Structure of PDB 3gsi Chain A Binding Site BS01

Receptor Information
>3gsi Chain A (length=827) Species: 1665 (Arthrobacter globiformis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPRIVIIGAGIVGTNLADELVTRGWNNITVLDQGPLNMPGGSTSHAPGLV
FQTNPSKTMASFAKYTVEKLLSLTEDGVSCFNQVGGLEVATTETRLADLK
RKLGYAAAWGIEGRLLSPAECQELYPLLDGENILGGLHVPSDGLASAARA
VQLLIKRTESAGVTYRGSTTVTGIEQSGGRVTGVQTADGVIPADIVVSCA
GFWGAKIGAMIGMAVPLLPLAHQYVKTTPVPAQQGRNDQPNGARLPILRH
QDQDLYYREHGDRYGIGSYAHRPMPVDVDTLGAYAPETVSEHHMPSRLDF
TLEDFLPAWEATKQLLPALADSEIEDGFNGIFSFTPDGGPLLGESKELDG
FYVAEAVWVTHSAGVAKAMAELLTTGRSETDLGECDITRFEDVQLTPEYV
SETSQQNFVEIYDVLHPLQPRLSPRNLRVSPFHARHKELGAFFLEAGGWE
RPYWFEANAALLKEMPAEWLPPARDAWSGMFSSPIAAAEAWKTRTAVAMY
DMTPLKRLEVSGPGALKLLQELTTADLAKKPGAVTYTLLLDHAGGVRSAI
TVARLSEDTFQLGANGNIDTAYFERAARHQTQSGSATDWVQVRDTTGGTC
CIGLWGPLARDLVSKVSDDDFTNDGLKYFRAKNVVIGGIPVTAMRLSYVG
ELGWELYTSADNGQRLWDALWQAGQPFGVIAAGRAAFSSLRLEKGYRSWG
TDMTTEHDPFEAGLGFAVKMAKESFIGKGALEGRTEEASARRLRCLTIDD
GRSIVLGKEPVFYKEQAVGYVTSAAYGYTVAKPIAYSYLPGTVSVGDSVD
IEYFGRRITATVTEDPLYDPKMTRLRG
Ligand information
Ligand IDTHG
InChIInChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m0/s1
InChIKeyMSTNYGQPCMXVAQ-RYUDHWBXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@H]2CNC3=C(N2)C(=O)NC(=N3)N
CACTVS 3.341NC1=NC2=C(N[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)CN2)C(=O)N1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNC3=C(N2)C(=O)NC(=N3)N
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)NCC3NC=2C(=O)NC(=NC=2NC3)N)CCC(=O)O
CACTVS 3.341NC1=NC2=C(N[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1
FormulaC19 H23 N7 O6
Name(6S)-5,6,7,8-TETRAHYDROFOLATE
ChEMBL
DrugBankDB02031
ZINCZINC000004228237
PDB chain3gsi Chain A Residue 2887 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3gsi An internal reaction chamber in dimethylglycine oxidase provides efficient protection from exposure to toxic formaldehyde.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L508 Y539 T554 G566 F632 Y651 E658 Y699
Binding residue
(residue number reindexed from 1)		L505 Y536 T551 G563 F629 Y648 E655 Y696
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H225 Y259 A552
Catalytic site (residue number reindexed from 1) H222 Y256 A549
Enzyme Commision number 1.5.3.10: dimethylglycine oxidase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0047866 dimethylglycine oxidase activity

View graph for
Molecular Function
External links
PDB RCSB:3gsi, PDBe:3gsi, PDBj:3gsi
PDBsum3gsi
PubMed19369258
UniProtQ9AGP8|DMGO_ARTGO Dimethylglycine oxidase (Gene Name=dmg)

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