Structure of PDB 2cj9 Chain A Binding Site BS02

Receptor Information
>2cj9 Chain A (length=477) Species: 269797 (Methanosarcina barkeri str. Fusaro) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMKLQFNLKAYFAKDAIAALFEEANSTLLTRGAPEGQGAKVTEWDRIEL
TLQSGRYVRVHDAIFRLRKQLAEGIEVESFIIKVPADHELRMLKVPYIKS
MENIEGGIQLELEVGEAEMKNRVPDRILTLLEEKIEAAKAEHWNLLWQRE
PMEHPFKEDPTQAMMKEGWLKRGSSRGQWIHGPQSARIFRTFEKIVLEEL
LEPLGYREMIFPKLVTWEVWMKSGHAKGVYPEIYYVCPPQTRDPDYWEEV
ADYYKVTHEVPTKLIKEKIAEPIGGMCYAQCPPFWMYVAGETLPNEEIPV
KVFDRSGTSHRYESGGIHGIERVDEFHRIEIVWIGTKEEVLKCAEELHDR
YMHIFNDILDIEWRKARVTPWFMAQEGLLGLAEENTVGTTDYEACLPYRG
PDGEWLEFQNVSINGDKYPKGFNVKLQSGDELWSGCSGVGLERWAAVFLA
QKGLDPANWPEEFRNRVGEMPKGIRFL
Ligand information
Ligand IDSSA
InChIInChI=1S/C13H19N7O8S/c14-5(1-21)12(24)19-29(25,26)27-2-6-8(22)9(23)13(28-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
InChIKeyHQXFJGONGJPTLZ-YTMOPEAISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](CO)N)O)O)N
CACTVS 3.341N[CH](CO)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.341N[C@@H](CO)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)CO
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CO)N)O)O)N
FormulaC13 H19 N7 O8 S
Name5'-O-(N-(L-SERYL)-SULFAMOYL)ADENOSINE
ChEMBLCHEMBL1163070
DrugBankDB03869
ZINCZINC000013542770
PDB chain2cj9 Chain A Residue 1505 [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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PDB2cj9 Structure of the Unusual Seryl-tRNA Synthetase Reveals a Distinct Zinc-Dependent Mode of Substrate Recognition
Resolution2.3 Å
Binding residue
(original residue number in PDB)		R336 E338 V348 F351 R353 E355 W396 Q400 E432 F433 Q434 N435 G463 R468
Binding residue
(residue number reindexed from 1)		R311 E313 V323 F326 R328 E330 W371 Q375 E407 F408 Q409 N410 G438 R443
Annotation score2
Enzymatic activity
Enzyme Commision number 6.1.1.11: serine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004828 serine-tRNA ligase activity
GO:0005524 ATP binding
GO:0008270 zinc ion binding
GO:0046872 metal ion binding
Biological Process
GO:0006412 translation
GO:0006434 seryl-tRNA aminoacylation
GO:0016260 selenocysteine biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2cj9, PDBe:2cj9, PDBj:2cj9
PDBsum2cj9
PubMed16675947
UniProtQ46AN5|SYS2_METBF Type-2 serine--tRNA ligase (Gene Name=serS2)

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