Structure of PDB 4rmz Chain A Binding Site BS01

Receptor Information
>4rmz Chain A (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKK
LAITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNG
SLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANIL
LDEAFTAKISDFGLARASAQTVMTSRIVGTTAYMAPEALRGEITPKSDIY
SFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDA
DSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMT
Ligand information
Ligand IDT20
InChIInChI=1S/C26H25N5O3/c32-25(20-8-7-11-22(17-20)31(33)34)28-26-27-23-16-19(18-29-14-5-2-6-15-29)12-13-24(23)30(26)21-9-3-1-4-10-21/h1,3-4,7-13,16-17H,2,5-6,14-15,18H2,(H,27,28,32)
InChIKeyIEOZVBDPTHRYGK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)n2c3ccc(cc3nc2NC(=O)c4cccc(c4)N(=O)=O)CN5CCCCC5
CACTVS 3.385O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1c4ccccc4)c5cccc(c5)[N](=O)=O
ACDLabs 12.01O=N(=O)c1cccc(c1)C(=O)Nc3nc4cc(ccc4n3c2ccccc2)CN5CCCCC5
FormulaC26 H25 N5 O3
Name3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]benzamide
ChEMBLCHEMBL3735719
DrugBank
ZINCZINC000038400974
PDB chain4rmz Chain A Residue 501 [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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PDB4rmz Crystal structures of IRAK-4 kinase in complex with inhibitors: a serine/threonine kinase with tyrosine as a gatekeeper
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I185 M192 G193 V200 A211 K213 Y262 V263 M265 P266 G268 R273 T280 L318
Binding residue
(residue number reindexed from 1)		I21 M28 G29 V36 A47 K49 Y94 V95 M97 P98 G100 R105 T112 L150
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) D143 K145 A147 N148 D161 T180
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007165 signal transduction

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4rmz, PDBe:4rmz, PDBj:4rmz
PDBsum4rmz
PubMed17161373
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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