Structure of PDB 3h9u Chain C Binding Site BS02

Receptor Information
>3h9u Chain C (length=435) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMYKVRDISLAEWGRRELELAENEMPGLMELRREYGPSKPLKGAKIAGCL
HMTMQTAVLIETLVELGAEVRWASCNIFSTQDHAAAAIAKRGIPVFAWKG
ETEEEYMWCMKQTLKGFSGDGYPNMLLDDGGDLTNYVLDECELDGKIYGV
SEETTTGVKNLYKRLQRGKLTIPAMNVNDSVTKSKFDNLYGCRESLVDGI
KRATDVMIAGKTACVCGYGDVGKGCAAALRGFGARVVVTEVDPINALQAA
MEGYQVLLVEDVVEEAHIFVTTTGNDDIITSEHFPRMRDDAIVCNIGHFD
TEIQVAWLKANAKERVEVKPQVDRYTMANGRHIILLAEGRLVNLGCASGH
PSFVMSNSFCNQVLAQIELWTNRDTGKYPRGAKAQVYFLPKKLDEKVAAL
HLGKLGAKLTKLTPKQAEYINCPVDGPFKPDHYRY
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 chain3h9u Chain C Residue 438 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3h9u Crystal structure of S-adenosyl homocysteine hydrolase (SAHH) from Trypanosoma brucei
Resolution1.9 Å
Binding residue
(original residue number in PDB)		T54 Q56 L346 H352 M357
Binding residue
(residue number reindexed from 1)		T53 Q55 L344 H350 M355
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H52 S75 S80 D130 E155 N180 K185 D189 N190 C194 H300 H352 S360 Q364
Catalytic site (residue number reindexed from 1) H51 S74 S79 D129 E153 N178 K183 D187 N188 C192 H298 H350 S358 Q362
Enzyme Commision number 3.13.2.1: adenosylhomocysteinase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004013 adenosylhomocysteinase activity
GO:0016787 hydrolase activity
Biological Process
GO:0006730 one-carbon metabolic process
GO:0033353 S-adenosylmethionine cycle
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3h9u, PDBe:3h9u, PDBj:3h9u
PDBsum3h9u
PubMed
UniProtQ383X0

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