eF-site ID 6b3f-A
PDB Code 6b3f
Chain A

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Title Crystal Structure of HIV Protease complexed with N-(3-fluoro-2-(2-((2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide
Classification VIRAL PROTEIN/INHIBITOR
Compound HIV-1 Protease
Source Human immunodeficiency virus type 1 group M subtype B (isolate BH5) (HIV-1) (POL_HV1B5)
Sequence A:  PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPG
RWKPKMIGGIGGFIKVRQYDQIIIEICGHKAIGTVLVGPT
PVNIIGRNLLTQIGCTLNF
Description (1)  Protease


Functional site

1) chain A
residue 74
type
ligand
sequence T
description binding site for residue CL A 101
source : AC1

2) chain A
residue 88
type
ligand
sequence N
description binding site for residue CL A 101
source : AC1

3) chain A
residue 8
type
ligand
sequence R
description binding site for residue CKV B 101
source : AC2

4) chain A
residue 25
type
ligand
sequence D
description binding site for residue CKV B 101
source : AC2

5) chain A
residue 27
type
ligand
sequence G
description binding site for residue CKV B 101
source : AC2

6) chain A
residue 48
type
ligand
sequence G
description binding site for residue CKV B 101
source : AC2

7) chain A
residue 49
type
ligand
sequence G
description binding site for residue CKV B 101
source : AC2

8) chain A
residue 50
type
ligand
sequence I
description binding site for residue CKV B 101
source : AC2

9) chain A
residue 82
type
ligand
sequence V
description binding site for residue CKV B 101
source : AC2

10) chain A
residue 84
type
ligand
sequence I
description binding site for residue CKV B 101
source : AC2

11) chain A
residue 25
type ACT_SITE
ligand
sequence D
description For protease activity; shared with dimeric partner. {ECO:0000255|PROSITE- ProRule:PRU10094}.
source Swiss-Prot : SWS_FT_FI1

12) chain A
residue 8
type binding
ligand CKV: N-(3-fluoro-2-{2-[(2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
sequence R
description N-(3-fluoro-2-{2-[(2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide binding site
source pdb_hetatom : CKV_6b3f_B_101

13) chain A
residue 23
type binding
ligand CKV: N-(3-fluoro-2-{2-[(2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
sequence L
description N-(3-fluoro-2-{2-[(2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide binding site
source pdb_hetatom : CKV_6b3f_B_101

14) chain A
residue 25
type binding
ligand CKV: N-(3-fluoro-2-{2-[(2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
sequence D
description N-(3-fluoro-2-{2-[(2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide binding site
source pdb_hetatom : CKV_6b3f_B_101

15) chain A
residue 27-28
type binding
ligand CKV: N-(3-fluoro-2-{2-[(2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
sequence GA
description N-(3-fluoro-2-{2-[(2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide binding site
source pdb_hetatom : CKV_6b3f_B_101

16) chain A
residue 47-50
type binding
ligand CKV: N-(3-fluoro-2-{2-[(2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
sequence IGGI
description N-(3-fluoro-2-{2-[(2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide binding site
source pdb_hetatom : CKV_6b3f_B_101

17) chain A
residue 80-82
type binding
ligand CKV: N-(3-fluoro-2-{2-[(2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
sequence TPV
description N-(3-fluoro-2-{2-[(2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide binding site
source pdb_hetatom : CKV_6b3f_B_101

18) chain A
residue 84
type binding
ligand CKV: N-(3-fluoro-2-{2-[(2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
sequence I
description N-(3-fluoro-2-{2-[(2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide binding site
source pdb_hetatom : CKV_6b3f_B_101


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