Target Information

Target General Information

Target ID

T88126 (Former ID: TTDR00348)

Target Name

Bacterial Nicotinate-nucleotide adenylyltransferase (Bact nadD)

Synonyms

nadD of Escherichia coli (strain K12); Nicotinate mononucleotide adenylyltransferase of Escherichia coli (strain K12); NaMN adenylyltransferase of Escherichia coli (strain K12); Deamido-NAD(+)Nicotinate-nucleotide adenylyltransferase pyrophosphorylase of Escherichia coli (strain K12); Deamido-NAD(+) pyrophosphorylase of Escherichia coli (strain K12); Deamido-NAD(+) diphosphorylase of Escherichia coli (strain K12)

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Gene Name

Bact nadD

Target Type

Patented-recorded target

[1]

Function

Catalyzes the reversible adenylation of nicotinate mononucleotide (namn) to nicotinic acid adenine dinucleotide (naad).

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BioChemical Class

Kinase

UniProt ID

NADD_ECOLI

EC Number

EC 2.7.7.18

Sequence

MKSLQALFGGTFDPVHYGHLKPVETLANLIGLTRVTIIPNNVPPHRPQPEANSVQRKHML
ELAIADKPLFTLDERELKRNAPSYTAQTLKEWRQEQGPDVPLAFIIGQDSLLTFPTWYEY
ETILDNAHLIVCRRPGYPLEMAQPQYQQWLEDHLTHNPEDLHLQPAGKIYLAETPWFNIS
ATIIRERLQNGESCEDLLPEPVLTYINQQGLYR

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3D Structure

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PDB

Drug Binding Sites of Target

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Ligand Name: Xenon

Ligand Info

Structure Description

Crystal structure of E. coli Nicotinic acid mononucleotide adenylyltransferase

PDB:1K4K

Method

X-ray diffraction

Resolution

2.00 Å

Mutation

[3]

PDB Sequence

MKSLQALFGG

¹⁰

TFDPVHYGHL

²⁰

KPVETLANLI

³⁰

GLTRVTIIPN

⁴⁰

NVPPHRPQPE

⁵⁰

ANSVQRKHML

⁶⁰

ELAIADKPLF

⁷⁰

TLDERELKRN

⁸⁰

APSYTAQTLK

⁹⁰

EWRQEQGPDV

¹⁰⁰

PLAFIIGQDS

¹¹⁰

LLTFPTWYEY

¹²⁰

ETILDNAHLI

¹³⁰

VCRRPGYPLE

¹⁴⁰

MAQPQYQQWL

¹⁵⁰

EDHLTHNPED

¹⁶⁰

LHLQPAGKIY

¹⁷⁰

LAETPWFNIS

¹⁸⁰

ATIIRERLQN

¹⁹⁰

GESCEDLLPE

²⁰⁰

PVLTYINQQG

²¹⁰

LYR

Residue

Distance (Å)

LEU7

4.295

PHE8

3.716

GLY9

4.410

PHE12

4.274

VAL15

3.711

HIS19

4.259

LEU20

3.097

ILE37

3.201

Residue

Distance (Å)

ILE38

4.106

LEU60

4.111

ILE64

4.063

PHE70

4.604

THR85

4.701

THR88

4.064

PHE104

3.654

Ligand Name: Nicotinamide-Adenine-Dinucleotide

Ligand Info

Structure Description

Crystal structure of E.coli nicotinic acid mononucleotide adenylyltransferase complexed to deamido-NAD

PDB:1K4M

Method

X-ray diffraction

Resolution

1.90 Å

Mutation

[3]

PDB Sequence

MKSLQALFGG

¹⁰

TFDPVHYGHL

²⁰

KPVETLANLI

³⁰

GLTRVTIIPN

⁴⁰

NVPPHRPQPE

⁵⁰

ANSVQRKHML

⁶⁰

ELAIADKPLF

⁷⁰

TLDERELKRN

⁸⁰

APSYTAQTLK

⁹⁰

EWRQEQGPDV

¹⁰⁰

PLAFIIGQDS

¹¹⁰

LLTFPTWYEY

¹²⁰

ETILDNAHLI

¹³⁰

VCRRPGYPLE

¹⁴⁰

MAQPQYQQWL

¹⁵⁰

EDHLTHNPED

¹⁶⁰

LHLQPAGKIY

¹⁷⁰

LAETPWFNIS

¹⁸⁰

ATIIRERLQN

¹⁹⁰

GESCEDLLPE

²⁰⁰

PVLTYINQQG

²¹⁰

LYR

Residue

Distance (Å)

PHE8

3.673

GLY9

3.183

GLY10

3.362

THR11

2.907

PHE12

3.022

HIS16

3.945

GLY18

3.328

HIS19

3.595

PRO22

4.204

ILE38

4.622

ASN40

2.954

HIS45

2.836

ARG46

2.918

GLU76

4.521

SER83

4.913

TYR84

3.550

THR85

3.073

Residue

Distance (Å)

ALA86

4.504

PHE104

3.553

ILE105

4.207

ILE106

3.242

GLY107

3.019

GLN108

4.773

ASP109

2.637

SER110

2.992

THR116

4.733

TRP117

3.018

TYR118

2.835

CYS132

4.770

ARG133

3.786

ARG134

3.344

PHE177

3.124

ILE179

2.798

Click to View More Binding Site Information of This Target with Different Ligands

Different Human System Profiles of Target	Top
Human Similarity Proteins of target is determined by comparing the sequence similarity of all human proteins with the target based on BLAST. The similarity proteins for a target are defined as the proteins with E-value < 0.005 and outside the protein families of the target. A target that has fewer human similarity proteins outside its family is commonly regarded to possess a greater capacity to avoid undesired interactions and thus increase the possibility of finding successful drugs (Brief Bioinform, 21: 649-662, 2020). Human Similarity Proteins

Different Human System Profiles of Target

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Human Similarity Proteins of target is determined by comparing the sequence similarity of all human proteins with the target based on BLAST. The similarity proteins for a target are defined as the proteins with E-value < 0.005 and outside the protein families of the target.

A target that has fewer human similarity proteins outside its family is commonly regarded to possess a greater capacity to avoid undesired interactions and thus increase the possibility of finding successful drugs (Brief Bioinform, 21: 649-662, 2020).

Human Similarity Proteins

There is no similarity protein (E value < 0.005) for this target

Drug Property Profile of Target

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(1) Molecular Weight (mw) based Drug Clustering

(2) Octanol/Water Partition Coefficient (xlogp) based Drug Clustering

(3) Hydrogen Bond Donor Count (hbonddonor) based Drug Clustering

(4) Hydrogen Bond Acceptor Count (hbondacc) based Drug Clustering

(5) Rotatable Bond Count (rotbonds) based Drug Clustering

(6) Topological Polar Surface Area (polararea) based Drug Clustering

"RO5" indicates the cutoff set by lipinski's rule of five; "D123AB" colored in GREEN denotes the no violation of any cutoff in lipinski's rule of five; "D123AB" colored in PURPLE refers to the violation of only one cutoff in lipinski's rule of five; "D123AB" colored in BLACK represents the violation of more than one cutoffs in lipinski's rule of five

Target Poor or Non Binders

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Target Poor or Non Binders

Target Poor or Non Binders Info

References

Top

REF 1

How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.

REF 2

Targeting NAD biosynthesis in bacterial pathogens. US8785499.

REF 3

Crystal structures of E. coli nicotinate mononucleotide adenylyltransferase and its complex with deamido-NAD. Structure. 2002 Jan;10(1):69-79.

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