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Receptor Information

>3fmw Chain B (length=479) Species: 41951 (Streptomyces argillaceus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TTDVVVVGGGPVGLMLAGELRAGGVGALVLEKLVEPVGHDRAGALHIRTV
ETLDLRGLLDRFLEGTQVAKGLPFAGIFTQGLDFGLVDTRHPYTGLVPQS
RTEALLAEHAREAGAEIPRGHEVTRLRQDAEAVEVTVAGPSGPYPVRARY
GVGCDGGRSTVRRLAADRFPGTEATVRALIGYVTTPEVPRRWERTPDGIL
VLAFPPEGGWSSSSTGHSDEGPVTLEDLGAAVARVRGPVSWLSRFGDASR
QAKRYRSGRVLLAGDAAHVHFPIGGQGLNTGLQDAVNLGWKLAARVRGWG
SEELLDTYHDERHPVAERVLLNTRAQLALMRPDEQHTTPLRGFVEELLGT
DEVNRYFTGMITGTDVRYATFAPARPHPWPGRFAGGLVLSRPSGEPVPVA
ELLRSARPLLLDLAGRADLREATRPWSDRVSVVAGEATVEPPAQALLVRP
DGYVAWAGSPAATADELRASLARWFGPPA

Ligand ID

FAD

InChI

InChI=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

InChIKey

VWWQXMAJTJZDQX-UYBVJOGSSA-N

SMILES

Software	SMILES
CACTVS 3.341	Cc1cc2N=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 1.5.0	Cc1cc2c(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 1.5.0	Cc1cc2c(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 3.341	Cc1cc2N=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 10.04	O=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

Formula

C27 H33 N9 O15 P2

Name

FLAVIN-ADENINE DINUCLEOTIDE

PDB chain

3fmw Chain B Residue 534 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3fmw Crystal structure of Baeyer-Villiger monooxygenase MtmOIV, the key enzyme of the mithramycin biosynthetic pathway .
Resolution	2.89 Å
Binding residue (original residue number in PDB)	V18 G21 P22 V23 K43 R52 A53 G54 A55 Q110 D166 G167 T171 F272 D292 P299 G302 G304 L305 N306
Binding residue (residue number reindexed from 1)	V7 G10 P11 V12 K32 R41 A42 G43 A44 Q99 D155 G156 T160 F245 D265 P272 G275 G277 L278 N279
Annotation score	4

Catalytic site (original residue number in PDB)	G54 A80 P219 W227 P299
Catalytic site (residue number reindexed from 1)	G43 A69 P206 W210 P272
Enzyme Commision number	?

	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

PDB	RCSB:3fmw, PDBe:3fmw, PDBj:3fmw
PDBsum	3fmw
PubMed	19364090
UniProt	Q194P4

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Structure of PDB 3fmw Chain B Binding Site BS01