Structure of PDB 6akx Chain B Binding Site BS02

Receptor Information
>6akx Chain B (length=344) Species: 1501,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KINVKQIAARLLPPLYSLVFIFGFVGNMLVILILINYKRLKSMTDIYLLN
LAISDLFFLLTVPFWAHYAAAQWDFGNTMCQLLTGLYFIGFFSGIFFIIL
LTIDRYLAVVHAVFALKARTVTFGVVTSVITWVVAVFASLPNIIFTRSQK
EGLHYTCSSHFPYSQYQFWKNFQTLKIVILGLVLPLLVMVICYSGILKTL
LRMKKYTCTVCGYIYNPEDGDPDNGVNPGTDFKDIPDDWVCPLCGVGKDQ
FEEVEEEKKRHRDVRLIFTIMIVYFLFWAPYNIVLLLNTFQEFFGLNNCS
SSNRLDQAMQVTETLGMTHCCINPIIYAFVGEEFRNYLLVFFQK
Ligand information
Ligand IDA4R
InChIInChI=1S/C26H39N5OS/c1-17(2)25-29-28-18(3)31(25)22-15-20-10-11-21(16-22)30(20)13-12-23(24-9-6-14-33-24)27-26(32)19-7-4-5-8-19/h6,9,14,17,19-23H,4-5,7-8,10-13,15-16H2,1-3H3,(H,27,32)/t20-,21+,22-,23-/m0/s1
InChIKeyFKHCEPANSGYZPM-BJESRGMDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)c1nnc(C)n1[CH]2C[CH]3CC[CH](C2)N3CC[CH](NC(=O)C4CCCC4)c5sccc5
OpenEye OEToolkits 2.0.6Cc1nnc(n1C2CC3CCC(C2)N3CCC(c4cccs4)NC(=O)C5CCCC5)C(C)C
CACTVS 3.385CC(C)c1nnc(C)n1[C@H]2C[C@@H]3CC[C@H](C2)N3CC[C@H](NC(=O)C4CCCC4)c5sccc5
OpenEye OEToolkits 2.0.6Cc1nnc(n1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](c4cccs4)NC(=O)C5CCCC5)C(C)C
ACDLabs 12.01Cc1nnc(n1C2CC3CCC(C2)N3CCC(NC(=O)C4CCCC4)c5cccs5)C(C)C
FormulaC26 H39 N5 O S
NameN-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-2-yl)propyl]cyclopentanecarboxamide
ChEMBLCHEMBL4238063
DrugBank
ZINC
PDB chain6akx Chain B Residue 2003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6akx Structure-Based Design of 1-Heteroaryl-1,3-propanediamine Derivatives as a Novel Series of CC-Chemokine Receptor 5 Antagonists.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y37 W86 Y89 Y108 F109 F112 I198 Y251 L255 E283 M287
Binding residue
(residue number reindexed from 1)		Y16 W65 Y68 Y87 F88 F91 I177 Y281 L285 E313 M317
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0004950 chemokine receptor activity
GO:0005506 iron ion binding
GO:0009055 electron transfer activity
GO:0016493 C-C chemokine receptor activity
GO:0046872 metal ion binding
Biological Process
GO:0006935 chemotaxis
GO:0006954 inflammatory response
GO:0006955 immune response
GO:0007186 G protein-coupled receptor signaling pathway
GO:0043448 alkane 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:6akx, PDBe:6akx, PDBj:6akx
PDBsum6akx
PubMed30234300
UniProtP00268|RUBR_CLOPA Rubredoxin;
P51681

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