Structure of PDB 6c7s Chain A Binding Site BS02

Receptor Information
>6c7s Chain A (length=473) Species: 247156 (Nocardia farcinica IFM 10152) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIDVIIAGGGPTGLMLAGELRLHGVRTVVLEKEPTPNQHSRSRGLHARSI
EVMDQRGLLERFLAHGEQFRVGGFFAGLAAEWPADLDTAHSYVLAIPQVV
TERLLTEHATELGAEIRRGCEVAGLDQDADGVTAELADGTRLRARYLVGC
DGGRSTVRRLLGVDFPGEPTRVETLLADVRIDVPVETLTAVVAEVRKTQL
RFGAVPAGDGFFRLIVPAQGLSADRAAPTLDELKRCLHATAGTDFGVHSP
RWLSRFGDATRLAERYRTGRVLLAGDAAHIHPPTGGQGLNLGIQDAFNLG
WKLAAAIGGWAPPDLLDSYHDERHPVAAEVLDNTRAQMTLLSLDPGPRAV
RRLMAELVEFPDVNRHLIEKITAIAVRYDLGDGHDLVGRRLRDIPLTEGR
LYERMRGGRGLLLDRTGRLSVSGWSDRVDHLADPGAALDVPAALLRPDGH
VAWVGEDQDDLLAHLPRWFGAAT
Ligand information
Ligand IDRFH
InChIInChI=1S/C43H58N4O13/c1-21(12-11-13-22(2)42(44)56)33(49)24(4)34(50)25(5)39(59-27(7)48)23(3)29(57-10)14-19-58-43(8)41(55)32-30-31(35(51)26(6)40(32)60-43)38(54)37(53)28(36(30)52)20-45-47-17-15-46(9)16-18-47/h11-14,19-21,23-25,29,33-34,39,49-51,53H,15-18H2,1-10H3,(H2,44,56)/b12-11+,19-14+,22-13+,45-20+/t21-,23+,24+,25+,29-,33-,34+,39+,43-/m0/s1
InChIKeyABIUUBSHMGGSQA-ONSLPDPNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(c2c(c3c1OC(C3=O)(C)OC=CC(C(C)C(C(C)C(C(C)C(C(C)C=CC=C(C)C(=O)N)O)O)OC(=O)C)OC)C(=O)C(=C(C2=O)O)C=NN4CCN(CC4)C)O
CACTVS 3.385CO[CH](C=CO[C]1(C)Oc2c(C)c(O)c3C(=O)C(=C(C=NN4CCN(C)CC4)C(=O)c3c2C1=O)O)[CH](C)[CH](OC(C)=O)[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)C=CC=C(C)C(N)=O
ACDLabs 12.01O=C(N)C(=[C@H][C@H]=[C@H]C(C)C(O)C(C)C(C(C)C(C(C)C(\C=C\OC1(C(c2c(O1)c(c(c3c2C(=O)C(=C(O)C3=O)[C@H]=NN4CCN(CC4)C)O)C)=O)C)OC)OC(=O)C)O)C
OpenEye OEToolkits 2.0.6Cc1c(c2c(c3c1O[C@](C3=O)(C)O/C=C/[C@@H]([C@@H](C)[C@H]([C@H](C)[C@@H]([C@H](C)[C@H]([C@@H](C)/C=C/C=C(\C)/C(=O)N)O)O)OC(=O)C)OC)C(=O)C(=C(C2=O)O)C=NN4CCN(CC4)C)O
CACTVS 3.385CO[C@@H](\C=C\O[C@@]1(C)Oc2c(C)c(O)c3C(=O)C(=C(/C=N/N4CCN(C)CC4)C(=O)c3c2C1=O)O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(C)/C(N)=O
FormulaC43 H58 N4 O13
Name(1E,3S,4R,5S,6R,7R,8R,9S,10S,11E,13E)-15-amino-1-{[(2S)-5,7-dihydroxy-2,4-dimethyl-8-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-1,6,9-trioxo-1,2,6,9-tetrahydronaphtho[2,1-b]furan-2-yl]oxy}-7,9-dihydroxy-3-methoxy-4,6,8,10,14-pentamethyl-15-oxopentadeca-1,11,13-trien-5-yl acetate
ChEMBL
DrugBank
ZINC
PDB chain6c7s 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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PDB6c7s Structural Evidence for Rifampicin Monooxygenase Inactivating Rifampicin by Cleaving Its Ansa-Bridge.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		R43 G72 G73 F74 G77 A95 R196 L200 F202 G203 I215 F256 P283 T284 G285 G286
Binding residue
(residue number reindexed from 1)		R43 G72 G73 F74 G77 A95 R196 L200 F202 G203 I215 F256 P283 T284 G285 G286
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R43 A207 I215 P283
Catalytic site (residue number reindexed from 1) R43 A207 I215 P283
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:6c7s, PDBe:6c7s, PDBj:6c7s
PDBsum6c7s
PubMed29578336
UniProtQ5YTV5|ROX_NOCFA Rifampicin monooxygenase (Gene Name=rox)

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