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6BIC
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2.25 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic inhibitor
Descriptor: (phenylmethyl) ~{N}-[(9~{S},12~{S},15~{S})-9-(hydroxymethyl)-12-(2-methylpropyl)-6,11,14-tris(oxidanylidene)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate, 3C-like protease
Authors:Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Weerawarna, P.M, Rathnayake, A.D, Kim, Y, Chang, K.O, Groutas, W.C.
Deposit date:2017-11-01
Release date:2018-11-07
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Putative structural rearrangements associated with the interaction of macrocyclic inhibitors with norovirus 3CL protease.
Proteins, 87, 2019
6BIB
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1.95 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic inhibitor
Descriptor: 3C-like protease, benzyl [(9S,12S,15S)-12-(cyclohexylmethyl)-9-(hydroxymethyl)-6,11,14-trioxo-1,5,10,13,18,19-hexaazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate
Authors:Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Weerawarna, P.M, Rathnayake, A.D, Kim, Y, Chang, K.O, Groutas, W.C.
Deposit date:2017-11-01
Release date:2018-11-07
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Putative structural rearrangements associated with the interaction of macrocyclic inhibitors with norovirus 3CL protease.
Proteins, 87, 2019
6BJ5
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Structure of the Clinically used Myxomaviral Serine Protease Inhibitor 1 (SERP-1)
Descriptor: 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Mahon, B.P, Lomelino, C.L, McKenna, R.
Deposit date:2017-11-05
Release date:2018-11-07
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure of the Clinically used Myxomaviral Serine Protease Inhibitor 1 (SERP-1)
To Be Published
5ZM6
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BU of 5zm6 by Molmil
Crystal structure of ORP1-ORD in complex with PI(4,5)P2
Descriptor: ACETATE ION, Oxysterol-binding protein-related protein 1, [(2~{S})-1-octadecanoyloxy-3-[oxidanyl-[(1~{R},2~{R},3~{S},4~{S},5~{S},6~{S})-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] icosa-5,8,11,14-tetraenoate
Authors:Dong, J, Wang, J, Luo, Z, Wu, J.W.
Deposit date:2018-04-01
Release date:2019-02-27
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Allosteric enhancement of ORP1-mediated cholesterol transport by PI(4,5)P2/PI(3,4)P2.
Nat Commun, 10, 2019
5Z97
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BU of 5z97 by Molmil
Crystal structure of a lactonase double mutant in complex with ligand N
Descriptor: (3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione, Lactonase for protein, SULFATE ION
Authors:Zheng, Y.Y, Liu, W.D, Chen, C.C, Guo, R.T.
Deposit date:2018-02-02
Release date:2018-05-02
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Crystal Structure of a Mycoestrogen-Detoxifying Lactonase from Rhinocladiella mackenziei: Molecular Insight into ZHD Substrate Selectivity
Acs Catalysis, 8, 2018
2QKY
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complex structure of dipeptidyl peptidase IV and a oxadiazolyl ketone
Descriptor: 2-[(2-{(2S,4S)-2-[(R)-(5-tert-butyl-1,3,4-oxadiazol-2-yl)(hydroxy)methyl]-4-fluoropyrrolidin-1-yl}-2-oxoethyl)amino]-2-methylpropan-1-ol, Dipeptidyl peptidase 4 (EC 3.4.14.5) (Dipeptidyl peptidase IV) (DPP IV) (T-cell activation antigen CD26) (TP103) (Adenosine deaminase complexing protein 2) (ADABP) (Dipeptidyl peptidase 4 soluble form) (Dipeptidyl peptidase IV soluble form)
Authors:Kim, K.-H, Hong, S.Y, Koo, K.D, Lee, C.-S, Kim, G.T, Han, H.O.
Deposit date:2007-07-12
Release date:2008-07-15
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Synthesis, SAR, and X-ray structure of novel potent DPPIV inhibitors: oxadiazolyl ketones.
