Structure of PDB 4oa5 Chain B Binding Site BS01

Receptor Information
>4oa5 Chain B (length=212) Species: 212042 (Anaplasma phagocytophilum str. HZ) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKQDEYLNKLFAVDTEGALKAHKTAPSELRMAQLGTVEGQMLQLLIRMAG
IHSIVEVGTCVGFSAICMAHALPSKGHIYTIEKDYENVVTANQNIVNCKL
EDKITVLHGEALAQLNTLKEMAPFDMIFIDANKSSYLAYLNWAKMYIRKG
GLIVADNTFLFGSVFDEHPTEKVSSNAHASMRAFNDELANKEKYLSTIIP
TSEGMMVSIKLT
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 chain4oa5 Chain B Residue 301 [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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PDB4oa5 An O-Methyltransferase Is Required for Infection of Tick Cells by Anaplasma phagocytophilum.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Q39 L40 G64 C66 S70 E88 K89 E116 A117 D136 A137 N138
Binding residue
(residue number reindexed from 1)		Q33 L34 G58 C60 S64 E82 K83 E110 A111 D130 A131 N132
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D136 K139 D162 N163
Catalytic site (residue number reindexed from 1) D130 K133 D156 N157
Enzyme Commision number 2.1.1.-
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
Biological Process
GO:0008150 biological_process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4oa5, PDBe:4oa5, PDBj:4oa5
PDBsum4oa5
PubMed26544981
UniProtQ2GKC7

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