Structure of PDB 3s1s Chain A Binding Site BS01

Receptor Information
>3s1s Chain A (length=870) Species: 1408 (Bacillus pumilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LNNCVFSYLPSYGDDEVSVYHPICEAALNQALVNTGLDSTYEVVHHELVG
SIEADFVIKNKQTKKYLLIVEVKRTKSQVSSTRYRLQAQSYVREANIKVE
QHYYCLTNLEIIDFFKHDPNKPVVSQQIIEPSPIVVGNFSDTVSEFYNRL
VEAFQNIIDISVNDAGTYKSSTANLVDILENRKDNSTSWHQALVVAGYEY
IRGVLRGQNVEVPTRDAIYFKSRPGRLLEEGRKIDFNVLFSEPEPNTNDN
DIWNVNLLSSLNDLGRRILTGDELAELIHDIATRGRGHEGVVPTDIELGK
VLSIISQHILGRPLTEDEVISDPAAGSGNLLATVSAGFNNVMPRQIWAND
IETLFLELLSIRLGLLFPQLVSSNNAPTITGEDVCSLNPEDFANVSVVVM
NPPYVSGVTDPAIKRKFAHKIIQLTGNRPQTLFGQIGVEALFLELVTELV
QDGTVISAIMPKQYLTAQGNESKAFREFLVGNFGLEHIFLYPREGLFEEV
IKDTVVFVGRKGSSVEEIEVLDSFTPLEQVDLHNLKRALSNSSNEQIIQP
MGMELRKEKREELENRVTVGWRHITSNGRVAEEWITNNLESHCIRLVASD
YDLRRGRVGNKGASDLLFINSKKKLWDLLDESVPRDWLYPALRKVNEINT
PIFNEDATPVRFLCPPNSAYQDGTGESIILDKILDVYVDFQVYKSKQKKF
EKSKEELKEILYKESDFYSSEHTVFIPRALRRSARAFINEQKVFCSTNAL
EVFGGNSEEMWLLLSWLSSVFAQLQFEAMAKDQEGERKLEKKSIQNLYIP
NLGDIDDVLKQDLIEEVREIHFFDLCRPRVRKLDLLWAKVFWSGNEMSKT
KEAAELLEDLVFERYPEGSQ
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 chain3s1s Chain A Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3s1s Characterization and crystal structure of the type IIG restriction endonuclease RM.BpuSI.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		E294 A329 A330 G331 S332 N334 D355 I356 V389 N406 P408
Binding residue
(residue number reindexed from 1)		E289 A324 A325 G326 S327 N329 D350 I351 V384 N401 P403
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.72: site-specific DNA-methyltransferase (adenine-specific).
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0003677 DNA binding
GO:0008168 methyltransferase activity
GO:0008170 N-methyltransferase activity
GO:0009007 site-specific DNA-methyltransferase (adenine-specific) activity
GO:0046872 metal ion binding
Biological Process
GO:0009307 DNA restriction-modification system
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3s1s, PDBe:3s1s, PDBj:3s1s
PDBsum3s1s
PubMed21724614
UniProtG1K3S1

[Back to BioLiP]