Structure of PDB 6jt7 Chain A Binding Site BS01

Receptor Information
>6jt7 Chain A (length=1282) 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]
GSHMMEILRGSPALSAFRINKLLARFQAANLQVHNIYAEYVHFADLNAPL
NDSEQAQLTRLLQYGPALSSHTPAGKLLLVTPRPGTISPWSSKATDIAHN
CGLQQVDRLERGVAYYIEASTLTAEQWRQVAAELHDRMMETVFSSLTDAE
KLFIHHQPAPVSSVDLLGEGRQALIDANLRLGLALAEDEIDYLQEAFTKL
GRNPNDIELYMFAQANSEHCRHKIFNADWIIDGKPQPKSLFKMIKNTFET
TPDYVLSAYKDNAAVMEGSAVGRYFADHNTGRYDFHQEPAHILMKVETHN
HPTAISPWPGAATGSGGEIRDEGATGRGAKPKAGLVGFSVSNLRIPGFEQ
PWEEDFGKPERIVTALDIMTEGPLGGAAFNNEFGRPALTGYFRTYEEKVN
SHNGEELRGYHKPIMLAGGIGNIRADHVQKGEIVVGAKLIVLGGPAMNIG
LLDFASVQRDNPEMERRCQEVIDRCWQLGDANPILFIHDVGAGGLSNAMP
ELVSDGGRGGKFELRDILSDEPGMSPLEIWCNESQERYVLAVAADQLPLF
DELCKRERAPYAVIGDATEEQHLSLHDNHFDNQPIDLPLDVLLGKTPKMT
RDVQTLKAKGDALNRADITIADAVKRVLHLPTVAEKTFLVTIGDRTVTGM
VARDQMVGPWQVPVADCAVTTASLDSYYGEAMSIGERAPVALLDFAASAR
LAVGEALTNIAATQIGDIKRIKLSANWMAAAGHPGEDAGLYDAVKAVGEE
LCPQLGLTIPVGKDSMSMKTRWQEGNEQREMTSPLSLVISAFARVEDVRH
TLTPQLSTEDNALLLIDLGKGHNALGATALAQVYRQLGDKPADVRDVAQL
KGFYDAMQALVAARKLLAWHDRSDGGLLVTLAEMAFAGHCGVQVDIAALG
DDHLAALFNEELGGVIQVRAEDRDAVEALLAQYGLADCVHYLGQALAGDR
FVITANDQTVFSESRTTLRVWWAETTWQMQRLRDNPQCADQEHEAKANDT
DPGLNVKLSFDINEDIAAPYIATGARPKVAVLREQGVNSHVEMAAAFHRA
GFDAIDVHMSDLLGGRIGLGNFHALVACGGFSYGDVLGAGEGWAKSILFN
HRVRDEFETFFHRPQTLALGVCNGCQMMSNLRELIPGSELWPRFVRNHSD
RFEARFSLVEVTQSPSLLLQGMVGSQMPIAVSHGEGRVEVRDDAHLAALE
SKGLVALRYVDNFGKVTETYPANPNGSPNGITAVTTENGRVTIMMPHPER
VFRTVANSWHPENWGEDSPWMRIFRNARKQLG
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 chain6jt7 Chain A Residue 1532 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6jt7 Role of allosteric switches and adaptor domains in long-distance cross-talk and transient tunnel formation.
Resolution1.86 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 K636 L639 Q655 P663 A665 N709
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:6jt7, PDBe:6jt7, PDBj:6jt7
PDBsum6jt7
PubMed32284973
UniProtP74881|PUR4_SALTY Phosphoribosylformylglycinamidine synthase (Gene Name=purL)

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