Structure of PDB 6yii Chain A Binding Site BS01

Receptor Information
>6yii Chain A (length=473) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSKSWNHDRAAKHIDQKIADVEEITIKDYVRDMSLESIPTSTAYRVDGVH
MYADIMNLEDMLNITAVEGTECHKRTLRFLDQHYRAVKRILNKVDARRVD
FHSQRLHSLFTKPYNTESGAETKRVQRAVATAQLIIDVLAETGDDDEQIP
AAKVRIGIDTGLALAVNNGRSGYREPLFLGDPANHAAKLASNNKARGIYL
TNNARKAIGLAESDEPEKSALTAIEIKACQDAAKLDVTSDEIVEEWREDL
KKNPIGGYQFSRQTPPLRDMDIYSLTPANSKRQEMVSLYADIDGFTAYVA
DHINEKTDDVVRTLHVIRSELERVVTSDFEGRRVRFIGDCVQALSCDGTA
HTTDEEKSVSEATRLAGALRSSFNLAIERLNAEGIETGDLGLAIGFDLGP
IAVTRLGAKGNRVRCAIGRSVIESEKRQCACSGVETAIGQVAYDAASKAV
QNLFGKSRKTSHLDYNEATEALA
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain6yii Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6yii Crystal structure of a class III adenylyl cyclase-like ATP-binding protein from Pseudomonas aeruginosa.
Resolution1.44 Å
Binding residue
(original residue number in PDB)		Y52 H107 F178 A183 N184 A187 K188 D291 I292 G294 T296 G338
Binding residue
(residue number reindexed from 1)		Y52 H107 F178 A183 N184 A187 K188 D291 I292 G294 T296 G338
Annotation score5
Enzymatic activity
Enzyme Commision number 4.6.1.26: uridylate cyclase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004016 adenylate cyclase activity
GO:0016829 lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0009190 cyclic nucleotide biosynthetic process
GO:0035556 intracellular signal transduction
GO:0051607 defense response to virus
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:6yii, PDBe:6yii, PDBj:6yii
PDBsum6yii
PubMed32454240
UniProtP0DV40|PYCC_PSEAI Uridylate cyclase (Gene Name=pycC)

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