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New PDB entries with X-ray structure factor data
10LP
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BU of 10lp by Molmil
Crystal structure of mouse CD38 with compound 9
Descriptor: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[13-(1-cyclopropylsulfonylpyrazol-4-yl)-9-oxa-4$l^{4},6,12,14-tetrazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),2,4,10,12-pentaen-4-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Authors:Brosey, C.A, Bigelow, L, Chapman, A, Afanador, G, Hodges, T.R.
Deposit date:2026-01-27
Release date:2026-10-07
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Design and Exploration of a Tricyclic Series of CNS-Penetrant CD38 Small Molecule Inhibitors
Acs Med.Chem.Lett., 2026
10OT
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BU of 10ot by Molmil
Crystal structure of mouse CD38 in complex with compound 6
Descriptor: ACETATE ION, ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[3-[4-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-2-yl]imidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Authors:Jain, R, Bigelow, L.
Deposit date:2026-01-29
Release date:2026-10-07
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Design and Exploration of a Tricyclic Series of CNS-Penetrant CD38 Small Molecule Inhibitors
Acs Med.Chem.Lett., 2026
11ES
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BU of 11es by Molmil
Structure of GDP-bound KRAS-G12C/H95Q, a Switch-II Pocket Inhibitor Resistance Mutant
Descriptor: GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, MAGNESIUM ION
Authors:Whitley, M.J, Simanshu, D.K.
Deposit date:2026-02-19
Release date:2026-10-07
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Structural mechanisms underlying resistance to Switch-II pocket inhibitors in KRAS
Nat Commun, 2026
11FB
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BU of 11fb by Molmil
Structure of GDP-bound KRAS-G12C/Y96C, a Switch-II Pocket Inhibitor Resistance Mutant
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Whitley, M.J, Simanshu, D.K.
Deposit date:2026-02-20
Release date:2026-10-07
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural mechanisms underlying resistance to Switch-II pocket inhibitors in KRAS
Nat Commun, 2026
11FL
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BU of 11fl by Molmil
Structure of GDP-bound KRAS-G12C/Y96D, a Switch-II Pocket Inhibitor Resistance Mutant
Descriptor: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE
Authors:Whitley, M.J, Simanshu, D.K.
Deposit date:2026-02-20
Release date:2026-10-07
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural mechanisms underlying resistance to Switch-II pocket inhibitors in KRAS
Nat Commun, 2026
11FT
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BU of 11ft by Molmil
Structure of GDP-bound KRAS-G12C/Q99L, a Switch-II Pocket Inhibitor Resistance Mutant
Descriptor: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION
Authors:Whitley, M.J, Simanshu, D.K.
Deposit date:2026-02-21
Release date:2026-10-07
Method:X-RAY DIFFRACTION (1.16 Å)
Cite:Structural mechanisms underlying resistance to Switch-II pocket inhibitors in KRAS
Nat Commun, 2026
11FU
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BU of 11fu by Molmil
Structure of GDP-bound KRAS-G12C/R68S, a Switch-II Pocket Inhibitor Resistance Mutant
Descriptor: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION
Authors:Whitley, M.J, Simanshu, D.K.
Deposit date:2026-02-21
Release date:2026-10-07
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structural mechanisms underlying resistance to Switch-II pocket inhibitors in KRAS
Nat Commun, 2026
11GH
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BU of 11gh by Molmil
Structure of GMPPNP-bound KRAS-G12C/Y96D, a Switch-II Pocket Inhibitor Resistance Mutant, in Complex with the RAF1 RBD-CRD
Descriptor: GTPase KRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ...
Authors:Whitley, M.J, Simanshu, D.K.
Deposit date:2026-02-22
Release date:2026-10-07
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural mechanisms underlying resistance to Switch-II pocket inhibitors in KRAS
Nat Commun, 2026
11RI
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BU of 11ri by Molmil
D189A thrombin inhibited with D-Phe-Pro-Gln-Chloromethylketone
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(2S,3S)-6-amino-1-chloro-2-hydroxy-6-oxohexan-3-yl]-L-prolinamide, SODIUM ION, ...
