Structure of PDB 5dpl Chain B Binding Site BS01

Receptor Information
>5dpl Chain B (length=512) Species: 257363 (Rickettsia typhi str. Wilmington) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PYPPFTFSYTYPPYLRTIGKLFGLNPPLLETAKVLDIGCGIGVNLLNFAE
TYPKSQSLGVDLSKTQIELGKKTISDAKINNVELKALSILDLDESYGKFD
YIVCHGVYSWVSQEVQDKILEVLNKLLNPNGIAFVSYNTLPGWNMQNTIR
EMMMFHSHDKLQQARLLLKFINDSLGNSTTPYANFLRDEAKLISTYDDSY
VLHEYLGEINTGTYFHQFIEKAQKNHLNYLGDTSIAAMFIGNLPTKAASK
LQAINDIVCTEQYMDFITNRKFRSTLLCHQNIPINRKIEFDNLKDFYTTF
NIRPISPENKIDLNNEQENISFYYENLPEPFISTTSAIMKAILYVYAENI
SNPIRLEQVAKEAFKKLGKYRLQDFLATLEQHFITLIFQGYLKIFETKPH
AIATITEKPKTSQFARYQAKHAHFTNMFSITNRLNDMIGIPIHEKYILEM
LDGTHNIDDIKKSIIEKINSKLLTACDNKGQVVTDPKLLKEFVDYVVAVS
LEKFRINYLLVG
Ligand information
Ligand IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain5dpl Chain B Residue 601 [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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PDB5dpl Structural Insights into Substrate Recognition and Catalysis in Outer Membrane Protein B (OmpB) by Protein-lysine Methyltransferases from Rickettsia.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		G51 D74 L75 I102 V120
Binding residue
(residue number reindexed from 1)		G38 D61 L62 I89 V107
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:5dpl, PDBe:5dpl, PDBj:5dpl
PDBsum5dpl
PubMed27474738
UniProtQ68XQ5

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