3ZL4
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![BU of 3zl4 by Molmil](/molmil-images/mine/3zl4) | Antibody structural organization: Role of kappa - lambda chain constant domain switch in catalytic functionality | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, A17 ANTIBODY FAB FRAGMENT HEAVY CHAIN, A17 ANTIBODY FAB FRAGMENT LAMBDA LIGHT CHAIN | Authors: | Chatziefthimiou, S.D, Ponomarenko, N.A, Kurkova, I.N, Smirnov, A.V, Smirnov, I.V, Lamzin, V.S, Gabibov, A.G, Wilmanns, M. | Deposit date: | 2013-01-28 | Release date: | 2014-02-05 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Role of Kappa>Lambda Light-Chain Constant-Domain Switch in the Structure and Functionality of A17 Reactibody Acta Crystallogr.,Sect.D, 70, 2014
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6Y1L
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![BU of 6y1l by Molmil](/molmil-images/mine/6y1l) | Crystal structure of the paraoxon-modified A.17 antibody FAB fragment - L47R mutant | Descriptor: | DIETHYL PHOSPHONATE, FAB A.17 L47R mutant HEAVY CHAIN, FAB A.17 L47R mutant Light CHAIN, ... | Authors: | Chatziefthimiou, S, Mokrushina, Y, Smirnov, I, Gabibov, A, Wilmanns, M. | Deposit date: | 2020-02-12 | Release date: | 2020-09-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Multiscale computation delivers organophosphorus reactivity and stereoselectivity to immunoglobulin scavengers. Proc.Natl.Acad.Sci.USA, 117, 2020
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6Y49
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![BU of 6y49 by Molmil](/molmil-images/mine/6y49) | Crystal structure of the paraoxon-modified A.17kappa antibody FAB fragment | Descriptor: | A.17kappa antibody FAB fragment - Heavy Chain, A.17kappa antibody FAB fragment - Light Chain, DIETHYL PHOSPHONATE | Authors: | Chatziefthimiou, S, Mokrushina, Y, Smirnov, I, Gabibov, A, Wilmanns, M. | Deposit date: | 2020-02-19 | Release date: | 2020-09-16 | Last modified: | 2020-09-30 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Multiscale computation delivers organophosphorus reactivity and stereoselectivity to immunoglobulin scavengers. Proc.Natl.Acad.Sci.USA, 117, 2020
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6Y1N
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![BU of 6y1n by Molmil](/molmil-images/mine/6y1n) | Crystal structure of the phosphonate-modified A.5 antibody FAB fragment | Descriptor: | 8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL PHENYLPHOSPHONATE, FAB A.5 Heavy chain, FAB A.5 Light Chain | Authors: | Chatziefthimiou, S, Mokrushina, Y, Smirnov, I, Gabibov, A, Wilmanns, M. | Deposit date: | 2020-02-12 | Release date: | 2020-09-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Multiscale computation delivers organophosphorus reactivity and stereoselectivity to immunoglobulin scavengers. Proc.Natl.Acad.Sci.USA, 117, 2020
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6Y1K
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![BU of 6y1k by Molmil](/molmil-images/mine/6y1k) | Crystal structure of the unmodified A.17 antibody FAB fragment - L47R mutant | Descriptor: | FAB A.17 L47R mutant Heavy Chain, FAB A.17 L47R mutant Light Chain | Authors: | Chatziefthimiou, S, Stepanova, A, Mokrushina, Y, Smirnov, I, Gabibov, A, Wilmanns, M. | Deposit date: | 2020-02-12 | Release date: | 2020-09-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Multiscale computation delivers organophosphorus reactivity and stereoselectivity to immunoglobulin scavengers. Proc.Natl.Acad.Sci.USA, 117, 2020
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6Y1M
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![BU of 6y1m by Molmil](/molmil-images/mine/6y1m) | Crystal structure of the paraoxon-modified A.17 antibody FAB fragment - L47K mutant | Descriptor: | DIETHYL PHOSPHONATE, FAB A.17 L47K mutant HEAVY CHAIN, FAB A.17 L47K mutant Light CHAIN | Authors: | Chatziefthimiou, S, Mokrushina, Y, Smirnov, I, Gabibov, A, Wilmanns, M. | Deposit date: | 2020-02-12 | Release date: | 2020-09-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Multiscale computation delivers organophosphorus reactivity and stereoselectivity to immunoglobulin scavengers. Proc.Natl.Acad.Sci.USA, 117, 2020
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2B5B