Authors:Friet, T, Mohammed, B.M, Sukumar, N, Di Cera, E.
Deposit date:2026-03-10
Release date:2026-10-07
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Structural analysis of the primary specificity of thrombin.
J.Thromb.Haemost., 2026
11RJ
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BU of 11rj by Molmil
D189A thrombin inhibited with D-Phe-Pro-Arg-Chloromethylketone
Descriptor: D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, SODIUM ION, Thrombin heavy chain, ...
Authors:Friet, T, Mohammed, B.M, Sukumar, N, Di Cera, E.
Deposit date:2026-03-10
Release date:2026-10-07
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural analysis of the primary specificity of thrombin.
J.Thromb.Haemost., 2026
11RK
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BU of 11rk by Molmil
D189A thrombin inhibited with D-Phe-Pro-Phe-Chloromethylketone
Descriptor: D-phenylalanyl-N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide, SODIUM ION, Thrombin heavy chain, ...
Authors:Friet, T, Mohammed, B.M, Sukumar, N, Di Cera, E.
Deposit date:2026-03-10
Release date:2026-10-07
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Structural analysis of the primary specificity of thrombin.
J.Thromb.Haemost., 2026
11VG
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BU of 11vg by Molmil
D189F thrombin inhibited with D-Phe-Pro-Gln-Chloromethylketone
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(2S,3S)-6-amino-1-chloro-2-hydroxy-6-oxohexan-3-yl]-L-prolinamide, Thrombin heavy chain, ...
Authors:Friet, T, Mohammed, B.M, Sukumar, N, Di Cera, E.
Deposit date:2026-03-13
Release date:2026-10-07
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Structural analysis of the primary specificity of thrombin.
J.Thromb.Haemost., 2026
11VJ
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BU of 11vj by Molmil
Effector BcTde1 in complex with BcTdi1 mutant P151G
Descriptor: Tde1, Tdi1
Authors:Bosch, D.E.
Deposit date:2026-03-13
Release date:2026-10-07
Method:X-RAY DIFFRACTION (2.47 Å)
Cite:Secreted nuclease effector neutralization by active site mimicry in Bacillota.
Mbio, 17, 2026
11XW
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BU of 11xw by Molmil
D189F thrombin inhibited with D-Phe-Pro-Arg-Chloromethylketone
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, ...
Authors:Friet, T, Mohammed, B.M, Sukumar, N, Di Cera, E.
Deposit date:2026-03-17
Release date:2026-10-07
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Structural analysis of the primary specificity of thrombin.
J.Thromb.Haemost., 2026
11YH
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BU of 11yh by Molmil
D189F thrombin inhibited with D-Phe-Pro-Phe-Chloromethylketone
Descriptor: D-phenylalanyl-N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide, Thrombin heavy chain, Thrombin light chain
Authors:Friet, T, Mohammed, B.M, Korolev, S, Di Cera, E.
Deposit date:2026-03-18
Release date:2026-10-07
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural analysis of the primary specificity of thrombin.
J.Thromb.Haemost., 2026
12CW
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BU of 12cw by Molmil
D189K thrombin inhibited with D-Phe-Pro-Arg-Chloromethylketone
Descriptor: D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, Thrombin heavy chain, Thrombin light chain
Authors:Friet, T, Mohammed, B.M, Sukumar, N, Di Cera, E.
Deposit date:2026-03-27
Release date:2026-10-07
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural analysis of the primary specificity of thrombin.
J.Thromb.Haemost., 2026
12CX
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BU of 12cx by Molmil
D189K thrombin inhibited with D-Phe-Pro-Phe-Chloromethylketone
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide, Thrombin heavy chain, ...
Authors:Friet, T, Mohammed, B.M, Sukumar, N, Di Cera, E.
Deposit date:2026-03-27
Release date:2026-10-07
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Structural analysis of the primary specificity of thrombin.
