Structure of PDB 2q6l Chain A Binding Site BS01

Receptor Information
>2q6l 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]
GGMQHNLIAFLSDVGSADEAHALCKGVMYGVAPAATIVDITHDVAPFDVR
EGALFLADVPHSFPAHTVICATVYPETGTATHTIAVRNEKGQLLVGPNNG
LLSFALDASPAVECHEVLSPDVMNQPVTPTWYSKDIVAACAAHLAAGTDL
AAVGPRIDPKQIVRLPYASASEVGIRGEVVRIDRAFGNVWTNIPTHLIRL
EVKTVLELPFCKTFGEVDEGQPLLYLNSRGRLALGLNQSNFIEKWPVVPG
DSITVSP
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 chain2q6l 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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PDB2q6l Discovery and characterization of a marine bacterial SAM-dependent chlorinase
Resolution2.72 Å
Binding residue
(original residue number in PDB)		D11 F45 Y72 P73 T75 T128 W129 Y130 S131
Binding residue
(residue number reindexed from 1)		D13 F47 Y74 P75 T77 T130 W131 Y132 S133
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:2q6l, PDBe:2q6l, PDBj:2q6l
PDBsum2q6l
PubMed18059261
UniProtA4X3Q0|SALL_SALTO Adenosyl-chloride synthase (Gene Name=salL)

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