Structure of PDB 3viu Chain A Binding Site BS01

Receptor Information
>3viu Chain A (length=703) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEALAKEIGIPEGEYREIVQRLGREPNRVELLLFKVMWSEHCAYKNSRPL
LKALPKEGEAVLQGPGENAGVVRVGEGWAVAFKIESHNHPSAVEPFQGAA
TGVGGILRDIMSMGARPIALLDSLRFGPPEEARSRYLLKGVVSGIAFYGN
AIGVPTVGGDLYFHEGYRENPLVNAMCLGLLREEHLKRSRASLGRPIYYA
GAKTGRDGIVGDPFLGKLLMEATLEAIELDLVEGVQDMGAAGLTSSLSEL
AHKSGLGVELHLDLVPTREEGMTPEELLLSESQERMVLVPKEGKEKALEE
VFGRWGLDCVPVARTIPERVFRVLFRGEVVAEVPTEALAEAPTYVRVGRE
DPEVRRLRETPIPPLEADPQEVLRRLLASPNLASREAVYERYDHQVGTRT
ALLPGKGDAAVLWIKGTRLGVAAKVDQNPRYSRLHPRLGAMHALAEACRN
VSVVGAKPLAYTDGLNLGSPETPEGYHELAETIAGLKEASEALGVPVVSG
NVSLYNESGGKRIPPTAMVGVVGVLEVDKRAEMGFRRPGEVLLLIGEERG
ELGASEVLYLLTGKEFGHPPRLDLGREKAVQEAIRDLIQRGLTRTAHDVA
EGGLLLALAEMTFPYGVGATVEVREEGLEALFGEAPSRVLFTVEKTRLQE
ATLLLEERGLPYRVLGETGGKSLTVLTPGGVLEWSLEELLSAWKAPLREV
LDG
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 chain3viu Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3viu Structure of N-formylglycinamide ribonucleotide amidotransferase II (PurL) from Thermus thermophilus HB8
Resolution2.35 Å
Binding residue
(original residue number in PDB)		Y44 E67 K83 E85 D109 D485 S521 G522 N523 V524
Binding residue
(residue number reindexed from 1)		Y44 E67 K83 E85 D109 D463 S499 G500 N501 V502
Annotation score5
Enzymatic activity
Enzyme Commision number 6.3.5.3: phosphoribosylformylglycinamidine synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
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
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:3viu, PDBe:3viu, PDBj:3viu
PDBsum3viu
PubMed22232163
UniProtQ5SMH8|PURL_THET8 Phosphoribosylformylglycinamidine synthase subunit PurL (Gene Name=purL)

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