scPDB - 2hb3 entry

Protein Data Bank Entry:

PDB ID : 2hb3

Resolution :1.350 Å

Experimental Method : X-ray

Deposition Date : 2006-06-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Protease
ID:	Q7SSI0_9HIV1
AC:	Q7SSI0
Organism:	Human immunodeficiency virus 1
Reign:	Viruses
TaxID:	11676
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	52 %
B	48 %

Ligand binding site composition:

B-Factor:	13.419
Number of residues:	41
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.958	745.875

% Hydrophobic	% Polar
44.34	55.66
According to VolSite

Ligand :

HET Code:	GRL
Formula:	C29H40N2O7S
Molecular weight:	560.702 g/mol
DrugBank ID:	-
Buried Surface Area:	73.12 %
Polar Surface area:	133.78 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	3
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
13.0482	20.4322	16.8444

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
C29	CD2	LEU- 23	4.07	0	Hydrophobic	false
C35	CD2	LEU- 23	3.89	0	Hydrophobic	false
O31	OD1	ASP- 25	2.62	165.79	H-Bond (Protein Donor)	false
O31	OD2	ASP- 25	2.56	168.91	H-Bond (Ligand Donor)	false
N21	O	GLY- 27	3.18	161.92	H-Bond (Ligand Donor)	false
C32	CB	ALA- 28	4.3	0	Hydrophobic	false
C16	CB	ALA- 28	4.19	0	Hydrophobic	false
C46	CB	ALA- 28	3.65	0	Hydrophobic	false
O1	N	ASP- 29	2.83	166.47	H-Bond (Protein Donor)	false
C14	CB	ASP- 29	4.39	0	Hydrophobic	false
C1	CB	ASP- 29	4.22	0	Hydrophobic	false
C16	CB	ASP- 30	4.38	0	Hydrophobic	false
C3	CB	ASP- 30	4.02	0	Hydrophobic	false
O2	N	ASP- 30	3.11	132.89	H-Bond (Protein Donor)	false
C16	CG2	VAL- 32	4.35	0	Hydrophobic	false
C44	CG2	VAL- 32	4.23	0	Hydrophobic	false
C45	CG2	VAL- 32	3.63	0	Hydrophobic	false
C16	CD1	ILE- 47	4.39	0	Hydrophobic	false
C43	CB	ILE- 47	4.04	0	Hydrophobic	false
C3	CG2	ILE- 47	3.9	0	Hydrophobic	false
C15	CB	ILE- 47	4.12	0	Hydrophobic	false
C44	CD1	ILE- 47	3.99	0	Hydrophobic	false
C11	CD1	ILE- 50	4.01	0	Hydrophobic	false
C25	CB	ILE- 50	4.42	0	Hydrophobic	false
C41	CD1	ILE- 50	3.88	0	Hydrophobic	false
C3	CD1	LEU- 76	4.19	0	Hydrophobic	false
C35	CG	PRO- 81	4.3	0	Hydrophobic	false
C36	CG	PRO- 81	4.22	0	Hydrophobic	false
C26	CG	PRO- 81	3.81	0	Hydrophobic	false
C35	CG1	VAL- 82	3.91	0	Hydrophobic	false
C28	CG1	VAL- 82	3.63	0	Hydrophobic	false
C11	CD1	ILE- 84	4.4	0	Hydrophobic	false
C36	CD1	ILE- 84	4.36	0	Hydrophobic	false
C46	CD1	ILE- 84	4.27	0	Hydrophobic	false
C23	CD1	ILE- 84	3.89	0	Hydrophobic	false
C35	CG2	ILE- 84	4.08	0	Hydrophobic	false