scPDB - 4k5s entry

Protein Data Bank Entry:

PDB ID : 4k5s

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2013-04-15

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Oxygenase
ID:	Q194P4_STRAA
AC:	Q194P4
Organism:	Streptomyces argillaceus
Reign:	Bacteria
TaxID:	41951
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	19.208
Number of residues:	42
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	FAD
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.843	702.000

% Hydrophobic	% Polar
47.60	52.40
According to VolSite

Ligand :

HET Code:	PM0
Formula:	C53H70O24
Molecular weight:	1091.109 g/mol
DrugBank ID:	-
Buried Surface Area:	38.59 %
Polar Surface area:	360.7 Å2

Number of
H-Bond Acceptors:	24
H-Bond Donors:	8
Rings:	9
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
5.71722	17.7233	-9.98042

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
CBP	CB	ALA- 55	3.51	0	Hydrophobic	false
CBM	CD2	LEU- 83	4.11	0	Hydrophobic	false
CBP	CD2	LEU- 83	3.86	0	Hydrophobic	false
CBF	CB	PRO- 84	4.22	0	Hydrophobic	false
CAQ	CG	PRO- 84	4.07	0	Hydrophobic	false
CAU	CG	PRO- 84	4.35	0	Hydrophobic	false
CAX	CD1	PHE- 89	4.01	0	Hydrophobic	false
CBV	CZ	PHE- 89	3.62	0	Hydrophobic	false
CCJ	CG	PHE- 89	3.94	0	Hydrophobic	false
CCK	CD2	PHE- 89	3.54	0	Hydrophobic	false
CAV	CE1	PHE- 89	3.88	0	Hydrophobic	false
CBP	CD2	LEU- 107	4.09	0	Hydrophobic	false
CCD	CB	ARG- 203	3.93	0	Hydrophobic	false
CCH	CB	ARG- 204	4.33	0	Hydrophobic	false
OCI	N	TRP- 205	3.08	176.98	H-Bond (Protein Donor)	false
CCK	CB	TRP- 205	4.12	0	Hydrophobic	false
CCA	CB	TRP- 205	3.49	0	Hydrophobic	false
CAK	CG2	ILE- 212	4.33	0	Hydrophobic	false
CAI	CG2	VAL- 214	4.41	0	Hydrophobic	false
CAK	CG2	VAL- 214	3.41	0	Hydrophobic	false
CBU	CG2	VAL- 214	3.71	0	Hydrophobic	false
CBV	CG2	VAL- 214	3.97	0	Hydrophobic	false
CBX	CG1	VAL- 214	3.9	0	Hydrophobic	false
CCD	CB	ALA- 216	4.32	0	Hydrophobic	false
OAN	NE	ARG- 225	2.94	138.91	H-Bond (Protein Donor)	false
OAN	NH2	ARG- 225	2.75	146.95	H-Bond (Protein Donor)	false
OBZ	NE	ARG- 225	3.03	130.21	H-Bond (Protein Donor)	false
CAF	CG1	VAL- 227	4.44	0	Hydrophobic	false
CAK	CG1	VAL- 227	3.66	0	Hydrophobic	false
CAK	CD1	ILE- 229	4.14	0	Hydrophobic	false
CAF	CZ	PHE- 272	3.72	0	Hydrophobic	false
CAF	CB	PRO- 299	4.3	0	Hydrophobic	false
CAF	C7M	FAD- 601	4.31	0	Hydrophobic	false
OAE	O	HOH- 1176	3.12	145.18	H-Bond (Protein Donor)	false