Structure of PDB 4mgh Chain A Binding Site BS01

Receptor Information
>4mgh Chain A (length=1284) 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]
GLVPRGSHMMEILRGSPALSAFRINKLLARFQAANLQVHNIYAEYVHFAD
LNAPLNDSEQAQLTRLLQYGPALSSHTPAGKLLLVTPRPGTISPWSSKAT
DIAHNCGLQQVDRLERGVAYYIEASTLTAEQWRQVAAELHDRMMETVFSS
LTDAEKLFIHHQPAPVSSVDLLGEGRQALIDANLRLGLALAEDEIDYLQE
AFTKLGRNPNDIELYMFAQANSEHCRHKIFNADWIIDGKPQPKSLFKMIK
NTFETTPDYVLSAYKDNAAVMEGSAVGRYFADHNTGRYDFHQEPAHILMK
VETHNHPTAISPWPGAATGSGGEIRDEGATGRGAKPKAGLVGFSVSNLRI
PGFEQPWEEDFGKPERIVTALDIMTEGPLGGAAFNNEFGRPALTGYFRTY
EEKVNSHNGEELRGYHKPIMLAGGIGNIRADHVQKGEIVVGAKLIVLGGP
AMNIGFASVQRDNPEMERRCQEVIDRCWQLGDANPILFIHDVGAGGLSNA
MPELVSDGGRGGKFELRDILSDEPGMSPLEIWCNESQERYVLAVAADQLP
LFDELCKRERAPYAVIGDATEEQHLSLHDNHFDNQPIDLPLDVLLGKTPK
MTRDVQTLKAKGDALNRADITIADAVKRVLHLPTVAEKTFLVTIGDRTVT
GMVARDQMVGPWQVPVADCAVTTASLDSYYGEAMSIGERAPVALLDFAAS
ARLAVGEALTNIAATQIGDIKRIKLSANWMAAAGHPGEDAGLYDAVKAVG
EELCPQLGLTIPVGKDSMSMKTRWQEGNEQREMTSPLSLVISAFARVEDV
RHTLTPQLSTEDNALLLIDLGKGHNALGATALAQVYRQLGDKPADVRDVA
QLKGFYDAMQALVAARKLLAWHDRSDGGLLVTLAEMAFAGHCGVQVDIAA
LGDDHLAALFNEELGGVIQVRAEDRDAVEALLAQYGLADCVHYLGQALAG
DRFVITANDQTVFSESRTTLRVWWAETTWQMQRLRDNPQCADQEHEAKAN
DTDPGLNVKLSFDINEDIAAPYIATGARPKVAVLREQGVNSHVEMAAAFH
RAGFDAIDVHMSDLLGGRIGLGNFHALVACGGFSYGDVLGAGEGWAKSIL
FNHRVRDEFETFFHRPQTLALGVCNGCQMMSNLRELIPGSELWPRFVRNH
SDRFEARFSLVEVTQSPSLLLQGMVGSQMPIAVSHGEGRVEVRDDAHLAA
LESKGLVALRYVDNFGKVTETYPANPNGSPNGITAVTTENGRVTIMMPHP
ERVFRTVANSWHPENWGEDSPWMRIFRNARKQLG
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 chain4mgh 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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PDB4mgh Importance of hydrophobic cavities in allosteric regulation of formylglycinamide synthetase: insight from xenon trapping and statistical coupling analysis
Resolution2.65 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)		V341 T394 G395 Y396 K638 L641 Q657 P665 A667 N711
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:4mgh, PDBe:4mgh, PDBj:4mgh
PDBsum4mgh
PubMed24223728
UniProtP74881|PUR4_SALTY Phosphoribosylformylglycinamidine synthase (Gene Name=purL)

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