Structure of PDB 3g1u Chain B Binding Site BS01

Receptor Information
>3g1u Chain B (length=412) Species: 5664 (Leishmania major) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DYKVKDISLAEWGRKAIELAENEMPGLMELRREYGPSQPLKGAKIAGCLH
MTVQTAVLIETLKALGAELRWSSCNIFSTQDNAAAAIAKTGVPVFAWKGE
TDEEYEWCIAQTVKGFSGDGLPNMILDDGGDLTNLVIDRYPELVPKIFGI
SEETTTGVKNLYKRLSKGNLPISAINVNDFDNLYGCRESLVDGIKRATDV
MIAGKTCCVCGYGDVGKGCAAALRAFGARVVVTEVDPINALQASMEGYQV
ALVEDVMADAHIFVTTTGNDDIITSDHFPHMRDDAIVCNIGHFDTEIQVG
WLEANAKEHVEIKPQVDRYTMENGRHIILLAKGRLVNLGCASGHPSFVMS
NSFTNQVLAQIELWSNRDNGKYPRGDKAGVFFLPKALDEKVAALHLAHVG
AKLTKLTPKQAE
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 chain3g1u Chain B Residue 438 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3g1u Crystal structure of Leishmania major S-adenosylhomocysteine hydrolase
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L51 H52 T54 Q56 D130 E155 T156 H300 L346 G351 H352 M357
Binding residue
(residue number reindexed from 1)		L49 H50 T52 Q54 D128 E153 T154 H292 L338 G343 H344 M349
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H52 S75 S80 D130 E155 N180 D189 N190 C194 H300 H352 S360 Q364
Catalytic site (residue number reindexed from 1) H50 S73 S78 D128 E153 N178 D181 N182 C186 H292 H344 S352 Q356
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:3g1u, PDBe:3g1u, PDBj:3g1u
PDBsum3g1u
PubMed
UniProtQ4Q124

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