Structure of PDB 3ce6 Chain A Binding Site BS01

Receptor Information
>3ce6 Chain A (length=486) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLTPDVRNGIDFKIADLSLADFGRKELRIAEHEMPGLMSLRREYAEVQPL
KGARISGSLHMTVQTAVLIETLTALGAEVRWASCNIFSTQDHAAAAVVVG
PHGTPDEPKGVPVFAWKGETLEEYWWAAEQMLTWPDPDKPANMILDDGGD
ATMLVLRGMQYEKAGVVPPAEEDDPAEWKVFLNLLRTRFETDKDKWTKIA
ESVKGVTEETTTGVLRLYQFAAAGDLAFPAINVNDSVTKSKFDNKYGTRH
SLIDGINRGTDALIGGKKVLICGYGDVGKGCAEAMKGQGARVSVTEIDPI
NALQAMMEGFDVVTVEEAIGDADIVVTATGNKDIIMLEHIKAMKDHAILG
NIGHFDNEIDMAGLERSGATRVNVKPQVDLWTFGDTGRSIIVLSEGRLLN
LGNATGHPSFVMSNSFANQTIAQIELWTKNDEYDNEVYRLPKHLDEKVAR
IHVEALGGHLTKLTKEQAEYLGVDVEGPYKPDHYRY
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 chain3ce6 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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PDB3ce6 Crystal structures of Mycobacterium tuberculosis S-adenosyl-L-homocysteine hydrolase in ternary complex with substrate and inhibitors.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		H69 T71 Q73 D156 E218 T219 D252 H363 L410 G415 H416 M421
Binding residue
(residue number reindexed from 1)		H60 T62 Q64 D147 E209 T210 D243 H354 L401 G406 H407 M412
Annotation score5
Binding affinityMOAD: ic50~500uM
Enzymatic activity
Catalytic site (original residue number in PDB) H69 S92 S97 D156 E218 N243 K248 D252 N253 T257 H363 H416 S424 Q428
Catalytic site (residue number reindexed from 1) H60 S83 S88 D147 E209 N234 K239 D243 N244 T248 H354 H407 S415 Q419
Enzyme Commision number 3.13.2.1: adenosylhomocysteinase.
Gene Ontology
Molecular Function
GO:0004013 adenosylhomocysteinase activity
GO:0005515 protein binding
GO:0016787 hydrolase activity
GO:0035375 zymogen binding
GO:0070403 NAD+ binding
Biological Process
GO:0006730 one-carbon metabolic process
GO:0009087 methionine catabolic process
GO:0033353 S-adenosylmethionine cycle
GO:0035635 entry of bacterium into host cell
GO:0044650 adhesion of symbiont to host cell
GO:0046085 adenosine metabolic process
GO:0071269 L-homocysteine biosynthetic process
Cellular Component
GO:0005576 extracellular region
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ce6, PDBe:3ce6, PDBj:3ce6
PDBsum3ce6
PubMed18815415
UniProtP9WGV3|SAHH_MYCTU Adenosylhomocysteinase (Gene Name=ahcY)

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