Structure of PDB 3ogq Chain A Binding Site BS01

Receptor Information
>3ogq Chain A (length=112) Species: 11673 (Feline immunodeficiency virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTTTTLEKRPEILIFVNGYPIKFLLDTGADITVLNRRDFQVKNSIENGRQ
MMIGIGGGKRGTNYINVHLEIRDENYKTQCIFGNVCVLEDNSLSVNLLGR
DNMIKFNIRLVM
Ligand information
Ligand IDAB1
InChIInChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
InChIKeyKJHKTHWMRKYKJE-SUGCFTRWSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NC(Cc1ccccc1)C(O)CC(NC(=O)C(N2C(=O)NCCC2)C(C)C)Cc3ccccc3)COc4c(cccc4C)C
OpenEye OEToolkits 1.5.0Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O)C
CACTVS 3.341CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)COc3c(C)cccc3C)Cc4ccccc4
CACTVS 3.341CC(C)[CH](N1CCCNC1=O)C(=O)N[CH](C[CH](O)[CH](Cc2ccccc2)NC(=O)COc3c(C)cccc3C)Cc4ccccc4
OpenEye OEToolkits 1.5.0Cc1cccc(c1OCC(=O)NC(Cc2ccccc2)C(CC(Cc3ccccc3)NC(=O)C(C(C)C)N4CCCNC4=O)O)C
FormulaC37 H48 N4 O5
NameN-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE;
ABT-378;
LOPINAVIR
ChEMBLCHEMBL729
DrugBankDB01601
ZINCZINC000003951740
PDB chain3ogq Chain A Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ogq Structural basis for drug and substrate specificity exhibited by FIV encoding a chimeric FIV/HIV protease.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D30 G32 A33 D34 I35 I59
Binding residue
(residue number reindexed from 1)		D26 G28 A29 D30 I31 I55
Annotation score1
Binding affinityMOAD: ic50=30nM
PDBbind-CN: -logKd/Ki=7.52,IC50=30nM
Enzymatic activity
Enzyme Commision number 2.7.7.-
2.7.7.49: RNA-directed DNA polymerase.
3.1.-.-
3.1.13.2: exoribonuclease H.
3.1.26.13: retroviral ribonuclease H.
3.4.23.-
3.6.1.23: dUTP diphosphatase.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:3ogq, PDBe:3ogq, PDBj:3ogq
PDBsum3ogq
PubMed21636894
UniProtP16088|POL_FIVPE Pol polyprotein (Gene Name=pol)

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