Structure of PDB 3nzt Chain A Binding Site BS01

Receptor Information
>3nzt Chain A (length=498) Species: 119856 (Francisella tularensis subsp. tularensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDFKKINNLRGIERETLRVTDCGNLATSNHPDGLGHKLTNNSITVDFSEN
LLELITKPHDSIDKAIGELYQLSAFTLDNMHSDEIILNTSMPLSANDNDI
QEADFGSSNSGRMKRVYRKGLSARYGKIMQIISGIHYNFSFDKDLISNIA
TNKQVSISDIYFDVLNNYFEFMWLLPYLFGASPICAKTSVKNKPDYLSVL
DDKFYVGEYATSLRMSDLGSPAQKDLAISYDNVKAYVKDLIQATDDTFAD
YKRIGLYNSQGQRIQLNDGILQIENEYYSAIRPKQIAKRGERPACALYNR
GVEYVEVRVLDVDPFEPVGISKDTALFVEVMLMTCLDKDAKKYHKDIIKQ
AKQNLTAVAIQGRNPQLKLKKLDDDSEILLKDYALELFDEIEAVAKKMPK
EYLDAVEIQKRKVLDISQTPSAKIIELARQHGYKKFILDISRRVSQQFRS
YELPAAIVAKLKDQAGQSVAAEKELVANDKISLDEYINRYYKSSKGCC
Ligand information
Ligand IDAMP
InChIInChI=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
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain3nzt Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3nzt 2.0 Angstrom Crystal structure of Glutamate--Cysteine Ligase (gshA) ftom Francisella tularensis in Complex with AMP.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I56 T57 K58 P59 N139 F140 S141 I289 Y307
Binding residue
(residue number reindexed from 1)		I55 T56 K57 P58 N138 F139 S140 I286 Y304
Annotation score4
Enzymatic activity
Enzyme Commision number 6.3.2.2: glutamate--cysteine ligase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004357 glutamate-cysteine ligase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0016879 ligase activity, forming carbon-nitrogen bonds
GO:0046872 metal ion binding
Biological Process
GO:0006750 glutathione biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3nzt, PDBe:3nzt, PDBj:3nzt
PDBsum3nzt
PubMed
UniProtQ5NHS8

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