Structure of PDB 4mbs Chain A Binding Site BS01

Receptor Information
>4mbs Chain A (length=346) Species: 1501,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PCQKINVKQIAARLLPPLYSLVFIFGFVGNMLVILILINYKRLKSMTDIY
LLNLAISDLFFLLTVPFWAHYAAAQWDFGNTMCQLLTGLYFIGFFSGIFF
IILLTIDRYLAVVHAVFALKARTVTFGVVTSVITWVVAVFASLPNIIFTR
SQKEGLHYTCSSHFPYSQYQFWKNFQTLKIVILGLVLPLLVMVICYSGIL
KTLLRMKKYTCTVCGYIYNPEDGDPDNGVNPGTDFKDIPDDWVCPLCGVG
KDQFEEVEEEKKRHRDVRLIFTIMIVYFLFWAPYNIVLLLNTFQEFFGLN
NCSSSNRLDQAMQVTETLGMTHCCINPIIYAFVGEEFRNYLLVFFQ
Ligand information
Ligand IDMRV
InChIInChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25-,26-/m0/s1
InChIKeyGSNHKUDZZFZSJB-QYOOZWMWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)c1nnc(C)n1C2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(=O)C4CCC(F)(F)CC4)c5ccccc5
OpenEye OEToolkits 1.7.6Cc1nnc(n1C2CC3CCC(C2)N3CCC(c4ccccc4)NC(=O)C5CCC(CC5)(F)F)C(C)C
ACDLabs 12.01FC5(F)CCC(C(=O)NC(c1ccccc1)CCN2C4CCC2CC(n3c(nnc3C(C)C)C)C4)CC5
OpenEye OEToolkits 1.7.6Cc1nnc(n1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](c4ccccc4)NC(=O)C5CCC(CC5)(F)F)C(C)C
CACTVS 3.385CC(C)c1nnc(C)n1C2C[CH]3CC[CH](C2)N3CC[CH](NC(=O)C4CCC(F)(F)CC4)c5ccccc5
FormulaC29 H41 F2 N5 O
Name4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl}-1-phenylpropyl]cyclohexanecarboxamide
ChEMBLCHEMBL1201187
DrugBankDB04835
ZINCZINC000100003902
PDB chain4mbs Chain A Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mbs Structure of the CCR5 chemokine receptor-HIV entry inhibitor maraviroc complex.
Resolution2.71 Å
Binding residue
(original residue number in PDB)		Y37 W86 Y89 Y108 F109 F112 F182 T195 W248 Y251 L255 E283
Binding residue
(residue number reindexed from 1)		Y19 W68 Y71 Y90 F91 F94 F164 T177 W281 Y284 L288 E316
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:4mbs, PDBe:4mbs, PDBj:4mbs
PDBsum4mbs
PubMed24030490
UniProtP00268|RUBR_CLOPA Rubredoxin;
P51681

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