X-ray Structures - HIV

Substrate Complexes of HIV-1 Protease

Inactive Protease VariantSubstrateResolution (Å)R-factor (%)RfreePDB code
Wild-type (HIV-1 B) MA-CA 2.90 19.7 24.8 1KJ4
" CA-p2 2.00 19.7 23.3 1F7A
" p2-NC 2.00 20.6 24.9 1KJ7
" NC-p1 2.10 20.6 23.3 1TSU
" p1-p6 2.00 20.3 25.1 1KJF
" RT-RH 2.00 18.4 22.6 1KJG
" RH-IN 2.00 18.8 22.7 1KJH
" NC-p1_C 1.85 19.5 24.3 -
" TF-PR 2.30 17.0 22.5 -
V82A MA-CA 1.90 20.1 22.7 1MT7
" CA-p2 2.15 20.8 24.3 1MT8
" p1-p6 2.00 17.9 21.0 1MT9
" NC-p1AP2V 2.00 19.5 23.1 1TSQ
" TF(NC*)-p6pol 1.43 18.6 22.7 -
T80V p1-p6 2.20 19.6 24.7 -
V82T/I84V/L63P CA-p2 1.80 19.6 24.3 -
Wild-type (flap intermediate) NC-p1 1.85 19.4 24.3 2FNS
V82A (flap intermediate) NC-p1AP2V 1.44 18.7 21.4 2FNT
Wild-type p6pol-PR 2.30 19.4 23.7 -
" RT-RHEP3D/VP2'L 2.00 19.5 25.7 2NXD
" RT-RHTP2V 2.00 16.0 21.6 2NXL
" RT-RHEP3Q 2.25 18.7 24.3 2NXM
CRF01_AE wild-type p1-p6 2.80 20.3 25.8 3D3T
HIV-1 B wild-type p1-p6L449F 1.85 16.3 21.3 -
" p1-p6S451N 1.75 14.1 17.5 -
" p1-p6L449F/S451N 1.65 17.3 20.5 -
D30N/N88D p1-p6 1.78 20.0 25.5 -
" p1-p6S451N 1.75 18.0 22.9 -
" p1-p6L449F/S451N 1.90 20.0 24.4 -
C67L/C95M (Wild-type tethered dimer) RT-RH 1.90 21.3 25.2 -
" p2-NC 1.66 23.1 26.2 -
" CA-p2 1.90 24.1 27.3 -
D30F/A28S/G48R (Tethered dimer) RT-RH 1.90 20.3 26.0 -
" p2-NC 1.70 20.3 24.7 -
Active Protease VariantSubstrateResolution (Å)R-factor (%)RfreePDB code
Q7K/L33I/L63P RH-INRKIL 1.70 16.9 19.3 -
" MA-CASQNY 2.20 16.5 20.7 -
" CA-p2RVL*LVAA 1.90 16.7 22.3 -
" p1-p6GNF*LQ 1.85 16.7 19.6 -
" RT-RHAETF*YVD 2.00 18.4 20.5 -

 

