5EAI
 
 | | Crystal Structure of NAD(P)H dehydrogenase, quinone 1 complexed with a chemotherapeutic naphthoquinone E6a | | Descriptor: | (2~{R},3~{R})-2-[(2~{S},3~{S})-3-bromanyl-1,4-bis(oxidanylidene)-2,3-dihydronaphthalen-2-yl]-3-oxidanyl-2,3-dihydronaphthalene-1,4-dione, FLAVIN-ADENINE DINUCLEOTIDE, NAD(P)H dehydrogenase [quinone] 1 | | Authors: | Pidugu, L.S, Mbimba, J.E, Ahmad, M, Pozharski, E, Sausville, E.A, Emadi, A, Toth, E.A. | | Deposit date: | 2015-10-16 | | Release date: | 2016-02-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | A direct interaction between NQO1 and a chemotherapeutic dimeric naphthoquinone.
Bmc Struct.Biol., 16, 2016
|
|
5EA2
 | | Crystal Structure of Holo NAD(P)H dehydrogenase, quinone 1 | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NAD(P)H dehydrogenase [quinone] 1 | | Authors: | Pidugu, L.S, Mbimba, J.E, Ahmad, M, Pozharski, E, Sausville, E.A, Emadi, A, Toth, E.A. | | Deposit date: | 2015-10-15 | | Release date: | 2016-02-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | A direct interaction between NQO1 and a chemotherapeutic dimeric naphthoquinone.
Bmc Struct.Biol., 16, 2016
|
|
6U17
 | | Human thymine DNA glycosylase bound to DNA with 2'-F-5-carboxyl-dC substrate analog | | Descriptor: | ACETATE ION, DNA (28-MER), DNA (30-MER), ... | | Authors: | Pidugu, L.S, Pozharski, E, Drohat, A.C. | | Deposit date: | 2019-08-15 | | Release date: | 2019-11-20 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Excision of 5-Carboxylcytosine by Thymine DNA Glycosylase.
J.Am.Chem.Soc., 141, 2019
|
|
6U15
 | |
6U16
 | | Human thymine DNA glycosylase N140A mutant bound to DNA with 5-carboxyl-dC substrate | | Descriptor: | 1,2-ETHANEDIOL, DNA (28-MER), G/T mismatch-specific thymine DNA glycosylase | | Authors: | Pidugu, L.S, Pozharski, E, Drohat, A.C. | | Deposit date: | 2019-08-15 | | Release date: | 2019-11-20 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Excision of 5-Carboxylcytosine by Thymine DNA Glycosylase.
J.Am.Chem.Soc., 141, 2019
|
|
5TK5
 | | Crystal structure of human 3HAO with iron bound in the active site | | Descriptor: | 3-hydroxyanthranilate 3,4-dioxygenase, FE (III) ION, SULFATE ION | | Authors: | Pidugu, L.S, Toth, E.A. | | Deposit date: | 2016-10-06 | | Release date: | 2017-04-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Crystal structures of human 3-hydroxyanthranilate 3,4-dioxygenase with native and non-native metals bound in the active site.
Acta Crystallogr D Struct Biol, 73, 2017
|
|
5TKQ
 | | Crystal structure of human 3HAO with zinc bound in the active site | | Descriptor: | 3-hydroxyanthranilate 3,4-dioxygenase, SULFATE ION, ZINC ION | | Authors: | Pidugu, L.S, Toth, E.A. | | Deposit date: | 2016-10-07 | | Release date: | 2017-04-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystal structures of human 3-hydroxyanthranilate 3,4-dioxygenase with native and non-native metals bound in the active site.
Acta Crystallogr D Struct Biol, 73, 2017
|
|
7TC2
 | | Human APE1 in complex with 5-nitroindole-2-carboxylic acid | | Descriptor: | 1,2-ETHANEDIOL, 5-nitro-1H-indole-2-carboxylic acid, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Pidugu, L.S, Pozharski, E, Drohat, A.C. | | Deposit date: | 2021-12-22 | | Release date: | 2022-12-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Characterizing inhibitors of human AP endonuclease 1.
Plos One, 18, 2023
|
|
5JXY
 | | Enzyme-substrate complex of TDG catalytic domain bound to a G/U analog | | Descriptor: | DNA (28-MER), G/T mismatch-specific thymine DNA glycosylase | | Authors: | Pidugu, L.S, Pozharski, E, Malik, S.S, Drohat, A.C. | | Deposit date: | 2016-05-13 | | Release date: | 2016-09-28 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Structural basis of damage recognition by thymine DNA glycosylase: Key roles for N-terminal residues.
