Structure of PDB 1g99 Chain A Binding Site BS01

Receptor Information
>1g99 Chain A (length=398) Species: 2210 (Methanosarcina thermophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKK
LEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFT
TSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTA
FHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAE
ETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIV
PFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAEL
ALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGI
GIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVET
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 chain1g99 Chain A Residue 410 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1g99 Urkinase: structure of acetate kinase, a member of the ASKHA superfamily of phosphotransferases.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		N211 D283 F284 R285 G331 I332 N335 S336
Binding residue
(residue number reindexed from 1)		N211 D283 F284 R285 G331 I332 N335 S336
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) N7 R91 H180 R241 E384
Catalytic site (residue number reindexed from 1) N7 R91 H180 R241 E384
Enzyme Commision number 2.7.2.1: acetate kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0005524 ATP binding
GO:0008776 acetate kinase activity
GO:0016301 kinase activity
GO:0016774 phosphotransferase activity, carboxyl group as acceptor
GO:0046872 metal ion binding
Biological Process
GO:0006082 organic acid metabolic process
GO:0006083 acetate metabolic process
GO:0006085 acetyl-CoA biosynthetic process
GO:0016310 phosphorylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1g99, PDBe:1g99, PDBj:1g99
PDBsum1g99
PubMed11133963
UniProtP38502|ACKA_METTE Acetate kinase (Gene Name=ackA)

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