Bioorg.Med.Chem.Lett., 17, 2007
6C2N
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Crystal structure of HCV NS3/4A double mutant variant Y56H/D168A in complex with danoprevir
Descriptor: (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8 ,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoro-2H-isoindole-2-carboxylate, NS4A COFACTOR-NS3 PROTEIN CHIMERA, SULFATE ION, ...
Authors:Matthew, A.N, Schiffer, C.A.
Deposit date:2018-01-08
Release date:2019-01-16
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.802 Å)
Cite:Clinical signature variant of HCV NS3/4A protease uses a novel mechanism to confer resistance
To Be Published
6C2M
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Crystal structure of HCV NS3/4A protease variant Y56H in complex with MK-5172
Descriptor: (1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-di oxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadec ino[11,12-b]quinoxaline-8-carboxamide, NS3 protease, SULFATE ION, ...
Authors:Matthew, A.N, Schiffer, C.A.
Deposit date:2018-01-08
Release date:2019-01-16
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.859 Å)
Cite:Clinical signature variant of HCV NS3/4A protease uses a novel mechanism to confer resistance
To Be Published
6C7S
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BU of 6c7s by Molmil
Structure of Rifampicin Monooxygenase with Product Bound
Descriptor: (1E,3S,4R,5S,6R,7R,8R,9S,10S,11E,13E)-15-amino-1-{[(2S)-5,7-dihydroxy-2,4-dimethyl-8-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-1,6,9-trioxo-1,2,6,9-tetrahydronaphtho[2,1-b]furan-2-yl]oxy}-7,9-dihydroxy-3-methoxy-4,6,8,10,14-pentamethyl-15-oxopentadeca-1,11,13-trien-5-yl acetate, 1,2-ETHANEDIOL, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Liu, L.-K, Tanner, J.J.
Deposit date:2018-01-23
Release date:2018-04-18
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural Evidence for Rifampicin Monooxygenase Inactivating Rifampicin by Cleaving Its Ansa-Bridge.
Biochemistry, 57, 2018
7L2H
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Cryo-EM structure of unliganded full-length TRPV1 at neutral pH
Descriptor: (10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl tridecanoate, (2S)-1-(butanoyloxy)-3-{[(R)-hydroxy{[(1r,2R,3S,4S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propan-2-yl tridecanoate, SODIUM ION, ...
Authors:Zhang, K, Julius, D, Cheng, Y.
Deposit date:2020-12-17
Release date:2021-09-22
Last modified:2021-10-13
Method:ELECTRON MICROSCOPY (2.63 Å)
Cite:Structural snapshots of TRPV1 reveal mechanism of polymodal functionality.
Cell, 184, 2021
7L2W
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BU of 7l2w by Molmil
cryo-EM structure of RTX-bound minimal TRPV1 with NMDG at state a
Descriptor: (10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl hexadecanoate, SODIUM ION, Transient receptor potential cation channel subfamily V member 1, ...
Authors:Zhang, K, Julius, D, Cheng, Y.
Deposit date:2020-12-17
Release date:2021-09-22
Last modified:2024-05-29
Method:ELECTRON MICROSCOPY (3.16 Å)
Cite:Structural snapshots of TRPV1 reveal mechanism of polymodal functionality.
Cell, 184, 2021
7L2S
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BU of 7l2s by Molmil
cryo-EM structure of DkTx-bound minimal TRPV1 at the pre-bound state
Descriptor: (10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl hexadecanoate, (2S)-1-(butanoyloxy)-3-{[(R)-hydroxy{[(1r,2R,3S,4S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propan-2-yl tridecanoate, SODIUM ION, ...
Authors:Zhang, K, Julius, D, Cheng, Y.
Deposit date:2020-12-17
Release date:2021-09-22
Last modified:2024-05-29
Method:ELECTRON MICROSCOPY (2.71 Å)
Cite:Structural snapshots of TRPV1 reveal mechanism of polymodal functionality.
Cell, 184, 2021
7L2P
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BU of 7l2p by Molmil
cryo-EM structure of unliganded minimal TRPV1
Descriptor: (10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl hexadecanoate, (2S)-1-(butanoyloxy)-3-{[(R)-hydroxy{[(1r,2R,3S,4S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propan-2-yl tridecanoate, SODIUM ION, ...
