Structure of PDB 4ix4 Chain B Binding Site BS01

Receptor Information
>4ix4 Chain B (length=350) Species: 296587 (Micromonas commoda) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKARGGPKTLRRTPGVEPKDIRVLPGPLGSGNFGTVFRGVFKGDQDVVLK
NAKADVMAAEELLECEMDVNYHVHANAKGTCARFMGCIELGAKDGGEIYN
GTLTEGLWLMWANEGENTVEALMRRGTAPLATAMACADATELGVTKKAMR
ELLGSLARLHECGVVHRDVKPANLIAAEKDGGVLKLIDLGAAALCLPLPE
TLNYYPGDGPADPRYAKADELYLLPPGSPRPTKDNAAKLWEAHKPDRFDS
WSAGCVMLQLAVVGLRTDAGLERFLADYKAVGYDVNAFRGEKSGEYGTMD
FAALDANGGAGWDLCQRLMEAERDARASCEAALSHAFFDAAALEHHHHHH
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 chain4ix4 Chain B Residue 601 [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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PDB4ix4 Structure of the catalytic domain of a state transition kinase homolog from Micromonas algae
Resolution1.499 Å
Binding residue
(original residue number in PDB)		L178 G179 S180 G181 V186 V198 A262 N263 E264 I325 I337
Binding residue
(residue number reindexed from 1)		L28 G29 S30 G31 V36 V48 A112 N113 E114 I175 I187
Annotation score4
Enzymatic activity
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
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Biological Process
External links
PDB RCSB:4ix4, PDBe:4ix4, PDBj:4ix4
PDBsum4ix4
PubMed23794031
UniProtC1EBN1

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