Structure of PDB 6lym Chain A Binding Site BS01

Receptor Information
>6lym Chain A (length=1281) Species: 99287 (Salmonella enterica subsp. enterica serovar Typhimurium str. LT2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMMEILRGSPALSAFRINKLLARFQAANLQVHNIYAEYVHFADLNAPL
NDSEQAQLTRLLQYGPALSSHTPAGKLLLVTPRPGTISPWSSKATDIAHN
CGLQQVDRLERGVAYYIEASTLTAEQWRQVAAELHDRMMETVFSSLTDAE
KLFIHHQPAPVSSVDLLGEGRQALIDANLRLGLALAEDEIDYLQEAFTKL
GRNPNDIELYMFAQANSEHCRHKIFNADWIIDGKPQPKSLFKMIKNTFET
TPDYVLSAYKDNAAVMEGSAVGRYFADHNTGRYDFHQEPAHILMKVETHN
HPTAISPWPGAATGSGGEIRDEGATGRGAKPKAGLVGFSVSNLRIPGFEQ
PWEEDFGKPERIVTALDIMTEGPLGGAAFNNEFGRPALTGYFRTYEEKVN
SHNGEELRGYHKPIMLAGGIGNIRADHVQKGEIVVGAKLIVLGGPAMNIG
LDFASVQRDNPEMERRCQEVIDRCWQLGDANPILFIHDVGAGGLSNAMPE
LVSDGGRGGKFELRDILSDEPGMSPLEIWCNESQERYVLAVAADQLPLFD
ELCKRERAPYAVIGDATEEQHLSLHDNHFDNQPIDLPLDVLLGKTPKMTR
DVQTLKAKGDALNRADITIADAVKRVLHLPTVAEKTFLVTIGARTVTGMV
ARDQMVGPWQVPVADCAVTTASLDSYYGEAMSIGERAPVALLDFAASARL
AVGEALTNIAATQIGDIKRIKLSANWMAAAGHPGEDAGLYDAVKAVGEEL
CPQLGLTIPVGKDSMSMKTRWQEGNEQREMTSPLSLVISAFARVEDVRHT
LTPQLSTEDNALLLIDLGKGHNALGATALAQVYRQLGDKPADVRDVAQLK
GFYDAMQALVAARKLLAWHDRSDGGLLVTLAEMAFAGHCGVQVDIAALGD
DHLAALFNEELGGVIQVRAEDRDAVEALLAQYGLADCVHYLGQALAGDRF
VITANDQTVFSESRTTLRVWWAETTWQMQRLRDNPQCADQEHEAKANDTD
PGLNVKLSFDINEDIAAPYIATGARPKVAVLREQGVNSHVEMAAAFHRAG
FDAIDVHMSDLLGGRIGLGNFHALVACGGFSYGDVLGAGEGWAKSILFNH
RVRDEFETFFHRPQTLALGVCNGCQMMSNLRELIPGSELWPRFVRNHSDR
FEARFSLVEVTQSPSLLLQGMVGSQMPIAVSHGEGRVEVRDDAHLAALES
KGLVALRYVDNFGKVTETYPANPNGSPNGITAVTTENGRVTIMMPHPERV
FRTVANSWHPENWGEDSPWMRIFRNARKQLG
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 chain6lym Chain A Residue 1301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6lym Mechanism of Coordinated Gating and Signal Transduction in Purine Biosynthetic Enzyme Formylglycinamidine Synthetase.
Resolution2.46 Å
Binding residue
(original residue number in PDB)		V333 T386 G387 Y388 K649 L652 Q668 P676 A678 N722
Binding residue
(residue number reindexed from 1)		V336 T389 G390 Y391 K635 L638 Q654 P662 A664 N708
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6lym, PDBe:6lym, PDBj:6lym
PDBsum6lym
PubMed
UniProtP74881|PUR4_SALTY Phosphoribosylformylglycinamidine synthase (Gene Name=purL)

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