scPDB - 4cy8 entry

Protein Data Bank Entry:

PDB ID : 4cy8

Resolution :2.030 Å

Experimental Method : X-ray

Deposition Date : 2014-04-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	2-hydroxybiphenyl-3-monooxygenase
ID:	O06647_9PSED
AC:	O06647
Organism:	Pseudomonas nitroreducens
Reign:	Bacteria
TaxID:	46680
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	32.962
Number of residues:	60
Including
Standard Amino Acids:	54
Non Standard Amino Acids:	0
Water Molecules:	6
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.531	1964.250

% Hydrophobic	% Polar
48.97	51.03
According to VolSite

Ligand :

HET Code:	FDA
Formula:	C27H33N9O15P2
Molecular weight:	785.550 g/mol
DrugBank ID:	-
Buried Surface Area:	65.38 %
Polar Surface area:	381.04 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	9
Rings:	6
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
12.4208	10.126	-63.3948

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
O3B	N	ALA- 14	3.23	158.21	H-Bond (Protein Donor)	false
C4'	CG	PRO- 16	4.32	0	Hydrophobic	false
O1P	N	ALA- 17	3.03	159.13	H-Bond (Protein Donor)	false
O2B	OD1	ASN- 36	2.61	158.72	H-Bond (Ligand Donor)	false
N3A	N	ARG- 37	3.21	138.67	H-Bond (Protein Donor)	false
O2A	NH1	ARG- 46	3.47	133.73	H-Bond (Protein Donor)	false
O2A	CZ	ARG- 46	3.98	0	Ionic (Protein Cationic)	false
C9A	CB	SER- 47	4.15	0	Hydrophobic	false
C2'	CB	SER- 47	4.13	0	Hydrophobic	false
O4	N	HIS- 48	3.14	170.82	H-Bond (Protein Donor)	false
N3	O	ILE- 49	3.11	147.68	H-Bond (Ligand Donor)	false
O4	N	ILE- 49	2.9	163.94	H-Bond (Protein Donor)	false
O2'	OE1	GLN- 120	2.82	157.54	H-Bond (Ligand Donor)	false
O4'	NE2	GLN- 120	3.04	147.29	H-Bond (Protein Donor)	false
N6A	O	TYR- 144	3.11	167.33	H-Bond (Ligand Donor)	false
N1A	N	TYR- 144	2.94	172.68	H-Bond (Protein Donor)	false
C8M	CB	TRP- 293	4.13	0	Hydrophobic	false
O3'	OD1	ASP- 313	2.84	171.94	H-Bond (Ligand Donor)	false
C5'	CB	ASP- 313	4.09	0	Hydrophobic	false
O2P	N	ASP- 313	2.84	163.31	H-Bond (Protein Donor)	false
C6	CB	PRO- 320	3.85	0	Hydrophobic	false
C9A	CB	PRO- 320	4.28	0	Hydrophobic	false
C7	CG	PRO- 320	4.03	0	Hydrophobic	false
N1	N	LEU- 326	3.06	174.26	H-Bond (Protein Donor)	false
C2'	CB	LEU- 326	4.02	0	Hydrophobic	false
O2	N	ASN- 327	3.24	144.37	H-Bond (Protein Donor)	false
C5'	CB	SER- 329	4.42	0	Hydrophobic	false
O1P	O	HOH- 2007	2.55	162.16	H-Bond (Protein Donor)	false
O2A	O	HOH- 2038	2.82	179.95	H-Bond (Protein Donor)	false
O2P	O	HOH- 2152	2.79	179.97	H-Bond (Protein Donor)	false
O1A	O	HOH- 2157	2.67	160.15	H-Bond (Protein Donor)	false