scPDB - 4h4e entry

Protein Data Bank Entry:

PDB ID : 4h4e

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2012-09-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	4-hydroxy-3-methylbut-2-enyl diphosphate reductase
ID:	ISPH_ECOLI
AC:	P62623
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	20.614
Number of residues:	32
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.729	266.625

% Hydrophobic	% Polar
46.84	53.16
According to VolSite

Ligand :

HET Code:	10G
Formula:	C5H9O7P2S
Molecular weight:	275.133 g/mol
DrugBank ID:	-
Buried Surface Area:	78.27 %
Polar Surface area:	180.2 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	1
Rings:	0
Aromatic rings:	0
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
3.43107	-0.5606	-15.9976

Binding mode :

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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
C6	CG2	VAL- 15	3.39	0	Hydrophobic	false
O13	ND1	HIS- 41	2.79	158.9	H-Bond (Protein Donor)	false
O9	N	HIS- 41	2.67	177.78	H-Bond (Protein Donor)	false
C4	CB	ALA- 73	3.57	0	Hydrophobic	false
O11	NE2	HIS- 74	3.29	131.22	H-Bond (Protein Donor)	false
O9	NE2	HIS- 74	3.02	148.72	H-Bond (Protein Donor)	false
S2	CG2	VAL- 99	3.56	0	Hydrophobic	false
O13	NE2	HIS- 124	2.98	167.46	H-Bond (Protein Donor)	false
S2	CB	THR- 167	4.45	0	Hydrophobic	false
C1	CG2	THR- 168	3.92	0	Hydrophobic	false
O10	OG	SER- 225	2.63	148.69	H-Bond (Protein Donor)	false
O13	N	SER- 226	2.66	165.39	H-Bond (Protein Donor)	false
O15	ND2	ASN- 227	2.86	164.46	H-Bond (Protein Donor)	false
O15	N	ASN- 227	2.74	162.94	H-Bond (Protein Donor)	false
C6	CB	ALA- 268	4.2	0	Hydrophobic	false
O10	OG	SER- 269	2.82	156.6	H-Bond (Protein Donor)	false
C6	CB	SER- 269	4.27	0	Hydrophobic	false