Structure of PDB 6ci7 Chain F Binding Site BS01

Receptor Information
>6ci7 Chain F (length=362) Species: 190192 (Methanopyrus kandleri AV19) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTDIVYDVEGFRAFLPKETLRWIRHRELERKVGVVEKFSDRVGPIPVEIR
RRRSQYGEFYHAGKGTTRIQARVSAAMECVERAAAEPREEIIERGPEGDK
WTPAWYRTEPREWVEGVDLTTREPVYVPANEVFHPWLGDALPSHTNGLSA
GRLREEAVIQGLLEVVERDSWSIVEYFRIHPPELEVHGELEELRRSLERE
VGRVELRLLPSRVEGVYVVGAVTEAERVEEMVMGFGASPDPEMAVLRALL
EVAQGLSMARRGIESPVRKTPERLKRLNRHWFEPEGTVEIDDLDRVITTG
SLEKLTEELVERVAEAGLGKVIEVDLTLENLDVPVVRVRVTGASEYVIDE
ARVGNMPEKPPG
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain6ci7 Chain F Residue 500 [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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PDB6ci7 Enzymatic reconstitution of ribosomal peptide backbone thioamidation.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		R13 K65 Q71 V74 S75 M78 E79 E82 S150 A151 Q161 E165 R248
Binding residue
(residue number reindexed from 1)		R12 K64 Q70 V73 S74 M77 E78 E81 S149 A150 Q160 E164 R247
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:6ci7, PDBe:6ci7, PDBj:6ci7
PDBsum6ci7
PubMed29507203
UniProtQ8TZ25

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