Structure of PDB 6brd Chain A Binding Site BS01

Receptor Information
>6brd Chain A (length=474) Species: 953739 (Streptomyces venezuelae ATCC 10712) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFDVIVVGGGPTGLMLAGELRLHGVRVLVLEKETEPTRQSRAQGLHVRSI
EVMAQRGLLERFLERGHTVAVGGFFAGLATSWPERLDTAHSYVLAVPQVI
TEQLLAEHATALGAEIRRGRALVGLRQDEDGVTVDLADGEQLRARYVVGC
DGGRSTVRKLLGVAFPGEPSRVETLLGEMEMTASQEELTSVMTEVRKTQQ
RFGAMPLGDGVFRVVVPAEGVAEDRTASPTLDEFKQQLRAHAGTDFGVHS
PRWLSRFGDATRQAERYRVDRVFLAGDAAHIHPPTGGQGLNLGIQDAFNL
GWKLAAEVDGWAPEGLLDTYHAERHPVATEVLDNTRAQIQLMSTEPGPQA
VRRLMAELVEFENVNRYLIEKITAISVRYDVGEGHELLGRRMRDLALKHG
RLYERMHEGRGLLLDQTGRLSVAGWEDRVDHVVEVSEELDVPAVLLRPDG
HVVWAGEDQQELLTRMPAWFGAAT
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 chain6brd Chain A Residue 501 [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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PDB6brd Rox, a Rifamycin Resistance Enzyme with an Unprecedented Mechanism of Action.
Resolution3.32 Å
Binding residue
(original residue number in PDB)		V7 G10 P11 T12 E31 K32 R41 A42 Q98 L122 D151 G152 T156 D277 P284 G287 G289 L290
Binding residue
(residue number reindexed from 1)		V7 G10 P11 T12 E31 K32 R41 A42 Q98 L122 D151 G152 T156 D277 P284 G287 G289 L290
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) Q43 L207 V215 P284 Q288 H431
Catalytic site (residue number reindexed from 1) Q43 L207 V215 P284 Q288 H431
Enzyme Commision number 1.14.13.211: rifampicin monooxygenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
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:6brd, PDBe:6brd, PDBj:6brd
PDBsum6brd
PubMed29398560
UniProtF2R776|ROX_STRVP Rifampicin monooxygenase (Gene Name=rox)

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