Structure of PDB 5dnk Chain B Binding Site BS01

Receptor Information
>5dnk Chain B (length=502) Species: 272947 (Rickettsia prowazekii str. Madrid E) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESYPYAITNPYHLSTLATLFGINAPEVENSKILELGCAAGGNLIPHAVLY
PNAHFVGVDLSKVQIDEANKNVRALGLKNIEFHHCSITDIDDSFGKFDYI
ICHGVISWVPKIVRDKIFKVCNRNLSTNGIAYISYNTLPGWNMVRTIRDM
MLYHSSSFTNIRDRIAQSRLLLEFVKDSLEHSKTPYAEVLKTEAGLLAKQ
TDHYLRHDHLEEENAQFYFHEFMNEARKHNLQYLADCNISTMYLGNMPPK
VVEQLKAVNDIVRTEQYMDFITNRRFRTTLLCHNDLKINRNINNDDIKKF
NIIFNVIPEKPLKEVDLNNATENLQFFLNGNKESNLSTTSPYMKAILYTF
SENLNNPLSFKQVTSEANTKLNNTKLNEIKNELLNNAMKLVLQGYISITN
QKHRSKPVLDKPKTTQMVIYQAKYTPSMWVTNLKHEPIGVNFFEKFALRY
MDGRNDKKAIIEAILGHVEKGELTLSKEEIRKELESLFTPMIEKFCSNAL
LV
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 chain5dnk 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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PDB5dnk Structural Insights into Substrate Recognition and Catalysis in Outer Membrane Protein B (OmpB) by Protein-lysine Methyltransferases from Rickettsia.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y48 G79 D102 L103 S129 I130 H146 V152
Binding residue
(residue number reindexed from 1)		Y5 G36 D59 L60 S86 I87 H103 V109
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5dnk, PDBe:5dnk, PDBj:5dnk
PDBsum5dnk
PubMed27474738
UniProtO05979|Y789_RICPR Uncharacterized protein RP789 (Gene Name=RP789)

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