Structure of PDB 3k5i Chain B Binding Site BS01

Receptor Information
>3k5i Chain B (length=376) Species: 5057 (Aspergillus clavatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MWNSRKVGVLGGGQLGRMLVESANRLNIQVNVLDADNSPAKQISAHDGHV
TGSFKEREAVRQLAKTCDVVTAEIEHVDTYALEEVASEVKIEPSWQAIRT
IQNKFNQKEHLRKYGIPMAEHRELVENTPAELAKVGEQLGYPLMLKSKTR
GNFRVNSQDDIPEALEALKDRPLYAEKWAYFKMELAVIVVKTKDEVLSYP
TVETVQEDSICKLVYAPARNVSDAINQKAQELARKAVAAFDGKGVFGVEM
FLLEDDSIMLCEIASRIHNSGHYTIEGCALSQFDAHLRAILDLPIPAQSL
EIRQPSIMLNIIGGAAPDTHLQAAECALSIPNASIHLYSKGAAKPGRKMG
HITVTAPTMHEAETHIQPLIDVVDRI
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 chain3k5i Chain B Residue 400 [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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PDB3k5i Structural and functional studies of Aspergillus clavatus N(5)-carboxyaminoimidazole ribonucleotide synthetase
Resolution2.0 Å
Binding residue
(original residue number in PDB)		K104 K146 N157 E181 W183 A184 F186 E189 Q211 F256 C266 E267
Binding residue
(residue number reindexed from 1)		K104 K146 N152 E176 W178 A179 F181 E184 Q206 F251 C261 E262
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) E254 E267 N274 S275 K353
Catalytic site (residue number reindexed from 1) E249 E262 N269 S270 K348
Enzyme Commision number 4.1.1.21: phosphoribosylaminoimidazole carboxylase.
Gene Ontology
Molecular Function
GO:0004638 phosphoribosylaminoimidazole carboxylase activity
GO:0005524 ATP binding
GO:0046872 metal ion binding
Biological Process
GO:0006189 'de novo' IMP biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3k5i, PDBe:3k5i, PDBj:3k5i
PDBsum3k5i
PubMed20050602
UniProtA1CII2

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