Structure of PDB 3ce6 Chain D Binding Site BS01

Receptor Information
>3ce6 Chain D (length=484) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTPDVRNGIDFKIADLSLADFGRKELRIAEHEMPGLMSLRREYAEVQPLK
GARISGSLHMTVQTAVLIETLTALGAEVRWASCNIFSTQDHAAAAVVVGP
HGTPDEPKGVPVFAWKGETLEEYWWAAEQMLTWPDPDKPANMILDDGGDA
TMLVLRGMQYEKAGVVPPAEEDDPAEWKVFLNLLRTRFETDKDKWTKIAE
SVKGVTEETTTGVLRLYQFAAAGDLAFPAINVNDSVTKSKFDNKYGTRHS
LIDGINRGTDALIGGKKVLICGYGDVGKGCAEAMKGQGARVSVTEIDPIN
ALQAMMEGFDVVTVEEAIGDADIVVTATGNKDIIMLEHIKAMKDHAILGN
IGHFDNEIDMAGLERSGATRVNVKPQVDLWTFGDTGRSIIVLSEGRLLNL
GNATGHPSFVMSNSFANQTIAQIELWTKNDEYDNEVYRLPKHLDEKVARI
HVEALGGHLTKLTKEQAEYLGVDVEPYKPDHYRY
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain3ce6 Chain C Residue 550 [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)		K489 Y493
Binding residue
(residue number reindexed from 1)		K478 Y482
Annotation score2
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) H59 S82 S87 D146 E208 N233 K238 D242 N243 T247 H353 H406 S414 Q418
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

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

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