Structure of PDB 6jt8 Chain A Binding Site BS01

Receptor Information
>6jt8 Chain A (length=1288) 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
AMNIGLGLDFASVQRDNPEMERRCQEVIDRCWQLGDANPILFIHDVGAGG
LSNAMPELVSDGGRGGKFELRDILSDEPGMSPLEIWCNESQERYVLAVAA
DQLPLFDELCKRERAPYAVIGDATEEQHLSLHDNHFDNQPIDLPLDVLLG
KTPKMTRDVQTLKAKGDALNRADITIADAVKRVLHLPTVAEKTFLVTIGD
RTVTGMVARDQMVGPWQVPVADCAVTTASLDSYYGEAMSIGERAPVALLD
FAASARLAVGEALTNIAATQIGDIKRIKLSANWMAAAGHPGEDAGLYDAV
KAVGEELCPQLGLTIPVGKDSMSMKTRWQEGNEQREMTSPLSLVISAFAR
VEDVRHTLTPQLSTEDNALLLIDLGKGHNALGATALAQVYRQLGDKPADV
RDVAQLKGFYDAMQALVAARKLLAWHDRSDGGLLVTLAEMAFAGHCGVQV
DIAALGDDHLAALFNEELGGVIQVRAEDRDAVEALLAQYGLADCVHYLGQ
ALAGDRFVITANDQTVFSESRTTLRVWWAETTWQMQRLRDNPQCADQEHE
AKANDTDPGLNVKLSFDINEDIAAPYIATGARPKVAVLREQGVNSHVEMA
AAFHRAGFDAIDVHMSDLLGGRIGLGNFHALVACGGFSYGDVLGAGEGWA
KSILFNHRVRDEFETFFHRPQTLALGVCNGCQMMSNLRELIPGSELWPRF
VRNHSDRFEARFSLVEVTQSPSLLLQGMVGSQMPIAVSHGEGRVEVRDDA
HLAALESKGLVALRYVDNFGKVTETYPANPNGSPNGITAVTTENGRVTIM
MPHPERVFRTVANSWHPENWGEDSPWMRIFRNARKQLG
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 chain6jt8 Chain A Residue 1312 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6jt8 Role of allosteric switches and adaptor domains in long-distance cross-talk and transient tunnel formation.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		T386 G387 Y388 K649 L652 Q668 P676 A678 N722
Binding residue
(residue number reindexed from 1)		T394 G395 Y396 K642 L645 Q661 P669 A671 N715
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:6jt8, PDBe:6jt8, PDBj:6jt8
PDBsum6jt8
PubMed32284973
UniProtP74881|PUR4_SALTY Phosphoribosylformylglycinamidine synthase (Gene Name=purL)

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