Structure of PDB 3k5i Chain B Binding Site BS03

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 IDAIR
InChIInChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/t4-,6-,7-,8-/m1/s1
InChIKeyPDACUKOKVHBVHJ-XVFCMESISA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1cncn1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1c(n(cn1)C2C(C(C(O2)COP(=O)(O)O)O)O)N
OpenEye OEToolkits 1.5.0c1c(n(cn1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N
ACDLabs 10.04O=P(O)(O)OCC2OC(n1cncc1N)C(O)C2O
CACTVS 3.341Nc1cncn1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
FormulaC8 H14 N3 O7 P
Name5-AMINOIMIDAZOLE RIBONUCLEOTIDE
ChEMBLCHEMBL1230914
DrugBank
ZINC
PDB chain3k5i Chain B Residue 402 [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)		G13 Q14 L15 E73 R271 K345 R352
Binding residue
(residue number reindexed from 1)		G13 Q14 L15 E73 R266 K340 R347
Annotation score5
Binding affinityPDBbind-CN: -logKd/Ki=4.70,Kd=20uM
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

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

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