Structure of PDB 2dwc Chain B Binding Site BS01

Receptor Information
>2dwc Chain B (length=409) Species: 70601 (Pyrococcus horikoshii OT3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVMIKLRDELGTATTDSAQKILLLGSGELGKEIAIEAQRLGVEVVAVDRY
ANAPAMQVAHRSYVGNMMDKDFLWSVVEREKPDAIIPEIEAINLDALFEF
EKDGYFVVPNARATWIAMHRERLRETLVKEAKVPTSRYMYATTLDELYEA
CEKIGYPCHTKAIMSGSYFVKGPEDIPKAWEEEKIIVEEHIDFDVEVTEL
AVRHFDENGEIVTTFPKPVGHYQIDGDYHASWQPAEISEKAEREVYRIAK
RITDVLGGLGIFGVEMFVKGDKVWANEVSPRPHDTGMVTLASHPPGFSEF
ALHLRAVLGLPIPGEWVDGYRLFPMLIPAATHVIKAKVSGYSPRFRGLVK
ALSVPNATVRLFGKPEAYVGRRLGIALAWDKDVEVAKRKAEMVAHMIELR
TRSSDWHDQ
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 chain2dwc Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2dwc Crystal structure of Probable phosphoribosylglycinamide formyl transferase from Pyrococcus horikoshii OT3 complexed with ADP
Resolution1.7 Å
Binding residue
(original residue number in PDB)		R121 H160 K162 H204 I205 F207 E210 F281 E291
Binding residue
(residue number reindexed from 1)		R120 H159 K161 H190 I191 F193 E196 F267 E277
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) E279 E291 D298 T299 R386
Catalytic site (residue number reindexed from 1) E265 E277 D284 T285 R372
Enzyme Commision number 6.3.1.21: phosphoribosylglycinamide formyltransferase 2.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0004644 phosphoribosylglycinamide formyltransferase activity
GO:0005524 ATP binding
GO:0016742 hydroxymethyl-, formyl- and related transferase activity
GO:0016874 ligase activity
GO:0043815 phosphoribosylglycinamide formyltransferase 2 activity
GO:0046872 metal ion binding
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006189 'de novo' IMP biosynthetic process
GO:0009152 purine ribonucleotide biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2dwc, PDBe:2dwc, PDBj:2dwc
PDBsum2dwc
PubMed
UniProtO58056|PURT_PYRHO Formate-dependent phosphoribosylglycinamide formyltransferase (Gene Name=purT)

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