Structure of PDB 7lhu Chain B Binding Site BS02

Receptor Information
>7lhu Chain B (length=209) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTEPQLRELAARGAAELDGATATDMLRWTDETFGDTCNYVVASNMADAVL
VDLAAKVRPGVPVIFLDTGYHFVETIGTRDAIESVYDVRVLNVTPEHTVA
EQDELLGKDLFARNPHECCRLRKVVPLGKTLRGYSAWVTGLRRVDAPTRA
NAPLVSFDETFKLVKVNPLAAWTDQDVQEYIADNDVLVNPLVREGYPSIG
CAPCTAKPA
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain7lhu Chain B Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7lhu Crystal Structure of the [4Fe-4S] Cluster-Containing Adenosine-5'-phosphosulfate Reductase from Mycobacterium tuberculosis .
Resolution3.09 Å
Binding residue
(original residue number in PDB)		A64 S65 N66 L88 T161 G162
Binding residue
(residue number reindexed from 1)		A42 S43 N44 L66 T139 G140
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) V214 Y218
Catalytic site (residue number reindexed from 1) V192 Y196
Enzyme Commision number 1.8.4.10: adenylyl-sulfate reductase (thioredoxin).
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004604 phosphoadenylyl-sulfate reductase (thioredoxin) activity
GO:0016491 oxidoreductase activity
GO:0043866 adenylyl-sulfate reductase (thioredoxin) activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0019344 cysteine biosynthetic process
GO:0019379 sulfate assimilation, phosphoadenylyl sulfate reduction by phosphoadenylyl-sulfate reductase (thioredoxin)
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7lhu, PDBe:7lhu, PDBj:7lhu
PDBsum7lhu
PubMed34095667
UniProtP9WIK3|CYSH_MYCTU Adenosine 5'-phosphosulfate reductase (Gene Name=cysH)

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