scPDB - 4hh4 entry

Protein Data Bank Entry:

PDB ID : 4hh4

Resolution :2.900 Å

Experimental Method : X-ray

Deposition Date : 2012-10-09

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	CcbJ
ID:	E9JES0_9ACTN
AC:	E9JES0
Organism:	Streptomyces caelestis
Reign:	Bacteria
TaxID:	36816
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
D	100 %

Ligand binding site composition:

B-Factor:	52.689
Number of residues:	40
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.091	1154.250

% Hydrophobic	% Polar
38.30	61.70
According to VolSite

Ligand :

HET Code:	SAH
Formula:	C14H20N6O5S
Molecular weight:	384.411 g/mol
DrugBank ID:	DB01752
Buried Surface Area:	76.85 %
Polar Surface area:	212.38 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
-13.3719	-51.6767	-19.1578

Binding mode :

What is Poseview ?

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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
SD	CE2	TYR- 9	3.6	0	Hydrophobic	false
C2'	CD2	TYR- 9	3.85	0	Hydrophobic	false
SD	CZ	TYR- 17	4.36	0	Hydrophobic	false
CB	CZ	TYR- 17	4.13	0	Hydrophobic	false
O	OH	TYR- 17	2.95	165.76	H-Bond (Protein Donor)	false
N	OE2	GLU- 48	2.81	130.53	H-Bond (Ligand Donor)	false
N	OE2	GLU- 48	2.81	0	Ionic (Ligand Cationic)	false
N	O	GLY- 50	3.07	162.88	H-Bond (Ligand Donor)	false
O	CZ	ARG- 55	3.82	0	Ionic (Protein Cationic)	false
OXT	CZ	ARG- 55	3.36	0	Ionic (Protein Cationic)	false
O	NE	ARG- 55	2.8	158.11	H-Bond (Protein Donor)	false
OXT	NH2	ARG- 55	2.85	150.92	H-Bond (Protein Donor)	false
OXT	NE	ARG- 55	3.03	142.79	H-Bond (Protein Donor)	false
O3'	OE2	GLU- 71	2.74	155.88	H-Bond (Ligand Donor)	false
O2'	OE1	GLU- 71	2.56	157.64	H-Bond (Ligand Donor)	false
N3	N	SER- 72	3.4	121.64	H-Bond (Protein Donor)	false
C3'	CE	MET- 76	3.73	0	Hydrophobic	false
N6	OD1	ASN- 99	2.72	160.85	H-Bond (Ligand Donor)	false
N1	N	PHE- 100	2.94	162.14	H-Bond (Protein Donor)	false
DuAr	DuAr	PHE- 100	3.81	0	Aromatic Edge/Face	false
C5'	SG	CYS- 122	4.37	0	Hydrophobic	false
O	O	HOH- 415	3.16	179.96	H-Bond (Protein Donor)	false