Nucleic Acids Res., 44, 2016
|
|
7KZG
 | | Human MBD4 glycosylase domain bound to DNA containing oxacarbenium-ion analog 1-aza-2'-deoxyribose | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Pidugu, L.S, Pozharski, E, Drohat, A.C. | | Deposit date: | 2020-12-10 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Structural Insights into the Mechanism of Base Excision by MBD4.
J.Mol.Biol., 433, 2021
|
|
7TC3
 | | Human APE1 in the apo form | | Descriptor: | 1,2-ETHANEDIOL, DNA-(apurinic or apyrimidinic site) endonuclease, mitochondrial | | Authors: | Pidugu, L.S, Pozharski, E, Drohat, A.C. | | Deposit date: | 2021-12-22 | | Release date: | 2022-12-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.252 Å) | | Cite: | Characterizing inhibitors of human AP endonuclease 1.
Plos One, 18, 2023
|
|
5T2W
 | |
7KZ0
 | | Human MBD4 glycosylase domain bound to DNA containing substrate analog 2'-deoxy-pseudouridine | | Descriptor: | DNA (5'-D(*CP*CP*AP*GP*CP*GP*(P2U)P*GP*CP*AP*GP*C)-3'), DNA (5'-D(*GP*CP*TP*GP*CP*GP*CP*GP*CP*TP*GP*G)-3'), GLYCEROL, ... | | Authors: | Pidugu, L.S, Pozharski, E, Drohat, A.C. | | Deposit date: | 2020-12-09 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Structural Insights into the Mechanism of Base Excision by MBD4.
J.Mol.Biol., 433, 2021
|
|
7KZ1
 | | Human MBD4 glycosylase domain bound to DNA containing an abasic site | | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*CP*CP*AP*GP*CP*GP*(ORP)P*GP*CP*AP*GP*C)-3'), DNA (5'-D(*GP*CP*TP*GP*CP*GP*CP*GP*CP*TP*GP*G)-3'), ... | | Authors: | Pidugu, L.S, Bright, H, Pozharski, E, Drohat, A.C. | | Deposit date: | 2020-12-09 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Structural Insights into the Mechanism of Base Excision by MBD4.
J.Mol.Biol., 433, 2021
|
|
3V8P
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a new di-adenosine inhibitor formed in situ | | Descriptor: | 2-[6-azanyl-9-[(2R,3R,4S,5R)-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanyl-N-[[(2R,3S,4R,5R)-5-(6-azanyl-8-bromanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]ethanamide, CITRIC ACID, Probable inorganic polyphosphate/ATP-NAD kinase 1 | | Authors: | Gelin, M, Poncet-Montange, G, Assairi, L, Morellato, L, Huteau, V, Dugu, L, Dussurget, O, Pochet, S, Labesse, G. | | Deposit date: | 2011-12-23 | | Release date: | 2012-03-14 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.2901 Å) | | Cite: | Screening and In Situ Synthesis Using Crystals of a NAD Kinase Lead to a Potent Antistaphylococcal Compound.
Structure, 20, 2012
|
|
3V7Y
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with 5'-N-Propargylamino-5'-deoxyadenosine | | Descriptor: | 5'-deoxy-5'-(prop-2-yn-1-ylamino)adenosine, CITRIC ACID, Probable inorganic polyphosphate/ATP-NAD kinase 1 | | Authors: | Gelin, M, Poncet-Montange, G, Assairi, L, Morellato, L, Huteau, V, Dugu, L, Dussurget, O, Pochet, S, Labesse, G. | | Deposit date: | 2011-12-22 | | Release date: | 2012-03-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Screening and In Situ Synthesis Using Crystals of a NAD Kinase Lead to a Potent Antistaphylococcal Compound.
Structure, 20, 2012
|
|
3V7U
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with MTA | | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, CITRIC ACID, GLYCEROL, ... | | Authors: | Gelin, M, Poncet-Montange, G, Assairi, L, Morellato, L, Huteau, V, Dugu, L, Dussurget, O, Pochet, S, Labesse, G. | | Deposit date: | 2011-12-22 | | Release date: | 2012-03-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Screening and In Situ Synthesis Using Crystals of a NAD Kinase Lead to a Potent Antistaphylococcal Compound.
