Structure of PDB 7t29 Chain A Binding Site BS01

Receptor Information
>7t29 Chain A (length=453) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHHHMQLSSLTAVSPVDGRYAGKTSSLRPIFSEYGLIRFRVMVEVRWL
QRLAAHAGIPEVAPFSAEANALLDSLASDFQLEHAERIKEIERTTNHDVK
AVEYLLKEQAAKLPELAAVSEFIHFACTSEDINNLSHALMLREGRDSVLL
PLMRQIAEAIRELAVKLADVPMLSRTHGQPASPTTLGKELANVVYRLERQ
IKQVAGIELLGKINGAVGNYNAHLSAYPEVDWEANARQFIEGDLGLTFNP
YTTQIEPHDYIAELFDAIARFNTILIDFDRDVWGYISLGYFKQKTVAGEI
GVNPIDFENSEGNLGIANALFQHLASKLPISRWQRDLTDSTVLRNLGVGI
AHSIIAYEASLKGIGKLELNAQRIAEDLDACWEVLAEPVQTVMRRYGVEN
PYEKLKELTRGISAEALQTFIEELAIPAEAKVELKKLTPAGYVGNAAAQA
KRI
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 chain7t29 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7t29 Crystal Structure of Adenylosuccinate lyase (ASL) from Pseudomonas aeruginosa complexed with AMP
Resolution1.5 Å
Binding residue
(original residue number in PDB)		H91 D92 Q248 R336 L338 S341 T342 R345
Binding residue
(residue number reindexed from 1)		H97 D98 Q254 R335 L337 S340 T341 R344
Annotation score5
Enzymatic activity
Enzyme Commision number 4.3.2.2: adenylosuccinate lyase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004018 N6-(1,2-dicarboxyethyl)AMP AMP-lyase (fumarate-forming) activity
GO:0016829 lyase activity
GO:0070626 (S)-2-(5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido) succinate lyase (fumarate-forming) activity
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006188 IMP biosynthetic process
GO:0006189 'de novo' IMP biosynthetic process
GO:0009152 purine ribonucleotide biosynthetic process
GO:0044208 'de novo' AMP 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:7t29, PDBe:7t29, PDBj:7t29
PDBsum7t29
PubMed
UniProtQ9I0K9|PUR8_PSEAE Adenylosuccinate lyase (Gene Name=purB)

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