Structure of PDB 4qvb Chain B Binding Site BS02

Receptor Information
>4qvb Chain B (length=144) Species: 1138877 (Mycobacterium tuberculosis 7199-99) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVFDDKLLAVISGNSIGVLATIKHDGRPQLSNVQYHFDPRKLLIQVSIAE
PRAKTRNLRRDPRASILVDADDGWSYAVAEGTAQLTPPAAAPDDDTVEAL
IALYRNIAGEHSDWDDYRQAMVTDRRVLLTLPISHVYGLPPGMR
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 chain4qvb Chain B Residue 202 [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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PDB4qvb Molecular insights into the binding of coenzyme F420 to the conserved protein Rv1155 from Mycobacterium tuberculosis.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		K26 H27 Q32 R55 A56 K57 R59 N60
Binding residue
(residue number reindexed from 1)		K23 H24 Q29 R52 A53 K54 R56 N57
Annotation score4
Binding affinityMOAD: Kd=170uM
Enzymatic activity
Enzyme Commision number 1.-.-.-
Gene Ontology
Molecular Function
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0030170 pyridoxal phosphate binding
GO:0042803 protein homodimerization activity
GO:0070402 NADPH binding
GO:0070967 coenzyme F420 binding
GO:0071949 FAD binding
Biological Process
GO:0042816 vitamin B6 metabolic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4qvb, PDBe:4qvb, PDBj:4qvb
PDBsum4qvb
PubMed25644473
UniProtO06553|F420R_MYCTU F420H(2)-dependent reductase Rv1155 (Gene Name=Rv1155)

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