Structure, 20, 2012
|
|
3V8N
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with 8-bromo-5'-amino-5'-deoxyadenosine, reacted with a citrate molecule in N site | | Descriptor: | 5'-amino-8-bromo-5'-deoxyadenosine, 8-bromo-5'-{[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]amino}-5'-deoxyadenosine, CITRIC ACID, ... | | Authors: | Gelin, M, Poncet-Montange, G, Assairi, L, Morellato, L, Huteau, V, Dugu, L, Dussurget, O, Pochet, S, Labesse, G. | | Deposit date: | 2011-12-23 | | Release date: | 2012-03-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3801 Å) | | Cite: | Screening and In Situ Synthesis Using Crystals of a NAD Kinase Lead to a Potent Antistaphylococcal Compound.
Structure, 20, 2012
|
|
3V8R
 | | Crystal structure of NAD kinase 1 H223E mutant from Listeria monocytogenes in complex with 5'-amino-8-bromo-5'-deoxyadenosine | | Descriptor: | 5'-amino-8-bromo-5'-deoxyadenosine, CITRIC ACID, Probable inorganic polyphosphate/ATP-NAD kinase 1 | | Authors: | Gelin, M, Poncet-Montange, G, Assairi, L, Morellato, L, Huteau, V, Dugu, L, Dussurget, O, Pochet, S, Labesse, G. | | Deposit date: | 2011-12-23 | | Release date: | 2012-03-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Screening and In Situ Synthesis Using Crystals of a NAD Kinase Lead to a Potent Antistaphylococcal Compound.
Structure, 20, 2012
|
|
3V80
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with 5'-O-Propargylamino-5'-deoxyadenosine | | Descriptor: | 5'-O-prop-2-yn-1-yladenosine, CITRIC ACID, GLYCEROL, ... | | Authors: | Gelin, M, Poncet-Montange, G, Assairi, L, Morellato, L, Huteau, V, Dugu, L, Dussurget, O, Pochet, S, Labesse, G. | | Deposit date: | 2011-12-22 | | Release date: | 2012-03-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.0301 Å) | | Cite: | Screening and In Situ Synthesis Using Crystals of a NAD Kinase Lead to a Potent Antistaphylococcal Compound.
Structure, 20, 2012
|
|
3V7W
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with 5'-azido-5'-deoxyadenosine | | Descriptor: | 5'-azido-5'-deoxyadenosine, CITRIC ACID, GLYCEROL, ... | | Authors: | Gelin, M, Poncet-Montange, G, Assairi, L, Morellato, L, Huteau, V, Dugu, L, Dussurget, O, Pochet, S, Labesse, G. | | Deposit date: | 2011-12-22 | | Release date: | 2012-03-14 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.0102 Å) | | Cite: | Screening and In Situ Synthesis Using Crystals of a NAD Kinase Lead to a Potent Antistaphylococcal Compound.
Structure, 20, 2012
|
|
3V8M
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complexe with 5'-azido-8-bromo-5'-deoxyadenosine | | Descriptor: | 5'-azido-8-bromo-5'-deoxyadenosine, CITRIC ACID, Probable inorganic polyphosphate/ATP-NAD kinase 1 | | Authors: | Gelin, M, Poncet-Montange, G, Assairi, L, Morellato, L, Huteau, V, Dugu, L, Dussurget, O, Pochet, S, Labesse, G. | | Deposit date: | 2011-12-23 | | Release date: | 2012-03-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Screening and In Situ Synthesis Using Crystals of a NAD Kinase Lead to a Potent Antistaphylococcal Compound.
Structure, 20, 2012
|
|
3V8Q
 | | Crystal structure of NAD kinase 1 H223E mutant from Listeria monocytogenes in complex with 5'-amino-5'-deoxyadenosine | | Descriptor: | 5'-amino-5'-deoxyadenosine, CITRIC ACID, GLYCEROL, ... | | Authors: | Gelin, M, Poncet-Montange, G, Assairi, L, Morellato, L, Huteau, V, Dugu, L, Dussurget, O, Pochet, S, Labesse, G. | | Deposit date: | 2011-12-23 | | Release date: | 2012-03-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Screening and In Situ Synthesis Using Crystals of a NAD Kinase Lead to a Potent Antistaphylococcal Compound.
Structure, 20, 2012
|
|
