic	false
C8M	CG	PRO- 69	3.67	0	Hydrophobic	false
C2'	CB	PRO- 103	4.31	0	Hydrophobic	false
C4'	CB	PRO- 103	3.64	0	Hydrophobic	false
O2'	O	LEU- 104	2.85	159.97	H-Bond (Ligand Donor)	false
C6	CB	GLN- 105	3.7	0	Hydrophobic	false
C7	CG	GLN- 105	4.04	0	Hydrophobic	false
N5	N	TRP- 106	2.78	161.31	H-Bond (Protein Donor)	false
O4	N	PHE- 107	3.05	137.33	H-Bond (Protein Donor)	false
C7M	CB	GLU- 118	3.91	0	Hydrophobic	false
O4'	OG1	THR- 148	2.66	169.52	H-Bond (Protein Donor)	false
N1	N	GLY- 150	3.09	155.41	H-Bond (Protein Donor)	false
O2	N	GLY- 150	3.15	128.17	H-Bond (Protein Donor)	false
O2	N	GLY- 151	2.96	169.86	H-Bond (Protein Donor)	false
O2	OH	TYR- 156	2.61	155.91	H-Bond (Protein Donor)	false
N3	OH	TYR- 156	2.79	138.03	H-Bond (Ligand Donor)	false
C5B	CG1	ILE- 193	4.15	0	Hydrophobic	false
C5'	CG2	ILE- 193	3.64	0	Hydrophobic	false
C4B	CD	ARG- 201	3.87	0	Hydrophobic	false
C1B	CD	ARG- 201	3.87	0	Hydrophobic	false
N3A	NE	ARG- 201	3.08	169.69	H-Bond (Protein Donor)	false