ABCB1 L335C mutant (mABCB1) in the inward facing state bound to AAC
Resolution: 3.8 Å
EM Method: Single-particle
Fitted PDBs: 8pee
Q-score: 0.379
Gewering T, Waghray D, Parey K, Jung H, Tran NNB, Zapata J, Zhao P, Chen H, Januliene D, Hummer G, Urbatsch I, Moeller A, Zhang Q
eLife (2024) 12 [ DOI: doi:10.7554/eLife.90174 Pubmed: 38259172 ]
- (4s,11s,18s)-4-[[(2,4-dinitrophenyl)disulfanyl]methyl]-11,18-dimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione (692 Da, Ligand)
- Atp-dependent translocase abcb1 (146 kDa, Protein from Mus musculus)
- Cholesterol hemisuccinate (486 Da, Ligand)
- Abcb1 (140 MDa, Complex from Mus musculus)
- (4~{s},11~{s},18~{s})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione (494 Da, Ligand)
The ABCB1 L335C mutant (mABCB1) in the outward facing state
Resolution: 2.6 Å
EM Method: Single-particle
Fitted PDBs: 7zk4
Q-score: 0.569
Gewering T, Waghray D, Parey K, Jung H, Tran NNB, Zapata J, Zhao P, Chen H, Januliene D, Hummer G, Urbatsch I, Moeller A, Zhang Q
eLife (2024) 12 [ Pubmed: 38259172 DOI: doi:10.7554/eLife.90174 ]
- Cholesterol hemisuccinate (486 Da, Ligand)
- Adenosine-5'-triphosphate (507 Da, Ligand)
- Atp-dependent translocase abcb1 (146 kDa, Protein from Mus musculus)
- Abcb1 (140 MDa, Complex from Mus musculus)
- Water (18 Da, Ligand)
- Magnesium ion (24 Da, Ligand)
ABCB1 L335C mutant (mABCB1) in the outward facing state bound to AAC
Resolution: 2.6 Å
EM Method: Single-particle
Fitted PDBs: 7zk5
Q-score: 0.571
Gewering T, Waghray D, Parey K, Jung H, Tran NNB, Zapata J, Zhao P, Chen H, Januliene D, Hummer G, Urbatsch I, Moeller A, Zhang Q
eLife (2024) 12 [ Pubmed: 38259172 DOI: doi:10.7554/eLife.90174 ]
- Cholesterol hemisuccinate (486 Da, Ligand)
- Adenosine-5'-triphosphate (507 Da, Ligand)
- Atp-dependent translocase abcb1 (146 kDa, Protein from Mus musculus)
- Abcb1 (140 MDa, Complex from Mus musculus)
- Water (18 Da, Ligand)
- (4~{s},11~{s},18~{s})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione (494 Da, Ligand)
- Magnesium ion (24 Da, Ligand)
ABCB1 L335C mutant (mABCB1) in the outward facing state bound to 2 molecules of AAC
Resolution: 3.1 Å
EM Method: Single-particle
Fitted PDBs: 7zk6
Q-score: 0.488
Gewering T, Waghray D, Parey K, Jung H, Tran NNB, Zapata J, Zhao P, Chen H, Januliene D, Hummer G, Urbatsch I, Moeller A, Zhang Q
eLife (2024) 12 [ DOI: doi:10.7554/eLife.90174 Pubmed: 38259172 ]
- Adenosine-5'-triphosphate (507 Da, Ligand)
- (4s,11s,18s)-4-[[(2,4-dinitrophenyl)disulfanyl]methyl]-11,18-dimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione (692 Da, Ligand)
- Atp-dependent translocase abcb1 (146 kDa, Protein from Mus musculus)
- Magnesium ion (24 Da, Ligand)
- Cholesterol hemisuccinate (486 Da, Ligand)
- Water (18 Da, Ligand)
- Abcb1 (140 MDa, Complex from Mus musculus)
- (4~{s},11~{s},18~{s})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione (494 Da, Ligand)
ABCB1 L971C mutant (mABCB1) in the outward facing state bound to AAC
Resolution: 3.0 Å
EM Method: Single-particle
Fitted PDBs: 7zk8
Q-score: 0.511
Gewering T, Waghray D, Parey K, Jung H, Tran NNB, Zapata J, Zhao P, Chen H, Januliene D, Hummer G, Urbatsch I, Moeller A, Zhang Q
eLife (2024) 12 [ DOI: doi:10.7554/eLife.90174 Pubmed: 38259172 ]
- Adenosine-5'-triphosphate (507 Da, Ligand)
- Magnesium ion (24 Da, Ligand)
- Cholesterol hemisuccinate (486 Da, Ligand)
- Water (18 Da, Ligand)
- Abcb1 (140 MDa, Complex from Mus musculus)
- (4~{s},11~{s},18~{s})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione (494 Da, Ligand)
- Atp-dependent translocase abcb1 (140 kDa, Protein from Mus musculus)
ABCB1 L971C mutant (mABCB1) in the inward facing state
Resolution: 4.3 Å
EM Method: Single-particle
Fitted PDBs: 7zk9
Q-score: 0.282
Gewering T, Waghray D, Parey K, Jung H, Tran NNB, Zapata J, Zhao P, Chen H, Januliene D, Hummer G, Urbatsch I, Moeller A, Zhang Q
eLife (2024) 12 [ Pubmed: 38259172 DOI: doi:10.7554/eLife.90174 ]
- Atp-dependent translocase abcb1 (139 kDa, Protein from Mus musculus)
- Abcb1 (140 MDa, Complex from Mus musculus)
- (4~{s},11~{s},18~{s})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione (494 Da, Ligand)
ABCB1 V978C mutant (mABCB1) in the outward facing state bound to AAC
Resolution: 2.9 Å
EM Method: Single-particle
Fitted PDBs: 7zka
Q-score: 0.533
Gewering T, Waghray D, Parey K, Jung H, Tran NNB, Zapata J, Zhao P, Chen H, Januliene D, Hummer G, Urbatsch I, Moeller A, Zhang Q
eLife (2024) 12 [ Pubmed: 38259172 DOI: doi:10.7554/eLife.90174 ]
- Cholesterol hemisuccinate (486 Da, Ligand)
- Lauryl maltose neopentyl glycol (1 kDa, Ligand)
- Adenosine-5'-triphosphate (507 Da, Ligand)
- Abcb1 (140 MDa, Complex from Mus musculus)
- Water (18 Da, Ligand)
- Atp-dependent translocase abcb1 (146 kDa, Protein from Mus musculus)
- (4~{s},11~{s},18~{s})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione (494 Da, Ligand)
- Magnesium ion (24 Da, Ligand)
ABCB1 V978C mutant (mABCB1) in the inward facing state
Resolution: 4.7 Å
EM Method: Single-particle
Fitted PDBs: 7zkb
Q-score: 0.282
Gewering T, Waghray D, Parey K, Jung H, Tran NNB, Zapata J, Zhao P, Chen H, Januliene D, Hummer G, Urbatsch I, Moeller A, Zhang Q
eLife (2024) 12 [ Pubmed: 38259172 DOI: doi:10.7554/eLife.90174 ]
- (4s,11s,18s)-4-[[(2,4-dinitrophenyl)disulfanyl]methyl]-11,18-dimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione (692 Da, Ligand)
- Abcb1 (140 MDa, Complex from Mus musculus)
- Atp-dependent translocase abcb1 (146 kDa, Protein from Mus musculus)
- (4~{s},11~{s},18~{s})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione (494 Da, Ligand)