Structure of PDB 1pj7 Chain A Binding Site BS02

Receptor Information
>1pj7 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
DMTPLKRLEVSGPGALKLLQELTTADLAKKPGAVTYTLLLDHAGGVRSDI
TVARLSEDTFQLGANGNIDTAYFERAARHQTQSGSATDWVQVRDTTGGTC
CIGLWGPLARDLVSKVSDDDFTNDGLKYFRAKNVVIGGIPVTAMRLSYVG
ELGWELYTSADNGQRLWDALWQAGQPFGVIAAGRAAFSSLRLEKGYRSWG
TDMTTEHDPFEAGLGFAVKMAKESFIGKGALEGRTEEASARRLRCLTIDD
GRSIVLGKEPVFYKEQAVGYVTSAAYGYTVAKPIAYSYLPGTVSVGDSVD
IEYFGRRITATVTEDPLYDPKMTRLRG
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain1pj7 Chain A Residue 902 [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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PDB1pj7 Channelling and formation of 'active' formaldehyde in dimethylglycine oxidase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G11 G13 I14 V15 D35 Q36 G44 S45 T46 H48 P50 L52 T173 V174 A203 G204 W206 H225 Y259 I334 V360 W361 V362 T363
Binding residue
(residue number reindexed from 1)		G8 G10 I11 V12 D32 Q33 G41 S42 T43 H45 P47 L49 T170 V171 A200 G201 W203 H222 Y256 I331 V357 W358 V359 T360
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H225 Y259 D552
Catalytic site (residue number reindexed from 1) H222 Y256 D549
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:1pj7, PDBe:1pj7, PDBj:1pj7
PDBsum1pj7
PubMed12912903
UniProtQ9AGP8|DMGO_ARTGO Dimethylglycine oxidase (Gene Name=dmg)

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