Structure of PDB 2q6i Chain A Binding Site BS01

Receptor Information
>2q6i Chain A (length=266) 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
VGPRIDPKQIVRLPYASASEVEGGIRGEVVRIDRAFGNVWTNIPTHLIGS
MRLEVKIEALSDTVLELPFCKTFGEVDEGQPLLYLNSRGRLALGLNQSNF
IEKWPVVPGDSITVSP
Ligand information
Ligand ID5CD
InChIInChI=1S/C10H12ClN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1
InChIKeyIYSNPOMTKFZDHZ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CCl)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CCl)O)O)N
ACDLabs 10.04ClCC3OC(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)CCl)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CCl)[C@@H](O)[C@H]3O
FormulaC10 H12 Cl N5 O3
Name5'-CHLORO-5'-DEOXYADENOSINE
ChEMBLCHEMBL404658
DrugBank
ZINCZINC000012958365
PDB chain2q6i Chain A Residue 500 [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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PDB2q6i Discovery and characterization of a marine bacterial SAM-dependent chlorinase
Resolution2.6 Å
Binding residue
(original residue number in PDB)		D11 F45 Y70 Y72 P73 T75 W129 G131
Binding residue
(residue number reindexed from 1)		D11 F45 Y70 Y72 P73 T75 W129 G131
Annotation score5
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:2q6i, PDBe:2q6i, PDBj:2q6i
PDBsum2q6i
PubMed18059261
UniProtA4X3Q0|SALL_SALTO Adenosyl-chloride synthase (Gene Name=salL)

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