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![BU of 2b5b by Molmil](/molmil-images/mine/2b5b) | A reptilian defensin with anti-bacterial and anti-viral activity | Descriptor: | Defensin | Authors: | Chattopadhyay, S, Sinha, N.K, Banerjee, S, Roy, D, Chattopadhyay, D, Roy, S. | Deposit date: | 2005-09-28 | Release date: | 2006-06-27 | Last modified: | 2022-03-09 | Method: | SOLUTION NMR | Cite: | Small cationic protein from a marine turtle has beta-defensin-like fold and antibacterial and antiviral activity. Proteins, 64, 2006
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8UC2
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![BU of 8uc2 by Molmil](/molmil-images/mine/8uc2) | Ethylene forming enzyme (EFE) R171A variant in complex with nickel and Benzoic acid | Descriptor: | 1,2-ETHANEDIOL, 2-oxoglutarate-dependent ethylene/succinate-forming enzyme, BENZOIC ACID, ... | Authors: | Chatterjee, S, Rankin, J.A, Hu, J, Hausinger, R. | Deposit date: | 2023-09-25 | Release date: | 2023-10-04 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural, Spectroscopic, and Computational Insights from Canavanine-Bound and Two Catalytically Compromised Variants of the Ethylene-Forming Enzyme. Biochemistry, 63, 2024
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5Z3M
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![BU of 5z3m by Molmil](/molmil-images/mine/5z3m) | Crystal structure of Low Molecular Weight Phosphotyrosine phosphatase (VcLMWPTP-2) from Vibrio choleraeO395 | Descriptor: | 3[N-MORPHOLINO]PROPANE SULFONIC ACID, GLYCEROL, Phosphotyrosine protein phosphatase, ... | Authors: | Chatterjee, S, Nath, S, Sen, U. | Deposit date: | 2018-01-08 | Release date: | 2018-09-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Vibrio cholerae LMWPTP-2 display unique surface charge and grooves around the active site: Indicative of distinctive substrate specificity and scope to design specific inhibitor. Biochim Biophys Acta Proteins Proteom, 1867, 2019
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6HCI
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![BU of 6hci by Molmil](/molmil-images/mine/6hci) | |
7MJ1
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![BU of 7mj1 by Molmil](/molmil-images/mine/7mj1) | LarB, a carboxylase/hydrolase involved in synthesis of the cofactor for lactate racemase, in complex with NAD | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, MAGNESIUM ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Chatterjee, S, Rankin, J.A, Lagishetty, S, Hu, J, Hausinger, R.P. | Deposit date: | 2021-04-19 | Release date: | 2021-09-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.402 Å) | Cite: | The LarB carboxylase/hydrolase forms a transient cysteinyl-pyridine intermediate during nickel-pincer nucleotide cofactor biosynthesis. Proc.Natl.Acad.Sci.USA, 118, 2021
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7MJ0
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![BU of 7mj0 by Molmil](/molmil-images/mine/7mj0) | LarB, a carboxylase/hydrolase involved in synthesis of the cofactor for lactate racemase, in complex with adenosine monophosphate AMP | Descriptor: | ADENOSINE MONOPHOSPHATE, MAGNESIUM ION, Pyridinium-3,5-biscarboxylic acid mononucleotide synthase | Authors: | Chatterjee, S, Rankin, J.A, Lagishetty, S, Hu, J, Hausinger, R.P. | Deposit date: | 2021-04-19 | Release date: | 2021-09-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.01 Å) | Cite: | The LarB carboxylase/hydrolase forms a transient cysteinyl-pyridine intermediate during nickel-pincer nucleotide cofactor biosynthesis. Proc.Natl.Acad.Sci.USA, 118, 2021
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7MJ2
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![BU of 7mj2 by Molmil](/molmil-images/mine/7mj2) | LarB, a carboxylase/hydrolase involved in synthesis of the cofactor for lactate racemase, in complex with Zn | Descriptor: | MAGNESIUM ION, Pyridinium-3,5-biscarboxylic acid mononucleotide synthase, ZINC ION | Authors: | Chatterjee, S, Rankin, J.A, Lagishetty, S, Hu, J, Hausinger, R.P. | Deposit date: | 2021-04-19 | Release date: | 2021-09-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | The LarB carboxylase/hydrolase forms a transient cysteinyl-pyridine intermediate during nickel-pincer nucleotide cofactor biosynthesis. Proc.Natl.Acad.Sci.USA, 118, 2021
