Structure of PDB 3ce6 Chain A Binding Site BS02

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 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 A 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)		T219 T220 T221 N253 G284 D285 V286 T304 E305 I306 N310 T338 G339 N340 I343 I361 G362 H363 N409 H416
Binding residue
(residue number reindexed from 1)		T210 T211 T212 N244 G275 D276 V277 T295 E296 I297 N301 T329 G330 N331 I334 I352 G353 H354 N400 H407
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) 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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