scPDB - 1wlv entry

Protein Data Bank Entry:

PDB ID : 1wlv

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2004-06-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Phenylacetic acid degradation protein PaaI
ID:	Q5SJP3_THET8
AC:	Q5SJP3
Organism:	Thermus thermophilus
Reign:	Bacteria
TaxID:	300852
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	21 %
C	42 %
D	16 %
H	21 %

Ligand binding site composition:

B-Factor:	22.018
Number of residues:	41
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.094	1353.375

% Hydrophobic	% Polar
47.13	52.87
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	52.93 %
Polar Surface area:	426.11 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	18

Mass center Coordinates

X	Y	Z
19.867	25.0921	-8.92167

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
CDP	CG2	VAL- 62	4.12	0	Hydrophobic	false
CEP	CG2	VAL- 62	4.03	0	Hydrophobic	false
C6P	CG2	VAL- 62	3.85	0	Hydrophobic	false
S1P	CB	VAL- 62	3.91	0	Hydrophobic	false
N4P	O	ALA- 63	3.22	166.02	H-Bond (Ligand Donor)	false
S1P	CB	ALA- 63	4.25	0	Hydrophobic	false
CDP	CD1	LEU- 64	3.61	0	Hydrophobic	false
N8P	O	TYR- 70	3.36	141.76	H-Bond (Ligand Donor)	false
C6P	CB	TYR- 70	3.9	0	Hydrophobic	false
OAP	O	PHE- 71	2.68	143.42	H-Bond (Ligand Donor)	false
O7A	CZ	ARG- 72	3.76	0	Ionic (Protein Cationic)	false
O9A	CZ	ARG- 72	3.76	0	Ionic (Protein Cationic)	false
O7A	NH2	ARG- 72	3.14	137.26	H-Bond (Protein Donor)	false
O9A	NE	ARG- 72	2.83	168.72	H-Bond (Protein Donor)	false
C4B	CG	ARG- 72	4.02	0	Hydrophobic	false
C5B	CB	SER- 90	3.72	0	Hydrophobic	false
O4A	OG	SER- 90	2.76	152.96	H-Bond (Protein Donor)	false
O1A	N	ARG- 91	2.84	170.61	H-Bond (Protein Donor)	false
O2A	CZ	ARG- 91	3.27	0	Ionic (Protein Cationic)	false
O4A	N	ARG- 92	2.75	161.52	H-Bond (Protein Donor)	false
O5A	NH1	ARG- 92	3.09	136	H-Bond (Protein Donor)	false
CCP	CG2	THR- 93	4.09	0	Hydrophobic	false
O9A	NZ	LYS- 105	3.17	142.89	H-Bond (Protein Donor)	false
O9A	NZ	LYS- 105	3.17	0	Ionic (Protein Cationic)	false
CCP	CE2	PHE- 115	4.14	0	Hydrophobic	false
CEP	CD1	PHE- 115	3.93	0	Hydrophobic	false
CDP	CG	PHE- 115	3.78	0	Hydrophobic	false
CEP	CD2	LEU- 117	4.08	0	Hydrophobic	false
O5P	O	HOH- 2005	3.12	179.96	H-Bond (Protein Donor)	false