Structure of PDB 3eb0 Chain A Binding Site BS01

Receptor Information
>3eb0 Chain A (length=312) Species: 353152 (Cryptosporidium parvum Iowa II) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKKYSLGKTLGTGFGIVCEVFDIESGKRFALKKVLQDPRYKNRELDIMKV
LDHVNIIKLVDYFYTTNKYLNVIMEYVPDTLHKVLKSFIRSGRSIPMNLI
SIYIYQLFRAVGFIHSLGICHRDIKPQNLLVNSKDNTLKLCDFGSAKKLI
PSEPSVAYICSRFYRAPELMLGATEYTPSIDLWSIGCVFGELILGKPLFS
GETSIDQLVRIIQIMGTPTKEQMIRMNPHYVRFPTLKAKDWRKILPEGTP
SLAIDLLEQILRYEPDLRINPYEAMAHPFFDHLRNSIPQLFNFSPYELSI
IPGNVLNRILPK
Ligand information
Ligand IDDRK
InChIInChI=1S/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,21,23-25H,9-11H2/t12-/m0/s1
InChIKeyCKLAPOFDFZKCPB-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[CH](O)CCONc1c([nH]c2ccccc12)C3=C4C=CC=CC4=NC3=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c([nH]2)C3=C4C=CC=CC4=NC3=O)NOCCC(CO)O
ACDLabs 10.04O=C2N=C1C=CC=CC1=C2c4c(NOCCC(O)CO)c3ccccc3n4
CACTVS 3.341OC[C@@H](O)CCONc1c([nH]c2ccccc12)C3=C4C=CC=CC4=NC3=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c([nH]2)C3=C4C=CC=CC4=NC3=O)NOCC[C@@H](CO)O
FormulaC20 H19 N3 O4
Name3-({[(3S)-3,4-dihydroxybutyl]oxy}amino)-1H,2'H-2,3'-biindol-2'-one;
Indirubin_E804
ChEMBL
DrugBankDB07676
ZINCZINC000033943519
PDB chain3eb0 Chain A Residue 384 [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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PDB3eb0 Crystal Structure of cgd4_240 from cryptosporidium Parvum in complex with indirubin E804
Resolution2.65 Å
Binding residue
(original residue number in PDB)		L15 A36 M117 Y119 V120 T123 Q170 L173
Binding residue
(residue number reindexed from 1)		L10 A30 M74 Y76 V77 T80 Q127 L130
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D166 K168 N171 D185 S204
Catalytic site (residue number reindexed from 1) D123 K125 N128 D142 S161
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3eb0, PDBe:3eb0, PDBj:3eb0
PDBsum3eb0
PubMed
UniProtA3FQN0

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