2BRN
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![BU of 2brn by Molmil](/molmil-images/mine/2brn) | Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity | Descriptor: | (2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL, SERINE/THREONINE-PROTEIN KINASE CHK1 | Authors: | Foloppe, N, Fisher, L.M, Howes, R, Kierstan, P, Potter, A, Robertson, A.G.S, Surgenor, A.E. | Deposit date: | 2005-05-09 | Release date: | 2005-05-12 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity. J.Med.Chem., 48, 2005
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2C3L
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![BU of 2c3l by Molmil](/molmil-images/mine/2c3l) | Identification of a buried pocket for potent and selective inhibition of Chk1: prediction and verification | Descriptor: | 3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOLE, SERINE/THREONINE-PROTEIN KINASE CHK1, SULFATE ION | Authors: | Foloppe, N, Fisher, L.M, Francis, G, Howes, R, Kierstan, P, Potter, A. | Deposit date: | 2005-10-10 | Release date: | 2005-11-23 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Identification of a Buried Pocket for Potent and Selective Inhibition of Chk1: Prediction and Verification. Bioorg.Med.Chem., 14, 2006
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2BRO
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![BU of 2bro by Molmil](/molmil-images/mine/2bro) | Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity | Descriptor: | (2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRROLO[2,3-D]PYRIMIDIN-4-YLIDENE]AMINO}PROPANE-1,2-DIOL, SERINE/THREONINE-PROTEIN KINASE CHK1 | Authors: | Foloppe, N, Fisher, L.M, Howes, R, Kierstan, P, Potter, A, Robertson, A.G.S, Surgenor, A.E. | Deposit date: | 2005-05-09 | Release date: | 2005-05-12 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity. J.Med.Chem., 48, 2005
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2BRH
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![BU of 2brh by Molmil](/molmil-images/mine/2brh) | Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity | Descriptor: | N-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)GLYCINE, SERINE/THREONINE-PROTEIN KINASE CHK1 | Authors: | Foloppe, N, Fisher, L.M, Howes, R, Kierstan, P, Potter, A, Robertson, A.G.S, Surgenor, A.E. | Deposit date: | 2005-05-05 | Release date: | 2005-05-12 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity. J.Med.Chem., 48, 2005
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2C3K
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![BU of 2c3k by Molmil](/molmil-images/mine/2c3k) | Identification of a buried pocket for potent and selective inhibition of Chk1: prediction and verification | Descriptor: | 4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYPHENOL, SERINE/THREONINE-PROTEIN KINASE CHK1 | Authors: | Foloppe, N, Fisher, L.M, Francis, G, Howes, R, Kierstan, P, Potter, A. | Deposit date: | 2005-10-10 | Release date: | 2005-11-23 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Identification of a Buried Pocket for Potent and Selective Inhibition of Chk1: Prediction and Verification. Bioorg.Med.Chem., 14, 2006
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2C3J
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![BU of 2c3j by Molmil](/molmil-images/mine/2c3j) | Identification of a buried pocket for potent and selective inhibition of Chk1: prediction and verification | Descriptor: | DEBROMOHYMENIALDISINE, SERINE/THREONINE-PROTEIN KINASE CHK1, SULFITE ION | Authors: | Foloppe, N, Fisher, L.M, Francis, G, Howes, R, Kierstan, P, Potter, A. | Deposit date: | 2005-10-10 | Release date: | 2005-11-23 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Identification of a Buried Pocket for Potent and Selective Inhibition of Chk1: Prediction and Verification. Bioorg.Med.Chem., 14, 2006
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4BQZ
