scPDB - 1q1r entry

Protein Data Bank Entry:

PDB ID : 1q1r

Resolution :1.910 Å

Experimental Method : X-ray

Deposition Date : 2003-07-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Putidaredoxin reductase
ID:	CAMA_PSEPU
AC:	P16640
Organism:	Pseudomonas putida
Reign:	Bacteria
TaxID:	303
EC Number:	1.18.1.5

Chains:

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

Ligand binding site composition:

B-Factor:	20.730
Number of residues:	58
Including
Standard Amino Acids:	53
Non Standard Amino Acids:	0
Water Molecules:	5
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.251	1451.250

% Hydrophobic	% Polar
46.05	53.95
According to VolSite

Ligand :

HET Code:	FAD
Formula:	C27H31N9O15P2
Molecular weight:	783.534 g/mol
DrugBank ID:	DB03147
Buried Surface Area:	72.93 %
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
36.809	53.3988	162.547

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
C5'	CB	LEU- 14	4.32	0	Hydrophobic	false
O1P	N	ALA- 15	3.02	161.67	H-Bond (Protein Donor)	false
O2B	OD2	ASP- 37	2.66	139.59	H-Bond (Ligand Donor)	false
O2B	OD1	ASP- 37	3.19	144.84	H-Bond (Ligand Donor)	false
N3A	N	ASP- 37	3.01	142.62	H-Bond (Protein Donor)	false
C8M	CD1	LEU- 45	3.9	0	Hydrophobic	false
C9	CB	LEU- 45	3.84	0	Hydrophobic	false
C7M	CB	LEU- 48	3.95	0	Hydrophobic	false
C6	CB	SER- 49	4.4	0	Hydrophobic	false
C7M	CB	SER- 49	4.02	0	Hydrophobic	false
O4	NZ	LYS- 50	2.78	151.62	H-Bond (Protein Donor)	false
N5	NZ	LYS- 50	3.27	124.43	H-Bond (Protein Donor)	false
N6A	O	VAL- 83	2.93	163.55	H-Bond (Ligand Donor)	false
N1A	N	VAL- 83	2.88	174.15	H-Bond (Protein Donor)	false
C7M	CG	LEU- 133	3.83	0	Hydrophobic	false
O1A	CZ	ARG- 134	3.75	0	Ionic (Protein Cationic)	false
O1A	NH2	ARG- 134	2.9	155.48	H-Bond (Protein Donor)	false
C8M	CD	ARG- 134	3.67	0	Hydrophobic	false
C6	CD1	ILE- 160	3.31	0	Hydrophobic	false
C9A	CD1	ILE- 160	4.19	0	Hydrophobic	false
O3'	OD1	ASP- 284	2.65	149.87	H-Bond (Ligand Donor)	false
O3'	OD2	ASP- 284	3.24	146.86	H-Bond (Ligand Donor)	false
O2P	N	ASP- 284	2.93	164.46	H-Bond (Protein Donor)	false
N1	N	VAL- 302	3.38	137.25	H-Bond (Protein Donor)	false
O2	N	VAL- 302	2.81	163.43	H-Bond (Protein Donor)	false
C2'	CG2	VAL- 302	3.87	0	Hydrophobic	false
C4'	CG2	VAL- 302	4.42	0	Hydrophobic	false
C5'	CB	ALA- 305	3.68	0	Hydrophobic	false
O2P	O	HOH- 754	2.76	179.98	H-Bond (Protein Donor)	false
O1P	O	HOH- 756	2.77	156.91	H-Bond (Protein Donor)	false
O3B	O	HOH- 788	2.75	159.63	H-Bond (Protein Donor)	false
O1A	O	HOH- 865	2.52	146.42	H-Bond (Protein Donor)	false