6D3A
 
 | | Structure of human ARH3 D314E bound to ADP-ribose and magnesium | | Descriptor: | MAGNESIUM ION, Poly(ADP-ribose) glycohydrolase ARH3, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE | | Authors: | Pourfarjam, Y, Ventura, J, Kurinov, I, Kim, I.K. | | Deposit date: | 2018-04-15 | | Release date: | 2018-06-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.60001016 Å) | | Cite: | Structure of human ADP-ribosyl-acceptor hydrolase 3 bound to ADP-ribose reveals a conformational switch that enables specific substrate recognition.
J.Biol.Chem., 293, 2018
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6D36
 | | Structure of human ARH3 bound to ADP-ribose and magnesium | | Descriptor: | MAGNESIUM ION, Poly(ADP-ribose) glycohydrolase ARH3, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE | | Authors: | Pourfarjam, Y, Ventura, J, Kurinov, I, Kim, I.K. | | Deposit date: | 2018-04-14 | | Release date: | 2018-06-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure of human ADP-ribosyl-acceptor hydrolase 3 bound to ADP-ribose reveals a conformational switch that enables specific substrate recognition.
J.Biol.Chem., 293, 2018
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7L9I
 | | Crystal structure of human ARH3-D314A bound to magnesium and ADP-ribose | | Descriptor: | ADP-ribose glycohydrolase ARH3, MAGNESIUM ION, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE | | Authors: | Pourfarjam, Y, Kurinov, I, Moss, J, Kim, I.K. | | Deposit date: | 2021-01-04 | | Release date: | 2021-04-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural and biochemical analysis of human ADP-ribosyl-acceptor hydrolase 3 reveals the basis of metal selectivity and different roles for the two magnesium ions.
J.Biol.Chem., 296, 2021
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7L9F
 | | Crystal structure of human ARH3 bound to calcium and ADP-ribose | | Descriptor: | CALCIUM ION, Poly(ADP-ribose) glycohydrolase ARH3, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE | | Authors: | Pourfarjam, Y, Kurinov, I, Moss, J, Kim, I.K. | | Deposit date: | 2021-01-04 | | Release date: | 2021-04-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural and biochemical analysis of human ADP-ribosyl-acceptor hydrolase 3 reveals the basis of metal selectivity and different roles for the two magnesium ions.
J.Biol.Chem., 296, 2021
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7L9H
 | | Crystal structure of human ARH3-D77A bound to magnesium and ADP-ribose | | Descriptor: | ADP-ribose glycohydrolase ARH3, MAGNESIUM ION, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE | | Authors: | Pourfarjam, Y, Kurinov, I, Moss, J, Kim, I.K. | | Deposit date: | 2021-01-04 | | Release date: | 2021-04-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural and biochemical analysis of human ADP-ribosyl-acceptor hydrolase 3 reveals the basis of metal selectivity and different roles for the two magnesium ions.
J.Biol.Chem., 296, 2021
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9BGH
 | | Crystal structure of KRAS G12D in a transition state mimetic complex with CYPA and RMC-7977 | | Descriptor: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, ALUMINUM FLUORIDE, GTPase KRas, ... | | Authors: | Pourfarjam, Y, Goldgur, Y, Cuevas-Navarro, A, Lito, P. | | Deposit date: | 2024-04-18 | | Release date: | 2024-11-06 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal structure of KRAS G12D in a transition state mimetic complex with CYPA and RMC-7977
To Be Published
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9BHO
 | | Crystal structure of KRAS G12S in a transition state mimetic complex with CYPA and RMC-7977 | | Descriptor: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, ALUMINUM FLUORIDE, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Pourfarjam, Y, Goldgur, Y, Cuevas-Navarro, A, Lito, P. | | Deposit date: | 2024-04-21 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Crystal structure of KRAS G12S in a transition state mimetic complex with CYPA and RMC-7977
To Be Published
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9BHQ
 | | Crystal structure of KRAS G12A in a transition state mimetic complex with CYPA and RMC-7977 | | Descriptor: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, ALUMINUM FLUORIDE, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Pourfarjam, Y, Goldgur, Y, Cuevas-Navarro, A, Lito, P. | | Deposit date: | 2024-04-21 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of KRAS G12A in a transition state mimetic complex with CYPA and RMC-7977
To Be Published
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9BHP
 | | Crystal structure of KRAS G12C in a transition state mimetic complex with CYPA and RMC-7977 | | Descriptor: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, ALUMINUM FLUORIDE, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Pourfarjam, Y, Goldgur, Y, Cuevas-Navarro, A, Lito, P. | | Deposit date: | 2024-04-21 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of KRAS G12S in a transition state mimetic complex with CYPA and RMC-7977
To Be Published
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9BI1
 | | Crystal structure of GMPPNP bound KRAS G12D in complex with CYPA and RMC-7977 | | Descriptor: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Pourfarjam, Y, Goldgur, Y, Cuevas-Navarro, A, Lito, P. | | Deposit date: | 2024-04-22 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal structure of GMPPNP bound KRAS G12D in complex with CYPA and RMC-7977
To Be Published
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9BI2
 | | Crystal structure of GMPPNP bound KRAS G12C in complex with CYPA and RMC-7977 | | Descriptor: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, Isoform 2B of GTPase KRas, MAGNESIUM ION, ... | | Authors: | Pourfarjam, Y, Goldgur, Y, Cuevas-Navarro, A, Lito, P. | | Deposit date: | 2024-04-22 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal structure of GMPPNP bound KRAS G12C in complex with CYPA and RMC-7977
To Be Published
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6WH1
 | | Structure of the complex of human DNA ligase III-alpha and XRCC1 BRCT domains | | Descriptor: | DNA ligase 3 alpha, X-ray repair cross complementing protein 1 variant | | Authors: | Pourfarjam, Y, Ellenberger, T, Tainer, J.A, Tomkinson, A.E, Kim, I.K. | | Deposit date: | 2020-04-07 | | Release date: | 2020-12-02 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | An atypical BRCT-BRCT interaction with the XRCC1 scaffold protein compacts human DNA Ligase III alpha within a flexible DNA repair complex.
