scPDB - 1rz0 entry

Protein Data Bank Entry:

PDB ID : 1rz0

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2003-12-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Phenol 2-hydroxylase component B
ID:	Q9LAG2_GEOTM
AC:	Q9LAG2
Organism:	Geobacillus thermoglucosidasius
Reign:	Bacteria
TaxID:	1426
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
C	2 %
D	98 %

Ligand binding site composition:

B-Factor:	29.131
Number of residues:	43
Including
Standard Amino Acids:	42
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.196	691.875

% Hydrophobic	% Polar
44.88	55.12
According to VolSite

Ligand :

HET Code:	FAD
Formula:	C27H31N9O15P2
Molecular weight:	783.534 g/mol
DrugBank ID:	DB03147
Buried Surface Area:	54.51 %
Polar Surface area:	381.7 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	7
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
31.5573	-3.91487	40.4325

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
C7M	CG1	VAL- 17	4.31	0	Hydrophobic	false
N6A	O	VAL- 28	2.9	160.22	H-Bond (Ligand Donor)	false
N7A	N	GLY- 30	3.38	129.45	H-Bond (Protein Donor)	false
C2'	CE	MET- 31	3.32	0	Hydrophobic	false
C5'	CE	MET- 31	3.21	0	Hydrophobic	false
O2'	O	THR- 32	2.74	158.12	H-Bond (Ligand Donor)	false
C8	CG2	THR- 32	3.94	0	Hydrophobic	false
O4	N	ASN- 34	3.29	125.29	H-Bond (Protein Donor)	false
N5	N	ASN- 34	3.09	151.81	H-Bond (Protein Donor)	false
C6	CB	ASN- 34	4.12	0	Hydrophobic	false
O4	N	ALA- 35	2.98	151.13	H-Bond (Protein Donor)	false
N3	O	SER- 49	3.07	162.78	H-Bond (Ligand Donor)	false
O2	N	GLY- 51	2.94	159.43	H-Bond (Protein Donor)	false
O1A	NZ	LYS- 55	3.92	0	Ionic (Protein Cationic)	false
O2P	N	LYS- 55	2.98	155	H-Bond (Protein Donor)	false
O1P	N	MET- 56	2.89	147.92	H-Bond (Protein Donor)	false
O3B	O	ASN- 81	3.36	161.33	H-Bond (Ligand Donor)	false
N3A	ND2	ASN- 81	3.12	167.91	H-Bond (Protein Donor)	false
C1B	CD1	PHE- 82	3.95	0	Hydrophobic	false
C8M	CB	ALA- 83	3.74	0	Hydrophobic	false
C7M	CG	PHE- 143	3.98	0	Hydrophobic	false