Structure of PDB 3umm Chain A Binding Site BS02

Receptor Information
>3umm Chain A (length=1285) Species: 90371 (Salmonella enterica subsp. enterica serovar Typhimurium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLVPRGSHMMEILRGSPALSAFRINKLLARFQAANLQVHNIYAEYVHFAD
LNAPLNDSEQAQLTRLLQYGPALSSHTPAGKLLLVTPRPGTISPWSSKAT
DIAHNCGLQQVDRLERGVAYYIEASTLTAEQWRQVAAELHDRMMETVFSS
LTDAEKLFIHHQPAPVSSVDLLGEGRQALIDANLRLGLALAEDEIDYLQE
AFTKLGRNPNDIELYMFAQANSEHCRHKIFNADWIIDGKPQPKSLFKMIK
NTFETTPDYVLSAYKDNAAVMEGSAVGRYFADHNTGRYDFHQEPAHILMK
VETHNHPTAISPWPGAATGSGGEIRDEGATGRGAKPKAGLVGFSVSNLRI
PGFEQPWEEDFGKPERIVTALDIMTEGPLGGAAFNNEFGRPALTGYFRTY
EEKVNSHNGEELRGYHKPIMLAGGIGNIRADHVQKGEIVVGAKLIVLGGP
AMNIGDFASVQRDNPEMERRCQEVIDRCWQLGDANPILFIHDVGAGGLSN
AMPELVSDGGRGGKFELRDILSDEPGMSPLEIWCNESQERYVLAVAADQL
PLFDELCKRERAPYAVIGDATEEQHLSLHDNHFDNQPIDLPLDVLLGKTP
KMTRDVQTLKAKGDALNRADITIADAVKRVLHLPTVAEKTFLVTIGDRTV
TGMVARDQMVGPWQVPVADCAVTTASLDSYYGEAMSIGERAPVALLDFAA
SARLAVGEALTNIAATQIGDIKRIKLSANWMAAAGHPGEDAGLYDAVKAV
GEELCPQLGLTIPVGKDSMSMKTRWQEGNEQREMTSPLSLVISAFARVED
VRHTLTPQLSTEDNALLLIDLGKGHNALGATALAQVYRQLGDKPADVRDV
AQLKGFYDAMQALVAARKLLAWHDRSDGGLLVTLAEMAFAGHCGVQVDIA
ALGDDHLAALFNEELGGVIQVRAEDRDAVEALLAQYGLADCVHYLGQALA
GDRFVITANDQTVFSESRTTLRVWWAETTWQMQRLRDNPQCADQEHEAKA
NDTDPGLNVKLSFDINEDIAAPYIATGARPKVAVLREQGVNSHVEMAAAF
HRAGFDAIDVHMSDLLGGRIGLGNFHALVACGGFSYGDVLGAGEGWAKSI
LFNHRVRDEFETFFHRPQTLALGVCNGCQMMSNLRELIPGSELWPRFVRN
HSDRFEARFSLVEVTQSPSLLLQGMVGSQMPIAVSHGEGRVEVRDDAHLA
ALESKGLVALRYVDNFGKVTETYPANPNGSPNGITAVTTENGRVTIMMPH
PERVFRTVANSWHPENWGEDSPWMRIFRNARKQLG
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain3umm Chain A Residue 2005 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3umm Formylglycinamide ribonucleotide amidotransferase from Salmonella typhimurium: role of ATP complexation and the glutaminase domain in catalytic coupling
Resolution3.2 Å
Binding residue
(original residue number in PDB)		T386 G387 Y388 L652 Q668 A678 N722
Binding residue
(residue number reindexed from 1)		T394 G395 Y396 L642 Q658 A668 N712
Annotation score5
Enzymatic activity
Enzyme Commision number 6.3.5.3: phosphoribosylformylglycinamidine synthase.
Gene Ontology
Molecular Function
GO:0004642 phosphoribosylformylglycinamidine synthase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006189 'de novo' IMP biosynthetic process
GO:0006541 glutamine metabolic process
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3umm, PDBe:3umm, PDBj:3umm
PDBsum3umm
PubMed22683785
UniProtP74881|PUR4_SALTY Phosphoribosylformylglycinamidine synthase (Gene Name=purL)

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