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![BU of 4bqz by Molmil](/molmil-images/mine/4bqz) | Rat NTPDase2 in complex with Mg GMPPNP | Descriptor: | ECTONUCLEOSIDE TRIPHOSPHATE DIPHOSPHOHYDROLASE 2, GLYCEROL, MAGNESIUM ION, ... | Authors: | Zebisch, M, Schaefer, P, Lauble, P, Straeter, N. | Deposit date: | 2013-06-03 | Release date: | 2013-07-17 | Last modified: | 2013-12-25 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Crystallographic Snapshots Along the Reaction Pathway of Nucleoside Triphosphate Diphosphohydrolases Structure, 21, 2013
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4BRD
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![BU of 4brd by Molmil](/molmil-images/mine/4brd) | Legionella pneumophila NTPDase1 Q193E crystal form II, closed, Mg AMPPNP complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ECTONUCLEOSIDE TRIPHOSPHATE DIPHOSPHOHYDROLASE I, ... | Authors: | Zebisch, M, Schaefer, P, Lauble, P, Straeter, N. | Deposit date: | 2013-06-04 | Release date: | 2013-07-17 | Last modified: | 2013-12-25 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystallographic Snapshots Along the Reaction Pathway of Nucleoside Triphosphate Diphosphohydrolases Structure, 21, 2013
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4BRI
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![BU of 4bri by Molmil](/molmil-images/mine/4bri) | Legionella pneumophila NTPDase1 crystal form II (closed) in complex with MG UMPPNP | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]uridine, CHLORIDE ION, ... | Authors: | Zebisch, M, Schaefer, P, Lauble, P, Straeter, N. | Deposit date: | 2013-06-04 | Release date: | 2013-07-17 | Last modified: | 2013-12-25 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Crystallographic Snapshots Along the Reaction Pathway of Nucleoside Triphosphate Diphosphohydrolases Structure, 21, 2013
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4BRA
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![BU of 4bra by Molmil](/molmil-images/mine/4bra) | Legionella pneumophila NTPDase1 crystal form II, closed, Mg AMPPNP complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ECTONUCLEOSIDE TRIPHOSPHATE DIPHOSPHOHYDROLASE I, GLYCEROL, ... | Authors: | Zebisch, M, Schaefer, P, Lauble, P, Straeter, N. | Deposit date: | 2013-06-04 | Release date: | 2013-07-17 | Last modified: | 2013-12-25 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystallographic Snapshots Along the Reaction Pathway of Nucleoside Triphosphate Diphosphohydrolases Structure, 21, 2013
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4BR4
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![BU of 4br4 by Molmil](/molmil-images/mine/4br4) | Legionella pneumophila NTPDase1 crystal form I, open, apo | Descriptor: | CHLORIDE ION, ECTONUCLEOSIDE TRIPHOSPHATE DIPHOSPHOHYDROLASE I, MAGNESIUM ION | Authors: | Zebisch, M, Schaefer, P, Lauble, P, Straeter, N. | Deposit date: | 2013-06-03 | Release date: | 2013-07-17 | Last modified: | 2017-08-23 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Crystallographic Snapshots Along the Reaction Pathway of Nucleoside Triphosphate Diphosphohydrolases Structure, 21, 2013
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4BR0
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![BU of 4br0 by Molmil](/molmil-images/mine/4br0) | rat NTPDase2 in complex with Ca AMPNP | Descriptor: | 5'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]adenosine, CALCIUM ION, ECTONUCLEOSIDE TRIPHOSPHATE DIPHOSPHOHYDROLASE 2, ... | Authors: | Zebisch, M, Schaefer, P, Lauble, P, Straeter, N. | Deposit date: | 2013-06-03 | Release date: | 2013-07-17 | Last modified: | 2013-12-25 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Crystallographic Snapshots Along the Reaction Pathway of Nucleoside Triphosphate Diphosphohydrolases Structure, 21, 2013
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4BRC
