Structure of PDB 6brd Chain A Binding Site BS02

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 IDRFP
InChIInChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
InChIKeyJQXXHWHPUNPDRT-WLSIYKJHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c2c3c4c1O[C@@](C4=O)(O\C=C\[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](C=C\C=C(/C(=O)Nc(c2O)c(c3O)\C=N\N5CCN(CC5)C)\C)C)O)C)O)C)OC(=O)C)C)OC)C)O
ACDLabs 10.04O=C4c5c2c(O)c(\C=N\N1CCN(C)CC1)c3c(O)c2c(O)c(c5OC4(OC=CC(OC)C(C(OC(=O)C)C(C)C(O)C(C)C(O)C(C=CC=C(C(=O)N3)C)C)C)C)C
CACTVS 3.341CO[CH]1C=CO[C]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH]1C)C)c(C=NN5CCN(C)CC5)c(O)c4c3C2=O
CACTVS 3.341CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C)c(\C=N\N5CCN(C)CC5)c(O)c4c3C2=O
OpenEye OEToolkits 1.5.0Cc1c(c2c3c4c1OC(C4=O)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)Nc(c2O)c(c3O)C=NN5CCN(CC5)C)C)C)O)C)O)C)OC(=O)C)C)OC)C)O
FormulaC43 H58 N4 O12
NameRIFAMPICIN
ChEMBLCHEMBL374478
DrugBankDB01045
ZINCZINC000169621223
PDB chain6brd Chain A Residue 502 [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)		H46 F74 R196 R201 M205 V215 T285 G286
Binding residue
(residue number reindexed from 1)		H46 F74 R196 R201 M205 V215 T285 G286
Annotation score3
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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