scPDB - 2hf8 entry

Protein Data Bank Entry:

PDB ID : 2hf8

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2006-06-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Probable hydrogenase nickel incorporation protein HypB
ID:	HYPB_METJA
AC:	Q57884
Organism:	Methanocaldococcus jannaschii
Reign:	Archaea
TaxID:	243232
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	29 %
B	71 %

Ligand binding site composition:

B-Factor:	12.762
Number of residues:	46
Including
Standard Amino Acids:	44
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.132	546.750

% Hydrophobic	% Polar
37.65	62.35
According to VolSite

Ligand :

HET Code:	GSP
Formula:	C10H14N5O13P3S
Molecular weight:	537.230 g/mol
DrugBank ID:	DB01864
Buried Surface Area:	73.93 %
Polar Surface area:	344.91 Å2

Number of
H-Bond Acceptors:	17
H-Bond Donors:	6
Rings:	3
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
5.28206	29.3722	-26.9805

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
O3B	N	GLY- 43	3.17	123.44	H-Bond (Protein Donor)	false
O1B	N	GLY- 45	3.04	163.08	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 46	2.84	145.57	H-Bond (Protein Donor)	false
O1B	N	LYS- 46	2.91	155.98	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 46	2.84	0	Ionic (Protein Cationic)	false
O2B	N	THR- 47	2.91	164.39	H-Bond (Protein Donor)	false
O1A	N	LEU- 48	2.96	159.07	H-Bond (Protein Donor)	false
C2'	CD2	LEU- 48	4.12	0	Hydrophobic	false
O1A	NH2	ARG- 78	3.31	149.44	H-Bond (Protein Donor)	false
O2A	NH1	ARG- 78	2.8	166.32	H-Bond (Protein Donor)	false
O2A	CZ	ARG- 78	3.66	0	Ionic (Protein Cationic)	false
O2G	NZ	LYS- 153	3.28	161.41	H-Bond (Protein Donor)	false
O2G	NZ	LYS- 153	3.28	0	Ionic (Protein Cationic)	false
N7	ND2	ASN- 167	2.94	138.78	H-Bond (Protein Donor)	false
O6	N	LYS- 168	3.42	122.14	H-Bond (Protein Donor)	false
N1	OD2	ASP- 170	3.39	130.6	H-Bond (Ligand Donor)	false
N1	OD1	ASP- 170	2.8	159.68	H-Bond (Ligand Donor)	false
N2	OD2	ASP- 170	2.8	164.89	H-Bond (Ligand Donor)	false
N2	O	ALA- 174	2.97	143.66	H-Bond (Ligand Donor)	false
O3'	O	VAL- 175	3.28	145.56	H-Bond (Ligand Donor)	false
O6	N	LEU- 200	2.8	142.52	H-Bond (Protein Donor)	false
O3G	MG	MG- 301	1.96	0	Metal Acceptor	false
O2B	MG	MG- 301	2.1	0	Metal Acceptor	false