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![BU of 4brc by Molmil](/molmil-images/mine/4brc) | Legionella pneumophila NTPDase1 crystal form II, closed, Mg AMPNP complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]adenosine, CHLORIDE ION, ... | Authors: | Zebisch, M, Schaefer, P, Lauble, P, Straeter, N. | Deposit date: | 2013-06-04 | Release date: | 2013-07-17 | Last modified: | 2013-12-25 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Crystallographic Snapshots Along the Reaction Pathway of Nucleoside Triphosphate Diphosphohydrolases Structure, 21, 2013
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4BRE
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![BU of 4bre by Molmil](/molmil-images/mine/4bre) | Legionella pneumophila NTPDase1 crystal form II (closed) in complex with transition state mimic adenosine 5'phosphovanadate | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ADENOSINE-5'-PHOSPHOVANADATE, ECTONUCLEOSIDE TRIPHOSPHATE DIPHOSPHOHYDROLASE I, ... | Authors: | Zebisch, M, Schaefer, P, Lauble, P, Straeter, N. | Deposit date: | 2013-06-04 | Release date: | 2013-07-17 | Last modified: | 2013-12-25 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystallographic Snapshots Along the Reaction Pathway of Nucleoside Triphosphate Diphosphohydrolases Structure, 21, 2013
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4BRN
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![BU of 4brn by Molmil](/molmil-images/mine/4brn) | Legionella pneumophila NTPDase1 crystal form III (closed) in complex with Mg AMP | Descriptor: | ADENOSINE MONOPHOSPHATE, CHLORIDE ION, ECTONUCLEOSIDE TRIPHOSPHATE DIPHOSPHOHYDROLASE I, ... | Authors: | Zebisch, M, Schaefer, P, Lauble, P, Straeter, N. | Deposit date: | 2013-06-04 | Release date: | 2013-07-17 | Last modified: | 2013-12-25 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Crystallographic Snapshots Along the Reaction Pathway of Nucleoside Triphosphate Diphosphohydrolases Structure, 21, 2013
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4BRL
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![BU of 4brl by Molmil](/molmil-images/mine/4brl) | Legionella pneumophila NTPDase1 crystal form III (closed) in complex with transition state mimic guanosine 5'-phosphovanadate | Descriptor: | CHLORIDE ION, ECTONUCLEOSIDE TRIPHOSPHATE DIPHOSPHOHYDROLASE I, GUANOSINE-5'-PHOSPHOVANADATE, ... | Authors: | Zebisch, M, Schaefer, P, Lauble, P, Straeter, N. | Deposit date: | 2013-06-04 | Release date: | 2013-07-17 | Last modified: | 2013-12-25 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystallographic Snapshots Along the Reaction Pathway of Nucleoside Triphosphate Diphosphohydrolases Structure, 21, 2013
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4BR9
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![BU of 4br9 by Molmil](/molmil-images/mine/4br9) | Legionella pneumophila NTPDase1 crystal form II, closed, apo | Descriptor: | ECTONUCLEOSIDE TRIPHOSPHATE DIPHOSPHOHYDROLASE I, GLYCEROL, SULFATE ION | Authors: | Zebisch, M, Schaefer, P, Lauble, P, Straeter, N. | Deposit date: | 2013-06-04 | Release date: | 2013-07-17 | Last modified: | 2017-08-23 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystallographic Snapshots Along the Reaction Pathway of Nucleoside Triphosphate Diphosphohydrolases Structure, 21, 2013
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4BRP
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![BU of 4brp by Molmil](/molmil-images/mine/4brp) | Legionella pneumophila NTPDase1 crystal form V (part-open) | Descriptor: | BROMIDE ION, ECTONUCLEOSIDE TRIPHOSPHATE DIPHOSPHOHYDROLASE I | Authors: | Zebisch, M, Schaefer, P, Lauble, P, Straeter, N. | Deposit date: | 2013-06-04 | Release date: | 2013-07-17 | Last modified: | 2013-12-25 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystallographic Snapshots Along the Reaction Pathway of Nucleoside Triphosphate Diphosphohydrolases Structure, 21, 2013
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4BRG
