Structure of PDB 5tc5 Chain A Binding Site BS01

Receptor Information
>5tc5 Chain A (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHENLYFQSMASGAVKIGIIGGTGLDDPEILEGRTEKYVDTPFGKPSDAL
ILGKIKNVDCVLLARHGRQHTIMPSKVNYQANIWALKEEGCTHVIVTTAC
GSLREEIQPGDIVIIDQFIDRTTMRPQSFYDGSHSCARGVCHIPMAEPFC
PKTREVLIETAKKLGLRCHSKGTMVTIEGPRFSSRAESFMFRTWGADVIN
MTTVPEVVLAKEAGICYASIAMATDYDCWKEHEEAVSVDRVLKTLKENAN
KAKSLLLTTIPQIGSTEWSETLHNLKNMAQFSVLLP
Ligand information
Ligand IDBIG
InChIInChI=1S/C16H25N5OS/c1-2-3-4-23-9-12-7-21(8-13(12)22)6-11-5-18-15-14(11)19-10-20-16(15)17/h5,10,12-13,18,22H,2-4,6-9H2,1H3,(H2,17,19,20)/t12-,13+/m1/s1
InChIKeyLTSUEVPGSXUJHT-OLZOCXBDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N
OpenEye OEToolkits 1.5.0CCCCSC[C@H]1C[N@](C[C@@H]1O)Cc2c[nH]c3c2ncnc3N
CACTVS 3.341CCCCSC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23
CACTVS 3.341CCCCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc23
ACDLabs 10.04S(CCCC)CC3CN(Cc2cnc1c2ncnc1N)CC3O
FormulaC16 H25 N5 O S
Name(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol;
butylthio-DADMe-Immucillin A
ChEMBLCHEMBL1231347
DrugBankDB07463
ZINCZINC000013648011
PDB chain5tc5 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5tc5 TBA
Resolution1.96 Å
Binding residue
(original residue number in PDB)		A94 C95 G96 F177 I194 M196 D220 D222 V236
Binding residue
(residue number reindexed from 1)		A99 C100 G101 F182 I199 M201 D225 D227 V241
Annotation score1
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) T23 P46 H70 I72 M73 A99 M201 T202 D225 D227 V238
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:5tc5, PDBe:5tc5, PDBj:5tc5
PDBsum5tc5
PubMed
UniProtQ13126|MTAP_HUMAN S-methyl-5'-thioadenosine phosphorylase (Gene Name=MTAP)

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