Structure of PDB 1m7g Chain D Binding Site BS01

Receptor Information
>1m7g Chain D (length=183) Species: 5076 (Penicillium chrysogenum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QRGLTIWLTGLSASGKSTLAVELEHQLVRDRRVHAYRLDGDNIRFGLNKD
LGFSEADRNENIRRIAEVAKLFADSNSIAITSFISPYRKDRDTARQLHEV
ATTGLPFVEVYVDVPVEVAEQRDPKGLYKKAREGVIKEFTGISAPYEAPA
NPEVHVKNYELPVQDAVKQIIDYLDTKGYLPAK
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain1m7g Chain D Residue 1309 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1m7g Ligand-Induced Structural Changes in Adenosine 5'-Phosphosulfate Kinase from Penicillium chrysogenum.
Resolution1.43 Å
Binding residue
(original residue number in PDB)		A35 S36 G37 K38 S39 T40
Binding residue
(residue number reindexed from 1)		A13 S14 G15 K16 S17 T18
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.25: adenylyl-sulfate kinase.
Gene Ontology
Molecular Function
GO:0004020 adenylylsulfate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0000103 sulfate assimilation
GO:0009086 methionine biosynthetic process
GO:0016310 phosphorylation
GO:0019344 cysteine biosynthetic process
GO:0070814 hydrogen sulfide biosynthetic process
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1m7g, PDBe:1m7g, PDBj:1m7g
PDBsum1m7g
PubMed12427029
UniProtQ12657|KAPS_PENCH Adenylyl-sulfate kinase

[Back to BioLiP]