Structure of PDB 2opp Chain A Binding Site BS02

Receptor Information
>2opp Chain A (length=519) Species: 11706 (HIV-1 M:B_HXB2R) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPE
NPYNTPVFAIWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLD
VGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIF
QSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLL
RWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKL
VGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREIL
KEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGA
HTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATW
IPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDAGYVTNRGRQKVVTLTD
TTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSESELVNQI
IEQLIKKEKVYLAWVPAHN
Ligand information
Ligand IDHBQ
InChIInChI=1S/C14H17FN2O3/c1-4-11-13(18)16-10-6-5-9(15)7-12(10)17(11)14(19)20-8(2)3/h5-8,11H,4H2,1-3H3,(H,16,18)/t11-/m0/s1
InChIKeyKELNNWMENBUHNS-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC[C@H]1C(=O)Nc2ccc(cc2N1C(=O)OC(C)C)F
CACTVS 3.341CC[C@@H]1N(C(=O)OC(C)C)c2cc(F)ccc2NC1=O
ACDLabs 10.04Fc1ccc2c(c1)N(C(=O)OC(C)C)C(C(=O)N2)CC
OpenEye OEToolkits 1.5.0CCC1C(=O)Nc2ccc(cc2N1C(=O)OC(C)C)F
CACTVS 3.341CC[CH]1N(C(=O)OC(C)C)c2cc(F)ccc2NC1=O
FormulaC14 H17 F N2 O3
NameISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-DIHYDROQUINOXALINE-1(2H)-CARBOXYLATE
ChEMBLCHEMBL301370
DrugBankDB07884
ZINCZINC000003916138
PDB chain2opp Chain A Residue 999 [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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PDB2opp Relationship of Potency and Resilience to Drug Resistant Mutations for GW420867X Revealed by Crystal Structures of Inhibitor Complexes for Wild-Type, Leu100Ile, Lys101Glu, and Tyr188Cys Mutant HIV-1 Reverse Transcriptases.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		L100 K101 V106 V179 Y181 Y188 W229 Y318
Binding residue
(residue number reindexed from 1)		L90 K91 V96 V169 Y171 Y178 W219 Y308
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.-
2.7.7.49: RNA-directed DNA polymerase.
2.7.7.7: DNA-directed DNA polymerase.
3.1.-.-
3.1.13.2: exoribonuclease H.
3.1.26.13: retroviral ribonuclease H.
3.4.23.16: HIV-1 retropepsin.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0003964 RNA-directed DNA polymerase activity
GO:0004523 RNA-DNA hybrid ribonuclease activity
Biological Process
GO:0006278 RNA-templated DNA biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:2opp, PDBe:2opp, PDBj:2opp
PDBsum2opp
PubMed17441703
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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