Structure of PDB 9jd2 Chain A Binding Site BS01

Receptor Information

>9jd2 Chain A (length=273) Species: 272557 (Aeropyrum pernix K1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

EITRPPGVRAHVGVIGGSGLYDPGIVENPVEVKVSTPYGNPSDFIVVGDV
AGVKVAFLPRHGRGHRIPPHAINYRANIWALKALGVKWVISVSAVGSLRE
DYRPGDFVVPDQFIDMTKNRRHYTFYDGPVTVHVSMADPFCEDLRQRLID
SGRRLGYTVHERGTYVCIEGPRFSTRAESRVWKDVFKADIIGMTLVPEIN
LACEAQLCYATLAMVTDYDVWADRPVTAEEVERVMISNVERARRMLYDVI
PKLAGEPELERCSCCRALDTAAI

Ligand information

Ligand ID

MTA

InChI

InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1

InChIKey

WUUGFSXJNOTRMR-IOSLPCCCSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CSCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341	CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04	n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSC)N
CACTVS 3.341	CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0	CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O

Formula

C11 H15 N5 O3 S

Name

5'-DEOXY-5'-METHYLTHIOADENOSINE

PDB chain

9jd2 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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Structure summary

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PDB	9jd2 Crystal Structure of 5'-Deoxy-5'-methylthioadenosine phosphorylase from Aeropyrum pernix complex with 5'-Deoxy-5'-methylthioadenosine 353K
Resolution	1.62 Å
Binding residue (original residue number in PDB)	V97 G98 F175 I193 M195 D219 V233
Binding residue (residue number reindexed from 1)	V95 G96 F173 I191 M193 D217 V231
Annotation score	5

External links

PDB	RCSB:9jd2, PDBe:9jd2, PDBj:9jd2
PDBsum	9jd2
PubMed
UniProt	Q9YAQ8\|MTAP_AERPE S-methyl-5'-thioadenosine phosphorylase (Gene Name=mtnP)

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