Structure of PDB 2ehl Chain A Binding Site BS01

Receptor Information
>2ehl Chain A (length=265) Species: 70601 (Pyrococcus horikoshii OT3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVLYFIGLGLYDERDITVKGLEIAKKCDYVFAEFYTSLMAGTTLGRIQKL
IGKEIRVLSREDVELNFENIVLPLAKENDVAFLTPGDPLVATTHAELRIR
AKRAGVESYVIHAPSIYSAVGITGLHIYKFGKSATVAYPEGNWFPRSYYD
VIKENAERGLHTLLFLDIKAEKRMYMTANEAMELLLKVEDMKKGGVFTDD
TLVVVLARAGSLNPTIRAGYVKDLIREDFGDPPHILIVPGKLHIVEAEYL
VEIAGAPREILRVNV
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 chain2ehl Chain A Residue 1300 [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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PDB2ehl Crystal structure of diphthine synthase from Pyrococcus horikoshii OT3
Resolution1.6 Å
Binding residue
(original residue number in PDB)		T36 S37 G86 D87 V90 A91 S115 I116 F165 L166 R208 A209 P233 H234
Binding residue
(residue number reindexed from 1)		T36 S37 G86 D87 V90 A91 S115 I116 F165 L166 R208 A209 P233 H234
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.98: diphthine synthase.
Gene Ontology
Molecular Function
GO:0004164 diphthine synthase activity
GO:0008168 methyltransferase activity
Biological Process
GO:0017183 protein histidyl modification to diphthamide
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2ehl, PDBe:2ehl, PDBj:2ehl
PDBsum2ehl
PubMed
UniProtO58456|DPHB_PYRHO Diphthine synthase (Gene Name=dphB)

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