scPDB - 1z1r entry

Protein Data Bank Entry:

PDB ID : 1z1r

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2005-03-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Gag-Pol polyprotein
ID:	POL_HV1A2
AC:	P03369
Organism:	Human immunodeficiency virus type 1 group M subtype B
Reign:	Viruses
TaxID:	11685
EC Number:	3.4.23.16

Chains:

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

Ligand binding site composition:

B-Factor:	14.370
Number of residues:	44
Including
Standard Amino Acids:	44
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.817	742.500

% Hydrophobic	% Polar
40.00	60.00
According to VolSite

Ligand :

HET Code:	HBH
Formula:	C29H40N4O7S
Molecular weight:	588.715 g/mol
DrugBank ID:	DB02411
Buried Surface Area:	68.63 %
Polar Surface area:	176.5 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	4
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
5.62715	-0.651024	13.6063

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
O24	OD1	ASP- 25	2.58	159.14	H-Bond (Protein Donor)	false
N22	O	GLY- 27	3.2	158.79	H-Bond (Ligand Donor)	false
C17	CB	ALA- 28	4.06	0	Hydrophobic	false
O14	N	ASP- 29	3.08	157.57	H-Bond (Protein Donor)	false
O19	N	ASP- 30	2.81	157.21	H-Bond (Protein Donor)	false
N19	OD2	ASP- 30	3.25	160.33	H-Bond (Ligand Donor)	false
N15	O	GLY- 48	2.94	157.78	H-Bond (Ligand Donor)	false
N19	O	GLY- 48	3.46	162.58	H-Bond (Ligand Donor)	false
C8	CG1	ILE- 50	4.36	0	Hydrophobic	false
C31	CG1	VAL- 82	3.33	0	Hydrophobic	false
C17	CD1	ILE- 84	4.16	0	Hydrophobic	false
C30	CG2	ILE- 84	4.03	0	Hydrophobic	false
C4	CD2	LEU- 123	3.86	0	Hydrophobic	false
O24	OD1	ASP- 125	3.03	120.61	H-Bond (Ligand Donor)	false
O24	OD2	ASP- 125	2.69	175.1	H-Bond (Ligand Donor)	false
C25	CB	ALA- 128	4.07	0	Hydrophobic	false
C36	CB	ALA- 128	3.49	0	Hydrophobic	false
C38	CB	ASP- 130	4.17	0	Hydrophobic	false
C37	CG2	VAL- 132	3.71	0	Hydrophobic	false
C38	CD1	ILE- 147	4.3	0	Hydrophobic	false
C39	CB	ILE- 147	4.06	0	Hydrophobic	false
C30	CG1	ILE- 150	4.39	0	Hydrophobic	false
C17	CD1	ILE- 150	3.8	0	Hydrophobic	false
C7	CG	PRO- 181	3.75	0	Hydrophobic	false
C5	CG2	VAL- 182	3.56	0	Hydrophobic	false
C36	CD1	ILE- 184	4.36	0	Hydrophobic	false
C2	CD1	ILE- 184	3.77	0	Hydrophobic	false