Structure of PDB 3fmw Chain A Binding Site BS01

Receptor Information
>3fmw Chain A (length=482) Species: 41951 (Streptomyces argillaceus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVVVVGGGPVGLMLAGELRAGGVGALVLEKLVEPVGHDRAGALHIRTVET
LDLRGLLDRFLEGTQVAKGLPFAGIFTQGLDFGLVDTRHPYTGLVPQSRT
EALLAEHAREAGAEIPRGHEVTRLRQDAEAVEVTVAGPSGPYPVRARYGV
GCDGGRSTVRRLAADRFPGTEATVRALIGYVTTPEREVPRRWERTPDGIL
VLAFPPGWSSSSTGHSGPVTLEDLGAAVARVRGTPLTLTEPVSWLSRFGD
ASRQAKRYRSGRVLLAGDAAHVHFPIGGQGLNTGLQDAVNLGWKLAARVR
GWGSEELLDTYHDERHPVAERVLLNTRAQLALMRPDEQHTTPLRGFVEEL
LGTDEVNRYFTGMITGTDVRYATFAPRPHPWPGRFAGGLVLSRPSGEPVP
VAELLRSARPLLLDLAGRADLREATRPWSDRVSVVAGEATVEPPAQALLV
RPDGYVAWAGSPAATADELRASLARWFGPPAN
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 chain3fmw Chain A Residue 534 [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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PDB3fmw Crystal structure of Baeyer-Villiger monooxygenase MtmOIV, the key enzyme of the mithramycin biosynthetic pathway .
Resolution2.89 Å
Binding residue
(original residue number in PDB)		G19 G21 P22 V23 E42 K43 R52 A55 Q110 E133 V134 D166 G167 T171 F272 D292 P299 G302 G304 L305 N306
Binding residue
(residue number reindexed from 1)		G6 G8 P9 V10 E29 K30 R39 A42 Q97 E120 V121 D153 G154 T158 F248 D268 P275 G278 G280 L281 N282
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G54 A80 P219 W227 P299
Catalytic site (residue number reindexed from 1) G41 A67 P206 W208 P275
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016709 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD(P)H as one donor, and incorporation of one atom of oxygen
GO:0071949 FAD binding

View graph for
Molecular Function
External links
PDB RCSB:3fmw, PDBe:3fmw, PDBj:3fmw
PDBsum3fmw
PubMed19364090
UniProtQ194P4

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