Structure of PDB 1k27 Chain A Binding Site BS02

Receptor Information
>1k27 Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVKIGIIGGTGLDDPEILEGRTEKYVDTPFGKPSDALILGKIKNVDCVLL
ARHGRQHTIMPSKVNYQANIWALKEEGCTHVIVTTACGSLREEIQPGDIV
IIDQFIDRTTMRPQSFYDGSHSCARGVCHIPMAEPFCPKTREVLIETAKK
LGLRCHSKGTMVTIEGPRFSSRAESFMFRTWGADVINMTTVPEVVLAKEA
GICYASIAMATDYDCWEEAVSVDRVLKTLKENANKAKSLLLTTIPQIGST
EWSETLHNLKNMAQFSVLLP
Ligand information
Ligand IDMTM
InChIInChI=1S/C12H19N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-12,14,17-19H,3,13H2,1H3,(H,15,16)/t6-,8+,10-,11+,12?/m1/s1
InChIKeyYLCQGEBEQIBOOJ-BOFBLULFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c2c[nH]c3[C@H](N)NC=Nc23
CACTVS 3.341CSC[CH]1N[CH]([CH](O)[CH]1O)c2c[nH]c3[CH](N)NC=Nc23
OpenEye OEToolkits 1.5.0CSC[C@@H]1[C@H]([C@H]([C@@H](N1)c2c[nH]c3c2N=CNC3N)O)O
OpenEye OEToolkits 1.5.0CSCC1C(C(C(N1)c2c[nH]c3c2N=CNC3N)O)O
ACDLabs 10.04OC3C(O)C(c2c1N=CNC(N)c1nc2)NC3CSC
FormulaC12 H19 N5 O2 S
Name(3S,4R)-2-(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-5-[(METHYLSULFANYL)METHYL]PYRROLIDINE-3,4-DIOL;
(1S)-1-(9-DEAZAADENIN-9-YL)-1,4,5-TRIDEOXY-1,4-IMINO-5-METHYLTHIO-D-RIBITOL
ChEMBL
DrugBankDB02158
ZINC
PDB chain1k27 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1k27 Picomolar transition state analogue inhibitors of human 5'-methylthioadenosine phosphorylase and X-ray structure with MT-immucillin-A
Resolution1.95 Å
Binding residue
(original residue number in PDB)		A94 C95 G96 F177 N195 M196 D220 V236
Binding residue
(residue number reindexed from 1)		A86 C87 G88 F169 N187 M188 D212 V225
Annotation score1
Binding affinityMOAD: Ki=1nM
PDBbind-CN: -logKd/Ki=9.00,Ki=1.0nM
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) T10 P33 H57 I59 M60 A86 M188 T189 D212 D214 V222
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:1k27, PDBe:1k27, PDBj:1k27
PDBsum1k27
PubMed14705926
UniProtQ13126|MTAP_HUMAN S-methyl-5'-thioadenosine phosphorylase (Gene Name=MTAP)

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