scPDB - 1g35 entry

Protein Data Bank Entry:

PDB ID : 1g35

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2000-10-23

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	49 %
B	51 %

Ligand binding site composition:

B-Factor:	15.072
Number of residues:	48
Including
Standard Amino Acids:	45
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.952	752.625

% Hydrophobic	% Polar
44.39	55.61
According to VolSite

Ligand :

HET Code:	AHF
Formula:	C35H40N2O9S
Molecular weight:	664.765 g/mol
DrugBank ID:	DB04042
Buried Surface Area:	62.46 %
Polar Surface area:	157.6 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	4
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
12.9515	22.9084	6.06362

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
O44	NH2	ARG- 8	2.85	142.94	H-Bond (Protein Donor)	false
O44	NH1	ARG- 8	2.84	143.36	H-Bond (Protein Donor)	false
C29	CD2	LEU- 23	4.07	0	Hydrophobic	false
C35	CD2	LEU- 23	3.84	0	Hydrophobic	false
O30	OD1	ASP- 25	3.38	136.77	H-Bond (Ligand Donor)	false
O30	OD2	ASP- 25	3.06	167.39	H-Bond (Ligand Donor)	false
O31	OD2	ASP- 25	2.85	134.96	H-Bond (Ligand Donor)	false
O31	OD1	ASP- 25	3.16	162.44	H-Bond (Ligand Donor)	false
C41	CB	ALA- 28	3.85	0	Hydrophobic	false
C13	CB	ALA- 28	3.57	0	Hydrophobic	false
C18	CB	ALA- 28	3.47	0	Hydrophobic	false
C20	CB	ASP- 29	4.46	0	Hydrophobic	false
C46	CB	ASP- 30	3.89	0	Hydrophobic	false
C19	CB	ASP- 30	3.61	0	Hydrophobic	false
O47	N	ASP- 30	2.99	145.87	H-Bond (Protein Donor)	false
C13	CG1	VAL- 32	4.42	0	Hydrophobic	false
C19	CG2	VAL- 32	3.57	0	Hydrophobic	false
C11	CB	ILE- 47	4.21	0	Hydrophobic	false
C19	CD1	ILE- 47	4.35	0	Hydrophobic	false
C20	CG2	ILE- 47	3.98	0	Hydrophobic	false
C21	CB	ILE- 47	4.19	0	Hydrophobic	false
C46	CD1	ILE- 47	4.21	0	Hydrophobic	false
O15	N	ILE- 50	3.17	159.15	H-Bond (Protein Donor)	false
O40	N	ILE- 50	2.66	132.97	H-Bond (Protein Donor)	false
C08	CG2	ILE- 50	4.05	0	Hydrophobic	false
C17	CD1	ILE- 50	4.05	0	Hydrophobic	false
C46	CD1	LEU- 76	4.41	0	Hydrophobic	false
C45	CB	PRO- 81	3.93	0	Hydrophobic	false
C26	CG	PRO- 81	3.64	0	Hydrophobic	false
C39	CB	PRO- 81	3.77	0	Hydrophobic	false
C36	CG2	VAL- 82	4	0	Hydrophobic	false
C27	CG1	VAL- 82	3.83	0	Hydrophobic	false
C14	CD1	ILE- 84	4.3	0	Hydrophobic	false
C32	CD1	ILE- 84	3.94	0	Hydrophobic	false
C23	CD1	ILE- 84	4	0	Hydrophobic	false