CRYSTAL STRUCTURES

Cancer-Related Protein Structures
HIV PR; Retroviral Protease Structures

Cancer-Related Protein Structures
Protein Significance PDB Code Resolution[Å]
Caspase-3 Caspase-3 + Ac-DEVD-Cho 2H5I 1.7
Caspase-3 Caspase-3 + Ac-DMQD-Cho 2H5J 2.0
Caspase-3 Caspase-3 + Ac-VDVAD-Cho 2H65 2.3
Caspase-3 Caspase-3 + Ac-LDESD-Cho 3EDQ 1.61
Caspase-7 Caspase-7 + Ac-LDESD-Cho 3EDR 2.45
Caspase-7 Caspase-7 + Ac-DMQD-Cho 2QL5 2.34
Caspase-7 Caspase-7 + Ac-DQMD-Cho 2QL9 2.14
Caspase-7 Caspase-7 + Ac-DNLD-Cho 2QLF 2.8
Caspase-7 Caspase-7 + Ac-ESMD-Cho 2QLB 2.25
Caspase-7 Caspase-7 + Ac-IEPD-Cho 2QL7 2.4
Caspase-7 Caspase-7 + Ac-WEHD-Cho 2QLJ 2.6
Oxidoreductase the Bacillus subtilis superoxide dismutase 2RCV 1.6
Est30 carboxylesterase 30 with covalent reaction intermediate 1TQH 1.63
Est55 carboxylesterase 55 (pH=6.8) 2OGT 2.02
Est55 carboxylesterase 55 (pH=6.2) 2OGS 1.58
mTcl1 murine homolog of human oncoprotein 1JNP 2.50
MTCP1 human oncoprotein 1A1X 2.00
TNF-alpha
 mutant R31D
 1A8M 2.30
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HIV PR; Retroviral Protease Structures
Protein Significance PDB Code Resolution[Å]
HIV-2 PR
WT +  Darunavir
3EBZ 1.18
HIV-2 PR
WT +  GRL-98065
3ECG 1.18
HIV-2 PR
WT +  GRL-06579A
3EC0 1.20
HIV-1 PR
WT +  self proteolytic product (with gem-diol-amine tetrahedral intermediate NLLTQI)
3B7V 1.46
HIV-1 PR
mutant I54V +  self proteolytic product (with gem-diol-amine tetrahedral intermediate NLLTQI)
3B80 1.50
HIV-1 PR
mutant F53L +  No inhibitor
2G69 1.35
HIV-1 PR
WT +  GRL-0105A
3DK1 1.07
HIV-1 PR
WT +  GRL-0255A
3DJK* 1.00
HIV-1 PR
WT +  Darunavir (also called TMC-114 or UIC94017)
2IEN (replaces 1S6G) 1.30
HIV-1 PR
mutant D30N +  Darunavir
2F80 1.45
HIV-1 PR
mutant V32I +  Darunavir (Two Binding Sites)
 2HS1 0.84
HIV-1 PR
mutant M46L +  Darunavir (Two Binding Sites)
 2HS2 1.22
HIV-1 PR
mutant G48V +  Darunavir
 3CYW 1.40
HIV-1 PR
mutant I50V +  Darunavir
2F8G 1.22
HIV-1 PR
mutant I54M +  Darunavir
3D1Z 1.30
HIV-1 PR
mutant I54V +  Darunavir
3D20 1.05
HIV-1 PR
mutant V82A +  Darunavir
2IDW* (replaces 1S65) 1.10
HIV-1 PR
mutant I84V +  Darunavir
2IEO (replaces 1S6S) 1.53
HIV-1 PR
mutant L90M +  Darunavir
2F81 1.25
HIV-1 PR
WT +  Saquinavir
2NMW 1.16