Nucleic Acids Res., 49, 2021
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6WH2
 | | Structure of the C-terminal BRCT domain of human XRCC1 | | Descriptor: | X-ray repair cross complementing protein 1 variant | | Authors: | Pourfarjam, Y, Ellenberger, T, Tainer, J.A, Tomkinson, A.E, Kim, I.K. | | Deposit date: | 2020-04-07 | | Release date: | 2020-12-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.414 Å) | | Cite: | An atypical BRCT-BRCT interaction with the XRCC1 scaffold protein compacts human DNA Ligase III alpha within a flexible DNA repair complex.
Nucleic Acids Res., 49, 2021
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8ONV
 | | KRAS-G13D in complex with BI-2493 | | Descriptor: | (7~{S})-2'-azanyl-3-[2-[(2~{S})-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4~{H}-1,2-benzoxazole-7,4'-6,7-dihydro-5~{H}-1-benzothiophene]-3'-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | | Authors: | Boettcher, J, Herdeis, L. | | Deposit date: | 2023-04-04 | | Release date: | 2023-06-07 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.01 Å) | | Cite: | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth.
Nature, 619, 2023
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8G9Q
 | | Tricomplex of Compound-1, KRAS G12C, and CypA | | Descriptor: | GTPase KRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | | Authors: | Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K. | | Deposit date: | 2023-02-21 | | Release date: | 2023-08-16 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Chemical remodeling of a cellular chaperone to target the active state of mutant KRAS.
Science, 381, 2023
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8G9P
 | | Tricomplex of RMC-4998, KRAS G12C, and CypA | | Descriptor: | (2S)-2-{(5S)-7-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(1P,8S,10R,14S,21M)-22-ethyl-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]-3-methylbutanamide (non-preferred name), CHLORIDE ION, GTPase KRas, ... | | Authors: | Tomlinson, A.C.A, Saldajeno-Concar, M, Knox, J.E, Yano, J.K. | | Deposit date: | 2023-02-21 | | Release date: | 2023-08-16 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Chemical remodeling of a cellular chaperone to target the active state of mutant KRAS.
Science, 381, 2023
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8AZR
 | | KRAS in complex with precursor 1 | | Descriptor: | (4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | | Authors: | Boettcher, J, Herdeis, L. | | Deposit date: | 2022-09-06 | | Release date: | 2023-06-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth.
Nature, 619, 2023
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8AZV
 | | KRAS in complex with BI-2865 | | Descriptor: | (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | | Authors: | Boettcher, J, Herdeis, L. | | Deposit date: | 2022-09-06 | | Release date: | 2023-06-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth.
Nature, 619, 2023
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8AZX
 | | KRAS-G12C in complex with BI-2865 | | Descriptor: | (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | | Authors: | Boettcher, J, Herdeis, L. | | Deposit date: | 2022-09-06 | | Release date: | 2023-06-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth.
Nature, 619, 2023
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8AZY
 | | KRAS-G12D in complex with BI-2865 | | Descriptor: | (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | | Authors: | Boettcher, J, Herdeis, L. | | Deposit date: | 2022-09-06 | | Release date: | 2023-06-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth.
Nature, 619, 2023
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8B00
 | | KRAS-G13D in complex with BI-2865 | | Descriptor: | (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | | Authors: | Boettcher, J, Herdeis, L. | | Deposit date: | 2022-09-06 | | Release date: | 2023-06-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth.
Nature, 619, 2023
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8AZZ
 | | KRAS-G12V in complex with BI-2865 | | Descriptor: | (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | | Authors: | Boettcher, J, Herdeis, L. | | Deposit date: | 2022-09-06 | | Release date: | 2023-06-21 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth.
Nature, 619, 2023
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6O9Y
 | | Structure of human PARG complexed with JA2-8 | | Descriptor: | 7-[(2S)-2-hydroxy-3-(morpholin-4-yl)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione, Poly(ADP-ribose) glycohydrolase | | Authors: | Stegeman, R.A, Jones, D.E, Ellenberger, T, Kim, I.K, Tainer, J.A. | | Deposit date: | 2019-03-15 | | Release date: | 2019-12-25 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Selective small molecule PARG inhibitor causes replication fork stalling and cancer cell death.
Nat Commun, 10, 2019
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6OAL
 | | Structure of human PARG complexed with JA2120 | | Descriptor: | 1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-3,7-dihydro-1H-purine-2,6-dione, Poly(ADP-ribose) glycohydrolase | | Authors: | Brosey, C.A, Ahmed, Z, Warden, S, Tainer, J.A. | | Deposit date: | 2019-03-16 | | Release date: | 2020-03-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Selective small molecule PARG inhibitor causes replication fork stalling and cancer cell death.
Nat Commun, 10, 2019
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6OA3
 | | Structure of human PARG complexed with JA2131 | | Descriptor: | (8S)-1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,7,8,9-hexahydro-2H-purin-2-one, Poly(ADP-ribose) glycohydrolase | | Authors: | Stegeman, R.A, Jones, D.E, Ellenberger, T, Kim, I.K, Tainer, J.A. | | Deposit date: | 2019-03-15 | | Release date: | 2019-12-25 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Selective small molecule PARG inhibitor causes replication fork stalling and cancer cell death.
Nat Commun, 10, 2019
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