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8STD
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![BU of 8std by Molmil](/molmil-images/mine/8std) | S127A variant of LarB, a carboxylase/hydrolase involved in synthesis of the cofactor for lactate racemase, in complex with authentic substrate NaAD and soaked with CS2 | Descriptor: | MAGNESIUM ION, NICOTINIC ACID ADENINE DINUCLEOTIDE, Pyridinium-3,5-biscarboxylic acid mononucleotide synthase | Authors: | Chatterjee, S, Rankin, J.A, Hu, J, Hausinger, R.P. | Deposit date: | 2023-05-10 | Release date: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structure of the LarB-Substrate Complex and Identification of a Reaction Intermediate during Nickel-Pincer Nucleotide Cofactor Biosynthesis. Biochemistry, 62, 2023
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8STC
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![BU of 8stc by Molmil](/molmil-images/mine/8stc) | S127A variant of LarB, a carboxylase/hydrolase involved in synthesis of the cofactor for lactate racemase, in complex with Zinc and soaked with bicarbonate. | Descriptor: | MAGNESIUM ION, Pyridinium-3,5-biscarboxylic acid mononucleotide synthase, ZINC ION | Authors: | Chatterjee, S, Rankin, J.A, Hu, J, Hausinger, R.P. | Deposit date: | 2023-05-09 | Release date: | 2024-07-03 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | S127A variant of LarB, a carboxylase/hydrolase involved in synthesis of the cofactor for lactate racemase, in complex with Zinc and soaked with bicarbonate. To be published
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6KRB
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![BU of 6krb by Molmil](/molmil-images/mine/6krb) | High resolution crystal structure of an Acylphosphatase protein cage | Descriptor: | Acylphosphatase, GLYCEROL, SULFATE ION | Authors: | Chatterjee, S, Nath, S, Sen, U. | Deposit date: | 2019-08-21 | Release date: | 2020-05-13 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.375 Å) | Cite: | High resolution structure of Vibrio cholerae acylphosphatase (VcAcP) cage: Identification of drugs, location of its binding site and engineering to facilitate cage formation. Biochem.Biophys.Res.Commun., 523, 2020
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8SOQ
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![BU of 8soq by Molmil](/molmil-images/mine/8soq) | S127A variant of LarB, a carboxylase/hydrolase involved in synthesis of the cofactor for lactate racemase, in complex with authentic substrate NaAD | Descriptor: | MAGNESIUM ION, NICOTINIC ACID ADENINE DINUCLEOTIDE, Pyridinium-3,5-biscarboxylic acid mononucleotide synthase | Authors: | Chatterjee, S, Rankin, J.A, Hu, J, Hausinger, R.P. | Deposit date: | 2023-04-29 | Release date: | 2023-12-27 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structure of the LarB-Substrate Complex and Identification of a Reaction Intermediate during Nickel-Pincer Nucleotide Cofactor Biosynthesis. Biochemistry, 62, 2023
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5YGG
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![BU of 5ygg by Molmil](/molmil-images/mine/5ygg) | Crystal structure of Fructokinase Double-Mutant (T261C-H108C) from Vibrio cholerae O395 in fructose, ADP and potassium ion bound form | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CALCIUM ION, Fructokinase, ... | Authors: | Chatterjee, S, Paul, R, Nath, S, Sen, U. | Deposit date: | 2017-09-22 | Release date: | 2018-09-26 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.671 Å) | Cite: | Large-scale conformational changes and redistribution of surface negative charge upon sugar binding dictate the fidelity of phosphorylation in Vibrio cholerae fructokinase. Sci Rep, 8, 2018
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7LDK
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![BU of 7ldk by Molmil](/molmil-images/mine/7ldk) | Structure of human respiratory syncytial virus nonstructural protein 2 (NS2) | Descriptor: | CHLORIDE ION, D(-)-TARTARIC ACID, Non-structural protein 2 | Authors: | Chatterjee, S, Borek, D, Otwinowski, Z, Amarasinghe, G.K, Leung, D.W. | Deposit date: | 2021-01-13 | Release date: | 2021-03-17 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.82 Å) | Cite: | Structural basis for IFN antagonism by human respiratory syncytial virus nonstructural protein 2. Proc.Natl.Acad.Sci.USA, 118, 2021