HIV-1 PR
mutant I50V +  Saquinavir
3CYX 1.20
HIV-1 PR
mutant I54M +  Saquinavir
3D1X 1.05
HIV-1 PR
mutant I54V +  Saquinavir
3D1Y 1.05
HIV-1 PR
mutant V82A +  Saquinavir (Spacegroup P21212)
2NMY 1.1
HIV-1 PR
mutant V82A +  Saquinavir (Spacegroup P212121)
2NMZ 0.97
HIV-1 PR
mutant I84V +  Saquinavir (Spacegroup P21212)
2NNK 1.25
HIV-1 PR
mutant I84V +  Saquinavir (Spacegroup P212121)
2NNP* 1.2
HIV-1 PR
WT +  Indinavir
1SDT* 1.30
HIV-1 PR
mutant L24I +  Indinavir
2AVO 1.10
HIV-1 PR
mutant I50V +  Indinavir
2AVS 1.10
HIV-1 PR
mutant G73S +  Indinavir (Spacegroup P21 with blta=98)
2AVV 1.50
HIV-1 PR
mutant V82A +  Indinavir
1SDV* 1.40
HIV-1 PR
mutant L90M +  Indinavir
1SDU* 1.25
HIV-1 PR
WT +  GRL-98065
2Z4O 1.60
HIV-1 PR
mutant D30N +  GRL-98065
2QCI 1.20
HIV-1 PR
mutant I50V +  GRL-98065
2QD6 1.28
HIV-1 PR
mutant V82A +  GRL-98065
2QD7* 1.11
HIV-1 PR
mutant I84V +  GRL-98065
2QD8 1.35
HIV-1 PR
WT +  GRL-06579A
2HB3* 1.35
HIV-1 PR
WT +  p2/NC (Spacegroup P212121)
1FGC* 1.90
HIV-1 PR
WT +  p2/NC (Spacegroup P21212)
2AOD* 1.40
HIV-1 PR
mutant L24I +  p2/NC
2AVM* 1.10
HIV-1 PR
mutant D30N +  p2/NC
1FFI* 1.70
HIV-1 PR
mutant K45I +  p2/NC
1FF0* 1.85
HIV-1 PR
mutant I50V +  p2/NC
2AVQ* 1.30
HIV-1 PR
mutant V82A +  p2/NC
2AOG* 1.10
HIV-1 PR
mutant I84V +  p2/NC
2AOC* 1.30
HIV-1 PR
mutant N88D +  p2/NC
1FG6* 1.80
HIV-1 PR
mutant L90M +  p2/NC
1FEJ* 1.78
HIV-1 PR
WT +  CA/p2
1A94* 2.00
HIV-1 PR
WT (triple mutant) +  CA/p2
1A8K* 2.00
HIV-1 PR
mutant R8Q  +  CA/p2 (Spacegroup P21)
1EBK* 2.06
HIV-1 PR
mutant D30N +  CA/p2
1FFF* 1.90
HIV-1 PR
mutant K45I +  CA/p2
1DAZ 1.55
HIV-1 PR
mutant V82A +  CA/p2
2AOE 1.54
HIV-1 PR
mutant N88D +  CA/p2
1FG8 1.85
HIV-1 PR
mutant L90M +  CA/p2
1DW6* 1.88
HIV-1 PR
mutant D30N, V82S +  CA/p2
1K2C* 2.20
HIV-1 PR
mutant K45I, V82A +  CA/p2
1K1T 1.20
HIV-1 PR
mutant K45I, L90M +  CA/p2
1K1U 1.55
HIV-1 PR
mutant N88D, L90M +  CA/p2
1K2B 1.70
HIV-1 PR
WT +  p6/PR
2AOJ 1.60
HIV-1 PR
mutant V82A +  p6/PR
2AOH 1.42
HIV-1 PR
WT +  p1/p6
2AOI 1.38
HIV-1 PR
mutant V82A +  p1/p6
2AOF 1.32
RSV PR
engineered to recognize HIV-1 PR inhibitors
 1BAI 2.40
*: single orientation for the inhibitor or substrate analog
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