scPDB - 2vq3 entry

Protein Data Bank Entry:

PDB ID : 2vq3

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2008-03-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Metalloreductase STEAP3
ID:	STEA3_HUMAN
AC:	Q658P3
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	2 %
B	98 %

Ligand binding site composition:

B-Factor:	18.147
Number of residues:	43
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.746	438.750

% Hydrophobic	% Polar
61.54	38.46
According to VolSite

Ligand :

HET Code:	NAP
Formula:	C21H25N7O17P3
Molecular weight:	740.381 g/mol
DrugBank ID:	DB03461
Buried Surface Area:	60.08 %
Polar Surface area:	405.54 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	5
Rings:	5
Aromatic rings:	3
Anionic atoms:	4
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
15.5772	-10.413	52.5766

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
O3B	N	SER- 36	2.88	128.67	H-Bond (Protein Donor)	false
O2B	OG	SER- 36	2.83	150.19	H-Bond (Protein Donor)	false
C2B	CB	SER- 36	4.23	0	Hydrophobic	false
O2A	N	ASP- 38	3.14	155.2	H-Bond (Protein Donor)	false
O1N	N	PHE- 39	2.73	157.39	H-Bond (Protein Donor)	false
C5D	CB	PHE- 39	4.32	0	Hydrophobic	false
C3N	CB	PHE- 39	4.42	0	Hydrophobic	false
DuAr	DuAr	PHE- 39	3.81	0	Aromatic Face/Face	false
O3X	OG	SER- 58	2.56	173.73	H-Bond (Protein Donor)	false
O1X	NE	ARG- 59	3.42	159.59	H-Bond (Protein Donor)	false
O1X	N	ARG- 59	3.23	163.05	H-Bond (Protein Donor)	false
O2X	NH2	ARG- 59	2.99	141.06	H-Bond (Protein Donor)	false
O2X	NE	ARG- 59	3.18	136.76	H-Bond (Protein Donor)	false
O3X	N	ARG- 59	3.36	135.22	H-Bond (Protein Donor)	false
O2X	CZ	ARG- 59	3.5	0	Ionic (Protein Cationic)	false
DuAr	CZ	ARG- 59	3.39	16.26	Pi/Cation	false
C4B	CG1	VAL- 91	4.36	0	Hydrophobic	false
C1B	CG1	VAL- 91	3.38	0	Hydrophobic	false
C5B	CE2	PHE- 92	3.98	0	Hydrophobic	false
C5D	CE2	PHE- 92	4.01	0	Hydrophobic	false
C3D	CE1	PHE- 92	3.52	0	Hydrophobic	false
DuAr	DuAr	HIS- 95	3.4	0	Aromatic Face/Face	false
N6A	OG	SER- 98	3.44	136.21	H-Bond (Ligand Donor)	false
C4D	CG2	VAL- 114	4.33	0	Hydrophobic	false
O2D	N	ASN- 116	2.85	166	H-Bond (Protein Donor)	false
C5N	CB	ASN- 116	4.09	0	Hydrophobic	false
O7N	N	ALA- 151	2.95	159.12	H-Bond (Protein Donor)	false
C4N	CD1	LEU- 206	3.91	0	Hydrophobic	false
N7A	O	HOH- 2023	3.04	179.94	H-Bond (Protein Donor)	false