Authors:Zhang, K, Julius, D, Cheng, Y.
Deposit date:2020-12-17
Release date:2021-09-22
Last modified:2021-10-13
Method:ELECTRON MICROSCOPY (2.6 Å)
Cite:Structural snapshots of TRPV1 reveal mechanism of polymodal functionality.
Cell, 184, 2021
7L2X
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BU of 7l2x by Molmil
cryo-EM structure of RTX-bound minimal TRPV1 with NMDG at state c
Descriptor: (10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl hexadecanoate, 1-deoxy-1-(methylamino)-D-allitol, Transient receptor potential cation channel subfamily V member 1, ...
Authors:Zhang, K, Julius, D, Cheng, Y.
Deposit date:2020-12-17
Release date:2021-09-22
Last modified:2024-05-29
Method:ELECTRON MICROSCOPY (3.26 Å)
Cite:Structural snapshots of TRPV1 reveal mechanism of polymodal functionality.
Cell, 184, 2021
5ZM8
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BU of 5zm8 by Molmil
Crystal structure of ORP2-ORD in complex with PI(4,5)P2
Descriptor: Oxysterol-binding protein-related protein 2, [(2~{S})-1-octadecanoyloxy-3-[oxidanyl-[(1~{R},2~{R},3~{S},4~{S},5~{S},6~{S})-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] icosa-5,8,11,14-tetraenoate
Authors:Wang, H, Dong, J.Q, Wang, J, Wu, J.W.
Deposit date:2018-04-01
Release date:2019-01-02
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:ORP2 Delivers Cholesterol to the Plasma Membrane in Exchange for Phosphatidylinositol 4, 5-Bisphosphate (PI(4,5)P2).
Mol. Cell, 73, 2019
7KW1
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BU of 7kw1 by Molmil
Structure of hSTING in complex with novel carbocyclic pyrimidine CDN-3
Descriptor: (2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)oxy]-2,10-disulfanyldecahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione, Stimulator of interferon genes protein
Authors:Skene, R.
Deposit date:2020-11-29
Release date:2021-06-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Identification of Novel Carbocyclic Pyrimidine Cyclic Dinucleotide STING Agonists for Antitumor Immunotherapy Using Systemic Intravenous Route.
J.Med.Chem., 64, 2021
7KVX
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BU of 7kvx by Molmil
Structure of hSTING in complex with novel carbocyclic pyrimidine CDN 1
Descriptor: (2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)amino]-2,10-disulfanyldecahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione, Stimulator of interferon genes protein
Authors:Skene, R.
Deposit date:2020-11-29
Release date:2021-06-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Identification of Novel Carbocyclic Pyrimidine Cyclic Dinucleotide STING Agonists for Antitumor Immunotherapy Using Systemic Intravenous Route.
J.Med.Chem., 64, 2021
7KPT
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Crystal structure of CtdE in complex with FAD and substrate 4
Descriptor: (6aR,7aS,11S,13aS)-6,6,11-trimethyl-4-(3-methylbut-2-en-1-yl)-6,6a,7,8,9,10,11,14-octahydro-5H,13H-13a,7a-(epiminomethano)quinolizino[2,3-b]carbazol-16-one, 1,2-ETHANEDIOL, CHLORIDE ION, ...
Authors:Zhao, B, Hu, L.
Deposit date:2020-11-12
Release date:2021-06-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Structural basis of the stereoselective formation of the spirooxindole ring in the biosynthesis of citrinadins.
Nat Commun, 12, 2021
6CO9
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BU of 6co9 by Molmil
Crystal structure of Rhodococcus jostii RHA1 IpdAB COCHEA-COA complex
Descriptor: Probable CoA-transferase alpha subunit, Probable CoA-transferase beta subunit, S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (5R,10R)-7-hydroxy-10-methyl-2-oxo-1-oxaspiro[4.5]dec-6-ene-6-carbothioate (non-preferred name), ...
