Structure of PDB 6lkm Chain A Binding Site BS02

Receptor Information
>6lkm Chain A (length=665) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AILAARIAVSNLHKETKKVFSDVMEDLYNYINPHNGKHSPMVAKSTLDIV
LANKDRLNSAIIYDRDFSYNYFGFKTLERSYLLKINGKVAERPQHMLMRV
SVGIHKEDIDAAIETYNLLSERWFTHASPTLFNAGTNRPQLSSCFLLSMK
DDSIEGIYDTLKQCALISKSAGGIGVAVSCIRATGSYIAGTNGNSNGLVP
MLRVYNNTARYVDQKRPGAFAIYLEPWHLDIFEFLDLKKNTGKEEQRARD
LFFALWIPDLFMKRVETNQDWSLMCPNECPGLDEVWGEEFEKLYASYEKQ
GRVRKVVKAQQLWYAIIESQTETGTPYMLYKDSCNRKSNQQNLGTIKCSN
LCTEIVEYTSKDEVAVCNLASLALNMYVTSEHTYDFKKLAEVTKVVVRNL
NKIIDINYYPVPEACLSNKRHRPIGIGVQGLADAFILMRYPFESAEAQLL
NKQIFETIYYGALEASCDLAKEQGPYETYEGSPVSKGILQYDMWNVTPTD
LWDWKVLKEKIAKYGIRNSLLIAPMPTASTAQILGNNESIEPYTSNIYTR
RVLSGEFQIVNPHLLKDLTERGLWHEEMKNQIIACNGSIQSIPEIPDDLK
QLYKTVWEISQKTVLKMAAERGAFIDQSQSLNIHIAEPNYGKLTSMHFYG
WKQGLKTGMYYLRTR
Ligand information
Ligand IDEJ6
InChIInChI=1S/C22H24ClFN4O5S/c1-11-5-7-15(24)17(12(11)2)13(3)18(21-25-26-22(29)33-21)27-34(30,31)16-8-6-14(23)19-20(16)32-10-9-28(19)4/h5-8,13,18,27H,9-10H2,1-4H3,(H,26,29)/t13-,18+/m1/s1
InChIKeyOODUGOCGSLORQM-ACJLOTCBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1C)[C@@H](C)[C@@H](C2=NNC(=O)O2)NS(=O)(=O)c3ccc(c4c3OCCN4C)Cl)F
CACTVS 3.385C[CH]([CH](N[S](=O)(=O)c1ccc(Cl)c2N(C)CCOc12)C3=NNC(=O)O3)c4c(F)ccc(C)c4C
CACTVS 3.385C[C@@H]([C@H](N[S](=O)(=O)c1ccc(Cl)c2N(C)CCOc12)C3=NNC(=O)O3)c4c(F)ccc(C)c4C
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1C)C(C)C(C2=NNC(=O)O2)NS(=O)(=O)c3ccc(c4c3OCCN4C)Cl)F
FormulaC22 H24 Cl F N4 O5 S
Name5-chloro-N-((1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)-4-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain6lkm Chain A Residue 803 [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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PDB6lkm TAS1553, a novel small molecule ribonucleotide reductase (RNR) subunit interaction inhibitor, displays remarkable anti-tumor activity
Resolution2.55 Å
Binding residue
(original residue number in PDB)		S687 Q688 K689 K719 S722 M723
Binding residue
(residue number reindexed from 1)		S610 Q611 K612 K642 S645 M646
Annotation score1
Enzymatic activity
Enzyme Commision number 1.17.4.1: ribonucleoside-diphosphate reductase.
Gene Ontology
Molecular Function
GO:0004748 ribonucleoside-diphosphate reductase activity, thioredoxin disulfide as acceptor
GO:0005524 ATP binding
Biological Process
GO:0009263 deoxyribonucleotide biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:6lkm, PDBe:6lkm, PDBj:6lkm
PDBsum6lkm
PubMed
UniProtP23921|RIR1_HUMAN Ribonucleoside-diphosphate reductase large subunit (Gene Name=RRM1)

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