Structure of PDB 5eub Chain A Binding Site BS01

Receptor Information
>5eub Chain A (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKIGIIGGTGLDDPEILEGRTEKYVDTPFGKPSDALILGKIKNVDCVLLA
RHGRQHTIMPSKVNYQANIWALKEEGCTHVIVTTACGSLREEIQPGDIVI
IDQFIDRTTMRPQSFYDGSHSCARGVCHIPMAEPFCPKTREVLIETAKKL
GLRCHSKGTMVTIEGPRFSSRAESFMFRTWGADVINMTTVPEVVLAKEAG
ICYASIAMATDYDCWKEHEEAVSVDRVLKTLKENANKAKSLLLTTIPQIG
STEWSETLHNLKNMAQFSVLLP
Ligand information
Ligand ID5S7
InChIInChI=1S/C11H16N6O3S/c1-21-2-4-6(18)7(19)10(20-4)17-3-14-5-8(12)15-11(13)16-9(5)17/h3-4,6-7,10,18-19H,2H2,1H3,(H4,12,13,15,16)/t4-,6-,7-,10-/m1/s1
InChIKeyPOSHIZZVLUQFIQ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CSCC1C(C(C(O1)n2cnc3c2nc(nc3N)N)O)O
CACTVS 3.385CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(N)nc23
OpenEye OEToolkits 2.0.4CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc(nc3N)N)O)O
CACTVS 3.385CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(N)nc23
FormulaC11 H16 N6 O3 S
Name(2~{R},3~{R},4~{S},5~{S})-2-[2,6-bis(azanyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol;
2-amino-5'-deoxy-5'-(methylthio)adenosine
ChEMBL
DrugBank
ZINCZINC000584905297
PDB chain5eub Chain A Residue 303 [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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PDB5eub Crystal structure of human 5'-deoxy-5'-methylthioadenosine phosphorylase in complex with 2-amino-MTA and sulfate
Resolution1.81 Å
Binding residue
(original residue number in PDB)		A94 C95 G96 F177 I194 N195 T219 D220 D222 V236
Binding residue
(residue number reindexed from 1)		A85 C86 G87 F168 I185 N186 T210 D211 D213 V227
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) T18 P41 H65 I67 M68 A94 M196 T197 D220 D222 V233
Catalytic site (residue number reindexed from 1) T9 P32 H56 I58 M59 A85 M187 T188 D211 D213 V224
Enzyme Commision number 2.4.2.28: S-methyl-5'-thioadenosine phosphorylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004645 1,4-alpha-oligoglucan phosphorylase activity
GO:0005515 protein binding
GO:0016757 glycosyltransferase activity
GO:0016763 pentosyltransferase activity
GO:0017061 S-methyl-5-thioadenosine phosphorylase activity
Biological Process
GO:0006139 nucleobase-containing compound metabolic process
GO:0006166 purine ribonucleoside salvage
GO:0006738 nicotinamide riboside catabolic process
GO:0009116 nucleoside metabolic process
GO:0019509 L-methionine salvage from methylthioadenosine
GO:0032259 methylation
GO:0033574 response to testosterone
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5eub, PDBe:5eub, PDBj:5eub
PDBsum5eub
PubMed
UniProtQ13126|MTAP_HUMAN S-methyl-5'-thioadenosine phosphorylase (Gene Name=MTAP)

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