Structure of PDB 5fbr Chain A Binding Site BS01

Receptor Information
>5fbr Chain A (length=465) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SWLLRLFESKLFDISMAISYLYNSKEPGVQAYIGNRLFCFRNEDVDFYLP
QLLNMYIHMDEDVGDAIKPYIVHRCRQSINFSLQCALLLGAYSSRGTKLR
KLILSRLAPEREFIKSLMAIGKRLATLPTKEQKTQRLISELSLLNHKLPA
RVWLPTAGFDHHVVRVPHTQAVVLNSKDKAPYLIYVEVLECENFDTTSVP
ARIPENVALKEPWQEKVRRIREGSPYGHLPNWRLLSVIVKCGDDLRQELL
AFQVLKQLQSIWEQERVPLWIKPYKILVISADSGMIEPVVNAVSIHQVKK
QSQLSLLDYFLQEHGSYTTEAFLSAQRNFVQSCAGYCLVCYLLQVKDRHN
GNILLDAEGHIIHIDFGFILSSSFKLTTEFVDVMGGLDGDMFNYYKMLML
QGLIAARKHMDKVVQIVEIMQQGSQLPCFHGSSTIRNLKERFHMSMTEEQ
LQLLVEQMVDGSMRS
Ligand information
Ligand ID5W7
InChIInChI=1S/C24H32ClN7O4S/c1-14-23(32-24(29-14)19(13-22(25)30-32)28-11-10-27-15(2)33)16-4-9-20(36-3)21(12-16)37(34,35)31-18-7-5-17(26)6-8-18/h4,9,12-13,17-18,28,31H,5-8,10-11,26H2,1-3H3,(H,27,33)/t17-,18-
InChIKeyHORACVGDHNAIMC-IYARVYRRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1[S](=O)(=O)N[C@@H]2CC[C@@H](N)CC2)c3n4nc(Cl)cc(NCCNC(C)=O)c4nc3C
OpenEye OEToolkits 2.0.4Cc1c(n2c(n1)c(cc(n2)Cl)NCCNC(=O)C)c3ccc(c(c3)S(=O)(=O)NC4CCC(CC4)N)OC
CACTVS 3.385COc1ccc(cc1[S](=O)(=O)N[CH]2CC[CH](N)CC2)c3n4nc(Cl)cc(NCCNC(C)=O)c4nc3C
FormulaC24 H32 Cl N7 O4 S
Name~{N}-[2-[[3-[3-[(4-azanylcyclohexyl)sulfamoyl]-4-methoxy-phenyl]-6-chloranyl-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide
ChEMBL
DrugBank
ZINC
PDB chain5fbr Chain A Residue 801 [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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PDB5fbr PI4KB in complex with Rab11 and the MI359 Inhibitor
Resolution3.28 Å
Binding residue
(original residue number in PDB)		P381 I562 K564 Y598 I610 P612 V613 V614 L678 I688 D689
Binding residue
(residue number reindexed from 1)		P181 I238 K240 Y274 I286 P288 V289 V290 L354 I364 D365
Annotation score1
Binding affinityBindingDB: IC50=27nM
Enzymatic activity
Enzyme Commision number 2.7.1.67: 1-phosphatidylinositol 4-kinase.
Gene Ontology
Molecular Function
GO:0016301 kinase activity
Biological Process
GO:0046854 phosphatidylinositol phosphate biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5fbr, PDBe:5fbr, PDBj:5fbr
PDBsum5fbr
PubMed
UniProtQ9UBF8|PI4KB_HUMAN Phosphatidylinositol 4-kinase beta (Gene Name=PI4KB)

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