scPDB - 1t7k entry

Protein Data Bank Entry:

PDB ID : 1t7k

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2004-05-10

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_HV1B1
AC:	P03366
Organism:	Human immunodeficiency virus type 1 group M subtype B
Reign:	Viruses
TaxID:	11678
EC Number:	3.4.23.16

Chains:

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

Ligand binding site composition:

B-Factor:	14.508
Number of residues:	50
Including
Standard Amino Acids:	46
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.783	756.000

% Hydrophobic	% Polar
44.20	55.80
According to VolSite

Ligand :

HET Code:	BH0
Formula:	C32H30N4O6S
Molecular weight:	598.669 g/mol
DrugBank ID:	DB03141
Buried Surface Area:	68.92 %
Polar Surface area:	153.79 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	3
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
12.0215	23.3135	5.32009

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
C4	CD2	LEU- 23	4.3	0	Hydrophobic	false
C31	CD2	LEU- 23	3.79	0	Hydrophobic	false
O1	OD1	ASP- 25	2.56	156.88	H-Bond (Protein Donor)	false
C24	CB	ALA- 28	3.39	0	Hydrophobic	false
C19	CB	ALA- 28	3.42	0	Hydrophobic	false
O4	N	ASP- 30	2.85	142.4	H-Bond (Protein Donor)	false
O5	N	ASP- 30	3.01	148.06	H-Bond (Protein Donor)	false
O4	O	ASP- 30	2.77	144.57	H-Bond (Ligand Donor)	false
O5	O	ASP- 30	3.09	158.19	H-Bond (Ligand Donor)	false
C18	CG2	VAL- 32	3.79	0	Hydrophobic	false
C24	CG1	VAL- 32	3.81	0	Hydrophobic	false
C8	CD1	ILE- 50	4.34	0	Hydrophobic	false
C28	CB	ILE- 50	4.39	0	Hydrophobic	false
C17	CG1	ILE- 50	3.45	0	Hydrophobic	false
O3	N	ILE- 50	3.5	121.32	H-Bond (Protein Donor)	false
O3	N	ILE- 50	2.71	156.02	H-Bond (Protein Donor)	false
O8	N	ILE- 50	3.35	142.44	H-Bond (Protein Donor)	false
C32	CG	PRO- 81	3.98	0	Hydrophobic	false
C34	CB	PRO- 81	4.1	0	Hydrophobic	false
C7	CG	PRO- 81	3.44	0	Hydrophobic	false
C6	CG2	VAL- 82	3.93	0	Hydrophobic	false
C31	CG2	VAL- 82	4.07	0	Hydrophobic	false
C8	CD1	ILE- 84	3.81	0	Hydrophobic	false
C17	CD1	ILE- 84	3.83	0	Hydrophobic	false
C23	CD1	ILE- 84	4.19	0	Hydrophobic	false