Structure of PDB 5jv4 Chain D Binding Site BS02

Receptor Information
>5jv4 Chain D (length=138) Species: 1772 (Mycolicibacterium smegmatis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAVTAFADAPAAVLSTLNADGAPHLVPVVFAVHVPHVEGQPARIYTAVDA
KRKTTRNLRRLANIDRDSRVSLLVDHYSDDWTQLWWVRADGVATTHHSGD
EVATGYALLRAKYHQYERVSLDGPVISVEVSRWASWQA
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 chain5jv4 Chain D 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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PDB5jv4 Structure of F420 binding protein, MSMEG_6526, from Mycobacterium smegmatis with F420 bound
Resolution1.7 Å
Binding residue
(original residue number in PDB)		H28 P31 V32 V33 A51 V52 D53 K55 R56 K57 T58 L62 R63 R64
Binding residue
(residue number reindexed from 1)		H24 P27 V28 V29 A47 V48 D49 K51 R52 K53 T54 L58 R59 R60
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0070967 coenzyme F420 binding
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:5jv4, PDBe:5jv4, PDBj:5jv4
PDBsum5jv4
PubMed
UniProtA0R6F1

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