Structure of PDB 4xoq Chain B Binding Site BS01

Receptor Information
>4xoq Chain B (length=204) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TAEALELGRQQAQLLRRSVRRFSTDPVPGDLVEAAVAEALTAPAPHHTRP
TRFVWLQTPAIRARLLDRMKDKWRSDLTSDGLPADAIERRVARGQILYDA
PEVVIPMLVPDGAHSYPDAARTDAEHTMFTVAVGAAVQALLVALAVRGLG
SCWIGSTIFAADLVRDELDLPVDWEPLGAIAIGYADEPSGLRDPVPAADL
LILK
Ligand information
Ligand IDF42
InChIInChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,35-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/t12-,16-,17-,19-,20+,23-/m0/s1
InChIKeyGEHSZWRGPHDXJO-NALJQGANSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](O[P](O)(=O)OC[CH](O)[CH](O)[CH](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13)C(=O)N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.5C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)O[P@](=O)(O)OC[C@H]([C@H]([C@H](CN1c2cc(ccc2C=C3C1=NC(=O)NC3=O)O)O)O)O
OpenEye OEToolkits 1.7.5CC(C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OCC(C(C(CN1c2cc(ccc2C=C3C1=NC(=O)NC3=O)O)O)O)O
CACTVS 3.385C[C@H](O[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)C(OP(=O)(O)OCC(O)C(O)C(O)CN3c1c(ccc(O)c1)C=C2C3=NC(=O)NC2=O)C)CCC(=O)O
FormulaC29 H36 N5 O18 P
NameCOENZYME F420
ChEMBL
DrugBankDB03913
ZINCZINC000198210272
PDB chain4xoq Chain B 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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PDB4xoq Elongation of the Poly-gamma-glutamate Tail of F420 Requires Both Domains of the F420: gamma-Glutamyl Ligase (FbiB) of Mycobacterium tuberculosis.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		M313 W317 D320 R334 S400 F403
Binding residue
(residue number reindexed from 1)		M69 W73 D76 R90 S156 F159
Annotation score2
Binding affinityMOAD: Kd=1.47uM
Enzymatic activity
Enzyme Commision number 1.3.8.17: dehydro coenzyme F420 reductase.
6.3.2.31: coenzyme F420-0:L-glutamate ligase.
6.3.2.34: coenzyme F420-1:gamma-L-glutamate ligase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016881 acid-amino acid ligase activity

View graph for
Molecular Function
External links
PDB RCSB:4xoq, PDBe:4xoq, PDBj:4xoq
PDBsum4xoq
PubMed26861878
UniProtP9WP79|FBIB_MYCTU Bifunctional F420 biosynthesis protein FbiB (Gene Name=fbiB)

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