Inhibitor Complexes of HIV-1 Protease

Protease VariantInhibitorResolution (Å)R-factor (%)RfreePDB code
Wild-type APV 1.75 19.0 22.6 3EKV
" ATV 1.70 17.3 20.5 3EKY
" DRV 1.20 13.9 17.9 1T3R
" IDV 2.00 18.5 21.8 -
" LPV 1.95 19.2 23.6 2Q5K
" NFV 1.97 18.4 23.0 3EKX
" Roche 1.60 16.3 19.8 2F3K
L63P/V82T/I84V APV 2.20 20.3 24.4 1T7J
" ATV 1.60 19.2 21.7 3EL9
" DRV 1.35 16.3 20.0 1T7I
" IDV 2.20 19.4 23.1 1K6C
" NFV 1.60 19.8 22.5 3EL5
" SQV 2.00 19.0 22.3 3EL4
L10I/G48V/I54V/L63P/V82A APV 2.15 19.6 25.5 3EKP
" ATV 1.60 18.7 22.2 3EKW
" DRV 1.97 20.9 25.6 3EKT
" NFV 1.60 18.2 21.2 3EL0
" SQV 2.20 19.5 24.6 3EKQ
I50L/A71V APV 2.20 18.5 24.7 3EM3
" ATV 2.10 18.0 24.8 3EM4
" DRV 2.10 18.6 24.0 3EM6
T80N SQV 1.50 17.1 19.7 2FGV
T80S SQV 2.00 17.6 23.2 2FGU
CRF01_AE (Q7K) DRV 1.96 20.0 25.9 3LZS
CRF01_AE (Q7K/N88S) DRV 1.76 19.6 23.9 3LZU
Wild-type CARB2-KB45 1.80 16.5 20.8 2PSV
" MIT1-AC87 1.85 16.6 20.5 2QHZ
" MIT1-KK81 2.00 15.6 20.5 2QI1
" MIT1-KK80 2.10 17.0 23.0 2QI0
" MIT1-AC86 1.85 15.9 19.7 2QHY
" CARB2-AD37 1.95 16.1 19.8 2PSU
" MIT2-AD94 1.95 17.4 21.0 2QI3
" MIT2-AD86 1.85 17.4 20.3 2QI7
" MIT2-AD93 1.80 17.3 20.3 2QI4
" MIT2-KB98 1.85 17.0 21.2 2QI6
" UMass1-KB60 1.85 16.9 22.1 3GI4
" MIT2-KC08 1.85 17.3 21.0 2QI5
" UMass1-KB62 1.80 17.0 19.4 3GI5
" UMass1-AD78 1.85 16.4 19.6 3GI6
" UMass1-KB19 1.80 16.0 18.5 2I0A
" UMass1-AD81 1.95 16.6 21.6 2I0D
" UMass2I-KK44 1.90 17.5 23.5 2Q55
" UMass2I-KB73 1.85 17.4 22.4 2Q54
" KC47 1.90 17.2 21.6 -
" KC53 1.95 16.5 20.1 3MXD
" KC32 1.85 18.0 22.3 3MXE
" KD14 1.90 17.9 21.6 3O9A
" KD20 1.85 17.5 22.4 3O9C
" KD26 1.70 16.6 22.8 3O9H
" KD13 1.95 17.7 22.4 3O99
" AF60 1.50 16.7 19.7 3O9E
" AF61 1.45 17.2 19.5 3O9I
" AF57 1.75 17.3 20.3 -
" AF53 1.65 17.6 20.3 3O9G
" KD25 1.50 16.5 18.9 3O9B
" KD27 1.70 16.9 20.3 3O9F
" KD19 1.85 17.4 22.6 3O9D
" AF71 1.75 17.0 19.4 3SA6
" AF72 1.80 17.6 21.3 3SA4
" AF55 1.80 17.6 21.3 3SA7
" AG23 1.65 17.2 20.3 3SA3
" AF80 1.50 18.1 20.4 3SAC
" KB83 1.50 16.4 19.3 3SA8
" AF69 1.65 17.5 20.3 3SA5
" AF68 1.70 17.4 21.4 3SA9
" AF77 1.95 17.3 22.8 3SAA
" AF78 1.50 19.4 22.2 3SAB
" MKP73 1.40 17.3 18.9 -
" MKP86 1.40 17.9 20.4 -
" MKP97 1.55 17.0 19.6 -
" MKP56 1.78 16.0 21.7 -
" TMC114-A1 2.00 15.5 20.3 -
" TMC114-A2 1.83 18.1 22.8 -
" TMC114-A3 2.00 18.2 23.8 -
" t745182 1.90 17.9 22.7 3R4B
" t746406 1.90 17.8 21.8 -
" t746826 1.95 16.9 21.0 -
" p867883 2.00 18.7 23.2 2Q3K
" p386395 (ATV) 1.80 17.6 20.9 -
" t546744 2.05 18.3 22.9 -
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