Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T86152 Target Info
Target Name Bacterial NH(3)-dependent NAD(+) synthetase (Bact nadE)
Synonyms efg; Nitrogen-regulatory protein; Nicotinamide adenine dinucleotide synthetase; NadE; NAD+ synthetase; NAD+ synthase; NAD(+)-synthetase; NAD synthetase; NAD synthase; Diphosphopyridine nucleotide synthetase
Target Type Literature-reported Target
Gene Name Bact nadE
Biochemical Class Carbon-nitrogen ligase
UniProt ID
NADE_ECOLI
Ligand General Information  Top
Ligand Name Adenosine monophosphate Ligand Info
Canonical SMILES C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
InChI 1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKey UDMBCSSLTHHNCD-KQYNXXCUSA-N
PubChem Compound ID 6083
Drug Binding Sites of Target  Top
PDB ID: 1WXI      E.coli NAD Synthetase, AMP.PP
Method X-ray diffraction Resolution 1.70 Å Mutation No [1]
PDB Sequence
TLQQQIIKAL
11
GAKPQINAEE
21
EIRRSVDFLK
31
SYLQTYPFIK
41
SLVLGISGGQ
51

DSTLAGKLCQ
61
MAINELRLET
71
GNESLQFIAV
81
RLPYGVQADE
91
QDCQDAIAFI
101

QPDRVLTVNI
111
KGAVLASEQA
121
LREAGIELSD
131
FVRGNEKARE
141
RMKAQYSIAG
151

MTSGVVVGTD
161
HAAEAITGFF
171
TKYGDGGTDI
181
NPLYRLNKRQ
191
GKQLLAALAC
201

PEHLYKKADE
224
VALGVTYDNI
234
DDYLEGKNVP
244
QQVARTIENW
254
YLKTEHKRRP
264

PITVFDDFWK
274
K
Residue
Distance (Å)
LEU45
4.169
GLY46
2.676
ILE47
3.120
SER48
3.503
ASP52
4.447
SER53
3.608
VAL81
3.724
ARG82
3.204
LEU83
3.308
PRO84
4.577
GLN88
3.117
PHE132
3.971
ASN136
3.551
Residue
Distance (Å)
ARG140
2.739
ARG142
3.457
THR160
2.676
GLU165
3.246
PHE170
4.774
PHE171
3.570
THR172
3.429
LYS173
2.771
ASP176
3.389
LYS257
4.897
HIS260
3.353
LYS261
3.174
ILE266
4.092
PDB ID: 1WXE      E.coli NAD Synthetase, AMP
Method X-ray diffraction Resolution 1.90 Å Mutation No [1]
PDB Sequence
TLQQQIIKAL
11
GAKPQINAEE
21
EIRRSVDFLK
31
SYLQTYPFIK
41
SLVLGISGGQ
51

DSTLAGKLCQ
61
MAINELRLET
71
GNESLQFIAV
81
RLPYGVQADE
91
QDCQDAIAFI
101

QPDRVLTVNI
111
KGAVLASEQA
121
LREAGIELSD
131
FVRGNEKARE
141
RMKAQYSIAG
151

MTSGVVVGTD
161
HAAEAITGFF
171
TKYGDGGTDI
181
NPLYRLNKRQ
191
GKQLLAALAC
201

PEHLYKEVAL
227
GVTYDNIDDY
237
LEGKNVPQQV
247
ARTIENWYLK
257
TEHKRRPPIT
267

VFDDFWKK
Residue
Distance (Å)
TYR33
2.554
TYR37
3.742
PHE39
4.028
ILE40
4.777
LEU45
4.219
GLY46
2.723
ILE47
3.132
SER48
3.501
ASP52
4.401
SER53
3.625
VAL81
3.594
ARG82
4.166
LEU83
3.084
Residue
Distance (Å)
PRO84
4.434
GLN88
3.772
ARG142
3.544
TYR147
3.288
ALA150
4.043
GLY151
3.991
GLY155
3.402
VAL156
3.674
VAL157
4.200
THR160
2.783
ASP176
3.616
ASP180
2.576
References  Top
REF 1 Structures of Escherichia coli NAD synthetase with substrates and products reveal mechanistic rearrangements. J Biol Chem. 2005 Apr 15;280(15):15131-40.

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