scPDB - 1ohr entry

Protein Data Bank Entry:

PDB ID : 1ohr

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 1997-09-27

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	V-1 PROTEASE protein
ID:	Q9Q288_9HIV1
AC:	Q9Q288
Organism:	Human immunodeficiency virus 1
Reign:	Viruses
TaxID:	11676
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	46 %
B	54 %

Ligand binding site composition:

B-Factor:	15.900
Number of residues:	39
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.824	810.000

% Hydrophobic	% Polar
45.42	54.58
According to VolSite

Ligand :

HET Code:	1UN
Formula:	C32H46N3O4S
Molecular weight:	568.790 g/mol
DrugBank ID:	DB00220
Buried Surface Area:	66.2 %
Polar Surface area:	128.4 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	5
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
5.09298	-1.161	13.8358

Binding mode :

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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
C82	CD2	LEU- 23	3.88	0	Hydrophobic	false
O21	OD1	ASP- 25	2.63	162.95	H-Bond (Protein Donor)	false
O21	OD2	ASP- 25	2.77	169.52	H-Bond (Ligand Donor)	false
N22	O	GLY- 27	3.26	169.05	H-Bond (Ligand Donor)	false
C14	CB	ALA- 28	4.07	0	Hydrophobic	false
C16	CB	ALA- 28	4.18	0	Hydrophobic	false
C39	CB	ALA- 28	3.87	0	Hydrophobic	false
C34	CB	ALA- 28	3.84	0	Hydrophobic	false
C32	CB	ASP- 29	3.83	0	Hydrophobic	false
C16	CB	ASP- 30	4.05	0	Hydrophobic	false
O38	N	ASP- 30	3.39	143.44	H-Bond (Protein Donor)	false
O38	OD2	ASP- 30	2.9	165.48	H-Bond (Ligand Donor)	false
C14	CG2	VAL- 32	3.81	0	Hydrophobic	false
C16	CG2	VAL- 32	3.86	0	Hydrophobic	false
C39	CG2	VAL- 32	4.45	0	Hydrophobic	false
C15	CD1	ILE- 47	3.7	0	Hydrophobic	false
C16	CD1	ILE- 47	4.47	0	Hydrophobic	false
C14	CG1	ILE- 50	4.29	0	Hydrophobic	false
C15	CG1	ILE- 50	4.01	0	Hydrophobic	false
C39	CG1	ILE- 50	3.93	0	Hydrophobic	false
S74	CG1	ILE- 50	3.86	0	Hydrophobic	false
C5	CG1	ILE- 50	3.6	0	Hydrophobic	false
C3	CB	PRO- 81	4.32	0	Hydrophobic	false
C4	CG	PRO- 81	3.61	0	Hydrophobic	false
C79	CG	PRO- 81	3.86	0	Hydrophobic	false
C3	CG1	VAL- 82	3.85	0	Hydrophobic	false
C80	CG1	VAL- 82	3.91	0	Hydrophobic	false
C14	CD1	ILE- 84	3.84	0	Hydrophobic	false
C6	CD1	ILE- 84	3.71	0	Hydrophobic	false
S74	CD1	ILE- 84	3.38	0	Hydrophobic	false
C77	CD1	ILE- 84	3.94	0	Hydrophobic	false