Structure of PDB 2q6k Chain A Binding Site BS01

Receptor Information
>2q6k Chain A (length=257) Species: 369723 (Salinispora tropica CNB-440) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQHNLIAFLSDVGSADEAHALCKGVMYGVAPAATIVDITHDVAPFDVREG
ALFLADVPHSFPAHTVICAYVYPETGTATHTIAVRNEKGQLLVGPNNGLL
SFALDASPAVECHEVLSPDVMNQPVTPTWYGKDIVAACAAHLAAGTDLAA
VGPRIDPKQIVRLPYASASIRGEVVRIDRAFGNVWTNIPTHLIGRLEVKI
LSDTVLELPFCKTFGEVDEGQPLLYLNSRGRLALGLNQSNFIEKWPVVPG
DSITVSP
Ligand information
Ligand IDADN
InChIInChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKeyOIRDTQYFTABQOQ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
FormulaC10 H13 N5 O4
NameADENOSINE
ChEMBLCHEMBL477
DrugBankDB00640
ZINCZINC000002169830
PDB chain2q6k Chain A Residue 699 [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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PDB2q6k Discovery and characterization of a marine bacterial SAM-dependent chlorinase
Resolution1.55 Å
Binding residue
(original residue number in PDB)		D11 F45 Y70 Y72 P73 T75 W129
Binding residue
(residue number reindexed from 1)		D11 F45 Y70 Y72 P73 T75 W129
Annotation score3
Enzymatic activity
Enzyme Commision number 2.5.1.94: adenosyl-chloride synthase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups

View graph for
Molecular Function
External links
PDB RCSB:2q6k, PDBe:2q6k, PDBj:2q6k
PDBsum2q6k
PubMed18059261
UniProtA4X3Q0|SALL_SALTO Adenosyl-chloride synthase (Gene Name=salL)

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