Authors:Crowe, A.M, Workman, S.D, Watanabe, N, Worrall, L.J, Strynadka, N.C.J, Eltis, L.D.
Deposit date:2018-03-12
Release date:2018-03-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.602 Å)
Cite:IpdAB, a virulence factor inMycobacterium tuberculosis, is a cholesterol ring-cleaving hydrolase.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6COJ
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Crystal structure of Rhodococcus jostii RHA1 IpdAB E105A COCHEA-COA complex
Descriptor: Probable CoA-transferase alpha subunit, Probable CoA-transferase beta subunit, S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (5R,10R)-7-hydroxy-10-methyl-2-oxo-1-oxaspiro[4.5]dec-6-ene-6-carbothioate (non-preferred name), ...
Authors:Crowe, A.M, Workman, S.D, Watanabe, N, Worrall, L.J, Strynadka, N.C.J, Eltis, L.D.
Deposit date:2018-03-12
Release date:2018-03-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:IpdAB, a virulence factor inMycobacterium tuberculosis, is a cholesterol ring-cleaving hydrolase.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
7KVZ
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BU of 7kvz by Molmil
Structure of hSTING in complex with novel carbocyclic pyrimidine CDN-2
Descriptor: (2R,5R,7R,8R,10S,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2,10,16-trihydroxy-14-[(pyrimidin-4-yl)oxy]decahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione, Stimulator of interferon genes protein
Authors:Skene, R.J.
Deposit date:2020-11-29
Release date:2022-02-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Identification of Novel Carbocyclic Pyrimidine Cyclic Dinucleotide STING Agonists for Antitumor Immunotherapy Using Systemic Intravenous Route.
J.Med.Chem., 64, 2021
3RUK
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BU of 3ruk by Molmil
Human Cytochrome P450 CYP17A1 in complex with Abiraterone
Descriptor: Abiraterone, PROTOPORPHYRIN IX CONTAINING FE, Steroid 17-alpha-hydroxylase/17,20 lyase
Authors:DeVore, N.M, Scott, E.E.
Deposit date:2011-05-05
Release date:2012-01-25
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structures of cytochrome P450 17A1 with prostate cancer drugs abiraterone and TOK-001.
Nature, 482, 2012
5SB8
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Tubulin-maytansinoid-3-complex
Descriptor: (1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-6-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21-hexaene-8,23-dione, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ...
Authors:Marzullo, P, Boiarska, Z, Perez-Pena, H, Abel, A.-C, Alvarez-Bernad, B, Lucena-Agell, D, Vasile, F, Sironi, M, Steinmetz, M.O, Prota, A.E, Diaz, J.F, Pieraccini, S, Passarella, D.
Deposit date:2021-07-20
Release date:2021-12-08
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Maytansinol Derivatives: Side Reactions as a Chance for New Tubulin Binders.
Chemistry, 28, 2022
5SBD
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Tubulin-maytansinoid-5b-complex
Descriptor: (1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21(25)-hexaen-6-yl acetate, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ...
Authors:Marzullo, P, Boiarska, Z, Perez-Pena, H, Abel, A.-C, Alvarez-Bernad, B, Lucena-Agell, D, Vasile, F, Sironi, M, Steinmetz, M.O, Prota, A.E, Diaz, J.F, Pieraccini, S, Passarella, D.
Deposit date:2021-07-20
Release date:2021-12-08
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Maytansinol Derivatives: Side Reactions as a Chance for New Tubulin Binders.
Chemistry, 28, 2022
5SBA
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Tubulin-maytansinoid-4b-complex
Descriptor: (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl acetate, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ...
Authors:Marzullo, P, Boiarska, Z, Perez-Pena, H, Abel, A.-C, Alvarez-Bernad, B, Lucena-Agell, D, Vasile, F, Sironi, M, Steinmetz, M.O, Prota, A.E, Diaz, J.F, Pieraccini, S, Passarella, D.
Deposit date:2021-07-20
Release date:2021-12-08
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Maytansinol Derivatives: Side Reactions as a Chance for New Tubulin Binders.
Chemistry, 28, 2022

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