Structure of PDB 7k15 Chain A Binding Site BS01

Receptor Information
>7k15 Chain A (length=455) Species: 882,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVEFISLLAIILLSVALAVGLPGNSFVVWSILKRMQKRSVTALMVLNLAL
ADLAVLLTAPFFLHFLAQGTWSFGLAGCRLCHYVCGVSMYASVWLITAMS
LDRYLAVARPFVSQKLRTKAMARRVLAGIWVLSFLLATPVLAYRTVVPWK
TNMSLCFPRYPSEGHRAFHLIFEAVTGFLLPFLIVVASYSDIGRRLQARR
AKALIVYGSTTGNTEYTAETIARELADAGYEVDSRDAASVEAGGLFEGFD
LVLLGCSTWGDDSIELQDDFIPLFDSLEETGAQGRKVACFGCGDSSWEYF
CGAVDAIEEKLKNLGAEIVQDGLRIDGDPRAARDDIVGWAHDVRGAIRRF
RRSRRTGRLVVLIILTFAAFWLPYHVVNLAEAGRALAGQAAGLGLVGKRL
SLARNVLIALAFLSSSVNPVLYAFAGGGLLRSAGVGFVAKLLEGTGAEFL
EVLFQ
Ligand information
Ligand IDVRJ
InChIInChI=1S/C26H27FN2O5S/c1-26(2,3)35(32,33)29-25(31)20-10-8-18(27)14-22(20)16-7-9-21-23(13-16)34-15-17(24(21)30)12-19-6-4-5-11-28-19/h4-11,13-14,17,24,30H,12,15H2,1-3H3,(H,29,31)/t17-,24+/m0/s1
InChIKeyDJXXSNJFTPBZSH-BXKMTCNYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)S(=O)(=O)NC(=O)c1ccc(cc1c2ccc3c(c2)OCC(C3O)Cc4ccccn4)F
CACTVS 3.385CC(C)(C)[S](=O)(=O)NC(=O)c1ccc(F)cc1c2ccc3[C@H](O)[C@H](COc3c2)Cc4ccccn4
OpenEye OEToolkits 2.0.7CC(C)(C)S(=O)(=O)NC(=O)c1ccc(cc1c2ccc3c(c2)OC[C@@H]([C@H]3O)Cc4ccccn4)F
ACDLabs 12.01O=S(=O)(C(C)(C)C)NC(=O)c4c(c3ccc1c(OCC(C1O)Cc2ccccn2)c3)cc(cc4)F
CACTVS 3.385CC(C)(C)[S](=O)(=O)NC(=O)c1ccc(F)cc1c2ccc3[CH](O)[CH](COc3c2)Cc4ccccn4
FormulaC26 H27 F N2 O5 S
NameN-(tert-butylsulfonyl)-4-fluoro-2-{(3S,4R)-4-hydroxy-3-[(pyridin-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-7-yl}benzamide
ChEMBL
DrugBank
ZINC
PDB chain7k15 Chain A Residue 2101 [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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PDB7k15 Structural insights on ligand recognition at the human leukotriene B4 receptor 1.
Resolution2.88 Å
Binding residue
(original residue number in PDB)		F74 L78 H94 C97 R156 C168 P170 W234 Y237 N268 I271 A274 F275
Binding residue
(residue number reindexed from 1)		F62 L66 H82 C85 R144 C156 P158 W371 Y374 N405 I408 A411 F412
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0004974 leukotriene receptor activity
GO:0009055 electron transfer activity
GO:0010181 FMN binding
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7k15, PDBe:7k15, PDBj:7k15
PDBsum7k15
PubMed34016973
UniProtP00323|FLAV_NITV2 Flavodoxin (Gene Name=DVU_2680);
Q15722|LT4R1_HUMAN Leukotriene B4 receptor 1 (Gene Name=LTB4R)

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