Structure of PDB 3lnb Chain A Binding Site BS01

Receptor Information
>3lnb Chain A (length=252) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MMTNLQKEFFKRLKIPAKEITFNDLDEILLNMGMILPFENLDIMAGTIKN
ISKNNLVEKLLIQKRGGLCYELNSLLYYFLMDCGFQVYKVAGTVYDLYDN
KWKPDDGHVIIILHHNKKDYVIDAGFASHLPLHPVPFSGEVISSQTGEYR
IRKRTTQKGTHILEMRKDEWKIGYAFTLDPIDEQKVNNIQKVIVEHKESP
FNKGAITCKLTNYGHISLTNKNYTETFKGTKNKRPIESKDYARILRESFG
IT
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain3lnb Chain A Residue 1001 [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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PDB3lnb The Bacillus anthracis arylamine N-acetyltransferase ((BACAN)NAT1) that inactivates sulfamethoxazole, reveals unusual structural features compared with the other NAT isoenzymes.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		F38 C69 F126 A127 S128 P215 F216 I221 H230 S232 T234 N237 K248
Binding residue
(residue number reindexed from 1)		F38 C69 F126 A127 S128 P200 F201 I206 H215 S217 T219 N222 K233
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) E39 K64 C69 H108 D123
Catalytic site (residue number reindexed from 1) E39 K64 C69 H108 D123
Enzyme Commision number 2.3.1.5: arylamine N-acetyltransferase.
Gene Ontology
Molecular Function
GO:0016407 acetyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:3lnb, PDBe:3lnb, PDBj:3lnb
PDBsum3lnb
PubMed22062153
UniProtA0A6L7HKL6

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