Structure of PDB 7bvf Chain B Binding Site BS03

Receptor Information
>7bvf Chain B (length=1054) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGTRWVATIAGLIGFVLSVATPLLPVVQTTAMLDWPQRGQLGSVTAPLIS
LTPVDFTATVPCDVVRAMPPAGGVVLGTAPKQGKDANLQALFVVVSAQRV
DVTDRNVVILSVPREQVTSPQCQRIEVTSTHAGTFANFVGLKDPSGAPLR
SGFPDPNLRPQIVGVFTDLTGPAPPGLAVSATIDTRFSTRPTTLKLLAII
GAIVATVVALIALWRLDQLDGRGSIPASWRTFTLTDAVVIFGFLLWHVIG
ANSSDDGYILGMARVADHAGYMSNYFRWFGSPEDPFGWYYNLLALMTHVS
DASLWMRLPDLAAGLVCWLLLSREVLPRLGPAVEASKPAYWAAAMVLLTA
WMPFNNGLRPEGIIALGSLVTYVLIERSMRYSRLTPAALAVVTAAFTLGV
QPTGLIAVAALVAGGRPMLRILVRRHRLVGTLPLVSPMLAAGTVILTVVF
ADQTLSTVLEATRVRAKIGPSQAWYTENLRYYYLILPTVDGSLSRRFGFL
ITALCLFTAVFIMLRRKRIPSVARGPAWRLMGVIFGTMFFLMFTPTKWVH
HFGLFAAVGAAMAALTTVLVSPSVLRWSRNRMAFLAALFFLLALCWATTN
GWWYVSSYGVPFNSAMPKIDGITVSTIFFALFAIAAGYAAWLHFAPRGAG
EGRLIRALTTAPVPIVAGFMAAVFVASMVAGIVRQYPTYSNGWSNVRAFV
GGCGLADDVLVEPDTNAGFMKPLDGDSGSWGPLGPLGGVNPVGFTPNGVP
EHTVAEAIVMKPNQPGTDYDWDAPTKLTSPGINGSTVPLPYGLDPARVPL
AGTYTTGAQQQSTLVSAWYLLPKPDDGHPLVVVTAAGKIAGNSVLHGYTP
GQTVVLEYAMPGPGALVPAGRMVPDDLYGEQPKAWRNLRFARAKMPADAV
AVRVVAEDLSLTPEDWIAVTPPRVPDLRSLQEYVGSTQPVLLDWAVGLAF
PCQQPMLHANGIAEIPKFRITPDYSAKKLDTDTWEDGTNGGLLGITDLLL
RAHVMATYLSRDWARDWGSLRKFDTLVDAPPAQLELGTATRSGLWSPGKI
RIGP
Ligand information
Ligand IDDSL
InChIInChI=1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39-
InChIKeyXBEJBEIXLWRYBT-DJNGBRKISA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO[P](O)(O)=O
OpenEye OEToolkits 1.6.1CC(=CCC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
CACTVS 3.352CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(O)=O
OpenEye OEToolkits 1.6.1CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)O)C)C)C)C)C)C)C)C)C)C
FormulaC50 H83 O4 P
NameMONO-TRANS, OCTA-CIS DECAPRENYL-PHOSPHATE
ChEMBL
DrugBank
ZINCZINC000062237514
PDB chain7bvf Chain B Residue 1403 [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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PDB7bvf Structures of cell wall arabinosyltransferases with the anti-tuberculosis drug ethambutol.
Resolution2.97 Å
Binding residue
(original residue number in PDB)		F330 R403 L442 Q445 P446 T506 P514 P589 T590 W592
Binding residue
(residue number reindexed from 1)		F286 R359 L398 Q401 P402 T462 P470 P545 T546 W548
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.2.-
Gene Ontology
Molecular Function
GO:0016757 glycosyltransferase activity
GO:0052636 arabinosyltransferase activity
Biological Process
GO:0046677 response to antibiotic
GO:0071555 cell wall organization
GO:0071766 Actinobacterium-type cell wall biogenesis
Cellular Component
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7bvf, PDBe:7bvf, PDBj:7bvf
PDBsum7bvf
PubMed32327601
UniProtP9WNL7|EMBB_MYCTU Probable arabinosyltransferase B (Gene Name=embB)

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