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5TJD
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![BU of 5tjd by Molmil](/molmil-images/mine/5tjd) | Computer-based rational design of improved functionality for antibody catalysts toward organophosphorus compounds | Descriptor: | FAB A.17 L47K mutant HEAVY CHAIN, FAB A.17 L47K mutant Light Chain | Authors: | Chatziefthimiou, S, Stepanova, A, Smirnov, I, Gabibov, A, Wilmanns, M. | Deposit date: | 2016-10-04 | Release date: | 2018-05-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Multiscale computation delivers organophosphorus reactivity and stereoselectivity to immunoglobulin scavengers. Proc.Natl.Acad.Sci.USA, 2020
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3NZZ
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![BU of 3nzz by Molmil](/molmil-images/mine/3nzz) | Crystal Structure of the Salmonella Type III Secretion System Tip Protein SipD | Descriptor: | Cell invasion protein sipD, NICKEL (II) ION | Authors: | Chatterjee, S, Zhong, D, Nordhues, B.A, Battaile, K.P, Lovell, S, DeGuzman, R.N. | Deposit date: | 2010-07-18 | Release date: | 2010-11-17 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | The crystal structures of the Salmonella type III secretion system tip protein SipD in complex with deoxycholate and chenodeoxycholate. Protein Sci., 20, 2011
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3O00
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![BU of 3o00 by Molmil](/molmil-images/mine/3o00) | Crystal Structure of the Salmonella Type III Secretion System Tip Protein SipD-C244S | Descriptor: | Cell invasion protein sipD, NICKEL (II) ION | Authors: | Chatterjee, S, Zhong, D, Nordhues, B.A, Battaile, K.P, Lovell, S, DeGuzman, R.N. | Deposit date: | 2010-07-18 | Release date: | 2010-11-17 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | The crystal structures of the Salmonella type III secretion system tip protein SipD in complex with deoxycholate and chenodeoxycholate. Protein Sci., 20, 2011
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3O02
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![BU of 3o02 by Molmil](/molmil-images/mine/3o02) | The Crystal Structure of the Salmonella Type III Secretion System Tip Protein SipD in Complex with Chenodeoxycholate | Descriptor: | CHENODEOXYCHOLIC ACID, Cell invasion protein sipD, NICKEL (II) ION | Authors: | Chatterjee, S, Zhong, D, Nordhues, B.A, Battaile, K.P, Lovell, S, DeGuzman, R.N. | Deposit date: | 2010-07-18 | Release date: | 2010-11-17 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The crystal structures of the Salmonella type III secretion system tip protein SipD in complex with deoxycholate and chenodeoxycholate. Protein Sci., 20, 2011
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3O01
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![BU of 3o01 by Molmil](/molmil-images/mine/3o01) | The Crystal Structure of the Salmonella Type III Secretion System Tip Protein SipD in Complex with Deoxycholate | Descriptor: | (3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID, Cell invasion protein sipD, NICKEL (II) ION | Authors: | Chatterjee, S, Zhong, D, Nordhues, B.A, Battaile, K.P, Lovell, S, DeGuzman, R.N. | Deposit date: | 2010-07-18 | Release date: | 2010-11-17 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The crystal structures of the Salmonella type III secretion system tip protein SipD in complex with deoxycholate and chenodeoxycholate. Protein Sci., 20, 2011
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5ADP
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![BU of 5adp by Molmil](/molmil-images/mine/5adp) | Crystal structure of the A.17 antibody FAB fragment - Light chain S35R mutant | Descriptor: | FAB A.17 | Authors: | Chatziefthimiou, S.D, Smirnov, I.V, Golovin, A.V, Stepanova, A.V, Peng, Y, Zolotareva, O.I, Belogurov, A.A, Ponomarenko, N.A, Blackburn, G.M, Gabibov, A.A, Lerner, R, Wilmanns, M. | Deposit date: | 2015-08-21 | Release date: | 2016-11-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Robotic Qm/Mm-Driven Maturation of Antibody Combining Sites. Sci.Adv., 2, 2016
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