Structure of PDB 6lyk Chain A Binding Site BS01

Receptor Information
>6lyk Chain A (length=1293) 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]
ASGLVPRGSHMMEILRGSPALSAFRINKLLARFQAANLQVHNIYAEYVHF
ADLNAPLNDSEQAQLTRLLQYGPALSSHTPAGKLLLVTPRPGTISPWSSK
ATDIAHNCGLQQVDRLERGVAYYIEASTLTAEQWRQVAAELHDRMMETVF
SSLTDAEKLFIHHQPAPVSSVDLLGEGRQALIDANLRLGLALAEDEIDYL
QEAFTKLGRNPNDIELYMFAQANSEHCRHKIFNADWIIDGKPQPKSLFKM
IKNTFETTPDYVLSAYKDNAAVMEGSAVGRYFADHNTGRYDFHQEPAHIL
MKVETHNHPTAISPWPGAATGSGGEIRDEGATGRGAKPKAGLVGFSVSNL
RIPGFEQPWEEDFGKPERIVTALDIMTEGPLGGAAFNNEFGRPALTGYFR
TYEEKVNSHNGEELRGYHKPIMLAGGIGNIRADHVQKGEIVVGAKLIVLG
GPAMNIGLGGGDLDFASVQRDNPEMERRCQEVIDRCWQLGDANPILFIHD
VGAGGLSNAMPELVSDGGRGGKFELRDILSDEPGMSPLEIWCNESQERYV
LAVAADQLPLFDELCKRERAPYAVIGDATEEQHLSLHDNHFDNQPIDLPL
DVLLGKTPKMTRDVQTLKAKGDALNRADITIADAVKRVLHLPTVAEKTFL
VTIGDRTVTGMVARDQMVGPWQVPVADCAVTTASLDSYYGEAMSIGERAP
VALLDFAASARLAVGEALTNIAATQIGDIKRIKLSANWMAAAGHPGEDAG
LYDAVKAVGEELCPQLGLTIPVGKDSMSMKTRWQEGNEQREMTSPLSLVI
SAFARVEDVRHTLTPQLSTEDNALLLIDLGKGHNALGATALAQVYRQLGD
KPADVRDVAQLKGFYDAMQALVAARKLLAWHDRSDGGLLVTLAEMAFAGH
CGVQVDIAALGDDHLAALFNEELGGVIQVRAEDRDAVEALLAQYGLADCV
HYLGQALAGDRFVITANDQTVFSESRTTLRVWWAETTWQMQRLRDNPQCA
DQEHEAKANDTDPGLNVKLSFDINEDIAAPYIATGARPKVAVLREQGVNS
HVEMAAAFHRAGFDAIDVHMSDLLGGRIGLGNFHALVACGGFSYGDVLGA
GEGWAKSILFNHRVRDEFETFFHRPQTLALGVCNGCQMMSNLRELIPGSE
LWPRFVRNHSDRFEARFSLVEVTQSPSLLLQGMVGSQMPIAVSHGEGRVE
VRDDAHLAALESKGLVALRYVDNFGKVTETYPANPNGSPNGITAVTTENG
RVTIMMPHPEAVFRTVANSWHPENWGEDSPWMRIFRNARKQLG
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 chain6lyk Chain A Residue 1617 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6lyk Mechanism of Coordinated Gating and Signal Transduction in Purine Biosynthetic Enzyme Formylglycinamidine Synthetase.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		T386 G387 Y388 K649 L652 Q668 P676 A678 N722
Binding residue
(residue number reindexed from 1)		T396 G397 Y398 K647 L650 Q666 P674 A676 N720
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:6lyk, PDBe:6lyk, PDBj:6lyk
PDBsum6lyk
PubMed
UniProtP74881|PUR4_SALTY Phosphoribosylformylglycinamidine synthase (Gene Name=purL)

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