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![BU of 4brg by Molmil](/molmil-images/mine/4brg) | Legionella pneumophila NTPDase1 crystal form II (closed) in complex with MG GMPPNP | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ECTONUCLEOSIDE TRIPHOSPHATE DIPHOSPHOHYDROLASE I, ... | Authors: | Zebisch, M, Schaefer, P, Lauble, P, Straeter, N. | Deposit date: | 2013-06-04 | Release date: | 2013-07-17 | Last modified: | 2013-12-25 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Crystallographic Snapshots Along the Reaction Pathway of Nucleoside Triphosphate Diphosphohydrolases Structure, 21, 2013
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4BRQ
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![BU of 4brq by Molmil](/molmil-images/mine/4brq) | LEGIONELLA PNEUMOPHILA NTPDASE1 CRYSTAL FORM II, CLOSED, IN COMPLEX WITH TWO PHOSPHATES BOUND TO ACTIVE SITE MG AND PRODUCT AMP | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ADENOSINE MONOPHOSPHATE, CHLORIDE ION, ... | Authors: | Zebisch, M, Schaefer, P, Lauble, P, Straeter, N. | Deposit date: | 2013-06-05 | Release date: | 2013-07-17 | Last modified: | 2013-12-25 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Crystallographic Snapshots Along the Reaction Pathway of Nucleoside Triphosphate Diphosphohydrolases Structure, 21, 2013
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4BRF
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![BU of 4brf by Molmil](/molmil-images/mine/4brf) | Legionella pneumophila NTPDase1 crystal form II (closed) in complex with a distorted orthomolybdate ion and AMP | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ADENOSINE MONOPHOSPHATE, ... | Authors: | Zebisch, M, Schaefer, P, Lauble, P, Straeter, N. | Deposit date: | 2013-06-04 | Release date: | 2013-07-17 | Last modified: | 2014-05-28 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystallographic Snapshots Along the Reaction Pathway of Nucleoside Triphosphate Diphosphohydrolases Structure, 21, 2013
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4BR7
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![BU of 4br7 by Molmil](/molmil-images/mine/4br7) | Legionella pneumophila NTPDase1 crystal form I, open, AMPNP complex | Descriptor: | 5'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]adenosine, CHLORIDE ION, ECTONUCLEOSIDE TRIPHOSPHATE DIPHOSPHOHYDROLASE I, ... | Authors: | Zebisch, M, Schaefer, P, Lauble, P, Straeter, N. | Deposit date: | 2013-06-04 | Release date: | 2013-07-17 | Last modified: | 2017-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystallographic Snapshots Along the Reaction Pathway of Nucleoside Triphosphate Diphosphohydrolases Structure, 21, 2013
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4BRO
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![BU of 4bro by Molmil](/molmil-images/mine/4bro) | |
4BR5
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![BU of 4br5 by Molmil](/molmil-images/mine/4br5) | Rat NTPDase2 in complex with Zn AMPPNP | Descriptor: | ECTONUCLEOSIDE TRIPHOSPHATE DIPHOSPHOHYDROLASE 2, GLYCEROL, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Zebisch, M, Schaefer, P, Lauble, P, Straeter, N. | Deposit date: | 2013-06-04 | Release date: | 2013-07-17 | Last modified: | 2017-08-23 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Crystallographic Snapshots Along the Reaction Pathway of Nucleoside Triphosphate Diphosphohydrolases Structure, 21, 2013
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4BRK
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![BU of 4brk by Molmil](/molmil-images/mine/4brk) | Legionella pneumophila NTPDase1 N302Y variant crystal form III (closed) in complex with MG UMPPNP | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]uridine, CHLORIDE ION, ... | Authors: | Zebisch, M, Schaefer, P, Lauble, P, Straeter, N. | Deposit date: | 2013-06-04 | Release date: | 2013-07-17 | Last modified: | 2013-12-25 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystallographic Snapshots Along the Reaction Pathway of Nucleoside Triphosphate Diphosphohydrolases Structure, 21, 2013
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