Structure of PDB 9jhv Chain A Binding Site BS01

Receptor Information

>9jhv 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

9jhv Chain A Residue 303 [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	9jhv Crystal Structure of 5'-Deoxy-5'-methylthioadenosine phosphorylase from Aeropyrum pernix complex with 5'-Deoxy-5'-methylthioadenosine 353K
Resolution	1.65 Å
Binding residue (original residue number in PDB)	V97 G98 F175 I193 M195 D219 D221 V233
Binding residue (residue number reindexed from 1)	V95 G96 F173 I191 M193 D217 D219 V231
Annotation score	5

External links

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

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