J.Thromb.Haemost., 2026
12CY
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BU of 12cy by Molmil
D189K thrombin inhibited with D-Phe-Pro-Gln-Chloromethylketone
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(2S,3S)-6-amino-1-chloro-2-hydroxy-6-oxohexan-3-yl]-L-prolinamide, Thrombin heavy chain, ...
Authors:Friet, T, Mohammed, B.M, Korolev, S, Di Cera, E.
Deposit date:2026-03-27
Release date:2026-10-07
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structural analysis of the primary specificity of thrombin.
J.Thromb.Haemost., 2026
12EV
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BU of 12ev by Molmil
Horse liver alcohol dehydrogenase H51E in complex with NADH and N-cylcohexyl formamide
Descriptor: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Alcohol dehydrogenase E chain, CYCLOHEXYLFORMAMIDE, ...
Authors:Mukherjee, S, Mathews, I.I, Boxer, S.G.
Deposit date:2026-03-31
Release date:2026-10-07
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Electrostatic Atlas of an Enzyme Active Site
To Be Published
12EW
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BU of 12ew by Molmil
Horse liver alcohol dehydrogenase S48T T178S in complex with NADH and N-cylcohexyl formamide
Descriptor: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Alcohol dehydrogenase E chain, CYCLOHEXYLFORMAMIDE, ...
Authors:Mukherjee, S, Mathews, I.I, Boxer, S.G.
Deposit date:2026-03-31
Release date:2026-10-07
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Electrostatic Atlas of an Enzyme Active Site
To Be Published
12IT
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BU of 12it by Molmil
Thrombin inhibited with D-Phe-Pro-Gln-Chloromethylketone
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(2S,3S)-6-amino-1-chloro-2-hydroxy-6-oxohexan-3-yl]-L-prolinamide, SODIUM ION, ...
Authors:Friet, T, Mohammed, B.M, Sukumar, N, Di Cera, E.
Deposit date:2026-04-07
Release date:2026-10-07
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Structural analysis of the primary specificity of thrombin.
J.Thromb.Haemost., 2026
13FC
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BU of 13fc by Molmil
Polar Interface Homodimer - S3G
Descriptor: CADMIUM ION, DI(HYDROXYETHYL)ETHER, S3G, ...
Authors:Harvey, B.T, Kuhlman, B.
Deposit date:2026-05-04
Release date:2026-10-07
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Deep learning-based design of buried hydrogen bond networks with HBDesigner
To Be Published
21KE
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BU of 21ke by Molmil
E coli CNF1 D5 domain in complex with BCAM
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Basal cell adhesion molecule, Cytotoxic necrotizing factor 1
Authors:Zhou, C, Zheng, Y.
Deposit date:2025-12-16
Release date:2026-10-07
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:E coli CNF1
To Be Published
21TH
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BU of 21th by Molmil
Enterovirus 71 Polymerase (S417G mutant) Elongation Complex with Remdesivir Nucleotides at Product Strand Positions -2 and -4 (C1S1 form)
Descriptor: Enterovirus 71 polymerase, RNA (34-MER), RNA (5'-R(*UP*GP*UP*UP*CP*GP*AP*CP*GP*AP*G)-D(*R)-R(P*G)-D(*R)-R(P*G)-3'), ...
Authors:Li, R, Gong, P.
Deposit date:2025-12-23
Release date:2026-10-07
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Highly effective viral RdRP translocation hindrance by the remdesivir nucleotide
Nucleic Acids Res., 2026
21TI
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BU of 21ti by Molmil
Enterovirus 71 Polymerase (S417G mutant) Elongation Complex with Remdesivir Nucleotides at Product Strand Positions -3 and -5 (C2S4 form)
Descriptor: Enterovirus 71 polymerase, MANGANESE (II) ION, PYROPHOSPHATE 2-, ...
Authors:Li, R, Gong, P.
Deposit date:2025-12-23
Release date:2026-10-07
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Highly effective viral RdRP translocation hindrance by the remdesivir nucleotide
Nucleic Acids Res., 2026

260626

PDB entries from 2026-10-07

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