scPDB - 2hc0 entry

Protein Data Bank Entry:

PDB ID : 2hc0

Resolution :1.300 Å

Experimental Method : X-ray

Deposition Date : 2006-06-14

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Protease
ID:	Q9E3M8_9HIV1
AC:	Q9E3M8
Organism:	Human immunodeficiency virus 1
Reign:	Viruses
TaxID:	11676
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	50 %
B	50 %

Ligand binding site composition:

B-Factor:	17.067
Number of residues:	53
Including
Standard Amino Acids:	48
Non Standard Amino Acids:	2
Water Molecules:	3
Cofactors:
Metals:	BR BR

Cavity properties

Ligandability	Volume (Å3)
0.882	759.375

% Hydrophobic	% Polar
42.67	57.33
According to VolSite

Ligand :

HET Code:	AB2
Formula:	C34H41N5O7S
Molecular weight:	663.784 g/mol
DrugBank ID:	-
Buried Surface Area:	66.8 %
Polar Surface area:	164.48 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	3
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	15

Mass center Coordinates

X	Y	Z
60.6306	16.1537	9.1053

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
C10	CD1	LEU- 1023	4.2	0	Hydrophobic	false
C11	CD1	LEU- 1023	4.22	0	Hydrophobic	false
C11	CB	ASP- 1025	4.32	0	Hydrophobic	false
O4	OD1	ASP- 1025	2.8	161.84	H-Bond (Protein Donor)	false
C24	CB	ALA- 1028	4.07	0	Hydrophobic	false
C24	CG2	VAL- 1032	4.43	0	Hydrophobic	false
C24	CD1	ILE- 1047	4.31	0	Hydrophobic	false
C5	CD1	ILE- 1050	4.02	0	Hydrophobic	false
C18	CG1	ILE- 1050	3.55	0	Hydrophobic	false
C10	CB	ALA- 1082	3.81	0	Hydrophobic	false
C24	CD1	ILE- 1084	3.85	0	Hydrophobic	false
C11	CG2	ILE- 1084	3.9	0	Hydrophobic	false
DuAr	CZ	ARG- 2108	3.45	159.74	Pi/Cation	false
C32	CD2	LEU- 2123	4.36	0	Hydrophobic	false
O4	OD1	ASP- 2125	2.65	136.74	H-Bond (Ligand Donor)	false
C12	CB	ALA- 2128	4.18	0	Hydrophobic	false
C4	CB	ALA- 2128	3.36	0	Hydrophobic	false
C1	CB	ASP- 2129	4.09	0	Hydrophobic	false
C2	CB	ASP- 2129	4.43	0	Hydrophobic	false
C1	CB	ASP- 2130	3.41	0	Hydrophobic	false
C2	CB	ASP- 2130	4.02	0	Hydrophobic	false
O1	N	ASP- 2130	3.17	122.17	H-Bond (Protein Donor)	false
C3	CG2	VAL- 2132	4	0	Hydrophobic	false
C1	CG2	ILE- 2147	3.5	0	Hydrophobic	false
C7	CB	ILE- 2147	4.08	0	Hydrophobic	false
C24	CD1	ILE- 2150	4.45	0	Hydrophobic	false
C19	CG	PRO- 2181	3.75	0	Hydrophobic	false
C18	CB	ALA- 2182	4.47	0	Hydrophobic	false
C31	CB	ALA- 2182	4.07	0	Hydrophobic	false
C17	CD1	ILE- 2184	4	0	Hydrophobic	false
C4	CD1	ILE- 2184	3.45	0	Hydrophobic	false