Structure of PDB 8w2r Chain A Binding Site BS08

Receptor Information
>8w2r Chain A (length=259) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DGIDKAQEEHEKYHSNWRAMASDFNLPPVVAKEIVASCDKCQLKGEAMHG
QVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLL
KLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVIE
SMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNFKRKGGIGGYSAGERIVD
IIATDIQTKELQKQITKIQNFRVYYRKGPAKLLWKGEGAVVIQDNSDIKV
VPRRKAKII
Ligand information
Ligand IDDLU
InChIInChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1
InChIKeyRHWKPHLQXYSBKR-BMIGLBTASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCc4ccc(cc4F)F)O
CACTVS 3.370C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)C(=O)C(=C3C(=O)N12)O
ACDLabs 12.01Fc1ccc(c(F)c1)CNC(=O)C4=CN3C(C(=O)N2C(CCOC2C3)C)=C(O)C4=O
OpenEye OEToolkits 1.7.2C[C@@H]1CCO[C@@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCc4ccc(cc4F)F)O
CACTVS 3.370C[CH]1CCO[CH]2CN3C=C(C(=O)NCc4ccc(F)cc4F)C(=O)C(=C3C(=O)N12)O
FormulaC20 H19 F2 N3 O5
Name(4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide;
Dolutegravir
ChEMBLCHEMBL1229211
DrugBankDB08930
ZINCZINC000058581064
PDB chain8w2r Chain A Residue 304 [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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PDB8w2r HIV-1 integrase assembles multiple species of stable synaptic complex intasomes that are active for concerted DNA integration in vitro.
Resolution3.23 Å
Binding residue
(original residue number in PDB)		D64 D116 G118 P145 Q146 E152
Binding residue
(residue number reindexed from 1)		D62 D114 G116 P143 Q144 E150
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0008270 zinc ion binding
Biological Process
GO:0015074 DNA integration

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Molecular Function
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Biological Process
External links
PDB RCSB:8w2r, PDBe:8w2r, PDBj:8w2r
PDBsum8w2r
PubMed38582148
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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