Structure of PDB 4ix5 Chain B Binding Site BS02

Receptor Information
>4ix5 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 IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain4ix5 Chain B Residue 602 [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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PDB4ix5 Structure of the catalytic domain of a state transition kinase homolog from Micromonas algae
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L178 G179 S180 G181 V186 V198 A262 N263 E264 I325 I337 D338
Binding residue
(residue number reindexed from 1)		L28 G29 S30 G31 V36 V48 A112 N113 E114 I175 I187 D188
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
View graph for
Biological Process
External links
PDB RCSB:4ix5, PDBe:4ix5, PDBj:4ix5
PDBsum4ix5
PubMed23794031
UniProtC1EBN1

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