Structure of PDB 1bwb Chain B Binding Site BS01

Receptor Information
>1bwb Chain B (length=99) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPFNVIGRNLLTQIGCTLNF
Ligand information
Ligand ID146
InChIInChI=1S/C49H44N8O5/c58-43-41(27-31-13-3-1-4-14-31)56(29-33-17-11-19-35(25-33)45(60)54-47-50-37-21-7-8-22-38(37)51-47)49(62)57(42(44(43)59)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)46(61)55-48-52-39-23-9-10-24-40(39)53-48/h1-26,41-44,58-59H,27-30H2,(H2,50,51,54,60)(H2,52,53,55,61)/t41-,42-,43+,44+/m1/s1
InChIKeyUWSVAGUSMAEUKO-QHQGJXSCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc3cccc(c3)C(=O)Nc4[nH]c5ccccc5n4)C(=O)N(Cc6cccc(c6)C(=O)Nc7[nH]c8ccccc8n7)[C@@H]1Cc9ccccc9
CACTVS 3.341O[CH]1[CH](O)[CH](Cc2ccccc2)N(Cc3cccc(c3)C(=O)Nc4[nH]c5ccccc5n4)C(=O)N(Cc6cccc(c6)C(=O)Nc7[nH]c8ccccc8n7)[CH]1Cc9ccccc9
ACDLabs 10.04O=C(Nc1nc2ccccc2n1)c3cc(ccc3)CN5C(=O)N(C(Cc4ccccc4)C(O)C(O)C5Cc6ccccc6)Cc7cccc(c7)C(=O)Nc9nc8ccccc8n9
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3cccc(c3)C(=O)Nc4[nH]c5ccccc5n4)Cc6cccc(c6)C(=O)Nc7[nH]c8ccccc8n7)Cc9ccccc9)O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3cccc(c3)C(=O)Nc4[nH]c5ccccc5n4)Cc6cccc(c6)C(=O)Nc7[nH]c8ccccc8n7)Cc9ccccc9)O)O
FormulaC49 H44 N8 O5
Name[4R-(4ALPHA,5ALPHA,6ALPHA,7ALPHA)]-3,3'-{{TETRAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-1H-BENZIMIDAZOL-2-YLBENZAMIDE];
SD146
ChEMBLCHEMBL11266
DrugBankDB02729
ZINCZINC000085548773
PDB chain1bwb Chain B Residue 641 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1bwb Counteracting HIV-1 protease drug resistance: structural analysis of mutant proteases complexed with XV638 and SD146, cyclic urea amides with broad specificities.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D30 V32 M46 I47 G48 G49 I50
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D30 V32 M46 I47 G48 G49 I50
Annotation score1
Binding affinityMOAD: Ki=3.8nM
PDBbind-CN: -logKd/Ki=8.42,Ki=3.8nM
Enzymatic activity
Catalytic site (original residue number in PDB) D25 T26 G27
Catalytic site (residue number reindexed from 1) D25 T26 G27
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: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:1bwb, PDBe:1bwb, PDBj:1bwb
PDBsum1bwb
PubMed9790666
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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