Structure of PDB 6k1q Chain A Binding Site BS01

Receptor Information
>6k1q Chain A (length=410) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGPIEIKETFKYINTVVSCLVFVLGIIGNSTLLYIIYKNKCMRNGPNILI
ASLALGDLLHIVIDIPINVYKLLAEDWPFGAEMCKLVPFIQKASVGITVL
SLCALSIDRYRAVASWSVPKWTAVEIVLIWVVSVVLAVPEAIGFDIITMD
YKGSYLRICLLHPVQKTAFMQFYATAKDWWLFSFYFCLPLAITAFFYTLM
TCEMLRKNIFEMLRIDEGAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAV
RRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPN
RAKRVITTFRTGTWDAYLNDHLKQRREVAKTVFCLVLVFALCWLPLHLAR
ILKLTLYNQNDPNRCELLSFLLVLDYIGINMASLNSCANPIALYLVSKRF
KNAFKSALCC
Ligand information
Ligand IDD2U
InChIInChI=1S/C36H35N3O4/c1-23-17-24(2)19-28(18-23)35(41)39(3)33(20-25-13-15-27(16-14-25)26-9-5-4-6-10-26)34(40)38-32(36(42)43)21-29-22-37-31-12-8-7-11-30(29)31/h4-19,22,32-33,37H,20-21H2,1-3H3,(H,38,40)(H,42,43)/t32-,33+/m0/s1
InChIKeyUZDORQWMYRRLQV-JHOUSYSJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)C(=O)N(C)C(Cc2ccc(cc2)c3ccccc3)C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)O)C
CACTVS 3.385CN([C@H](Cc1ccc(cc1)c2ccccc2)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(O)=O)C(=O)c5cc(C)cc(C)c5
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)C(=O)N(C)[C@H](Cc2ccc(cc2)c3ccccc3)C(=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)O)C
CACTVS 3.385CN([CH](Cc1ccc(cc1)c2ccccc2)C(=O)N[CH](Cc3c[nH]c4ccccc34)C(O)=O)C(=O)c5cc(C)cc(C)c5
FormulaC36 H35 N3 O4
Name(2~{S})-2-[[(2~{R})-2-[(3,5-dimethylphenyl)carbonyl-methyl-amino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid
ChEMBLCHEMBL72410
DrugBank
ZINCZINC000001891205
PDB chain6k1q Chain A Residue 1201 [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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PDB6k1q Crystal structure of human endothelin ETBreceptor in complex with peptide inverse agonist IRL2500.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		D147 H150 N158 K161 P178 Q181 K182 S184 V185 F240 Y281 W336 L339 R343 A375 S376 S379
Binding residue
(residue number reindexed from 1)		D57 H60 N68 K71 P88 Q91 K92 S94 V95 F144 Y185 W343 L346 R350 A382 S383 S386
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.46,IC50=35nM
Enzymatic activity
Enzyme Commision number 3.2.1.17: lysozyme.
Gene Ontology
Molecular Function
GO:0003796 lysozyme activity
GO:0004930 G protein-coupled receptor activity
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0016998 cell wall macromolecule catabolic process
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:6k1q, PDBe:6k1q, PDBj:6k1q
PDBsum6k1q
PubMed31263780
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E);
P24530|EDNRB_HUMAN Endothelin receptor type B (Gene Name=EDNRB)

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