Small Molecule Entries

Molecules of biological interest that do not fit the wwPDB's criteria. Data includes atomic coordinates, constraints, and other NMR data.

Entry IDTitle
15443 Structural Study of Ac-Phe-[Orn-Pro-dCha-Trp-Arg], a Potent C5a Receptor Antagonist, by NMR
16041 FLNCCPGCCMEP_ReAsH_motif
20001 A novel lectin-like peptide from Odorrana grahami
20002 Solution structure of RgIA
20003 NMR Structure of Leucine-Enkephalin in Water
20004 NMR Solution Structure of Leucine-Enkephlain in DMPC+CHAPS (1:4) bicelles in 90% H2O/10% D2O of pH 6.6 at 298K
20005 NMR Solution Structure of Leucine-Enkephlain in DMPC+CHAPS (1:4) bicelles in 90% H2O/10% D2O of pH 6.6 at 298K
20007 Solution structure of conopressin-T
20008 Solution structure of L7P Conopressin-T
20009 NMR STRUCTURE OF THE MUTANT OF CHIGNOLIN, CLN025
20010 Superimposed fifteen structures of 17-residue peptide corresponding to the segment within ice nucleation protein of X. campestris pv. campestris
20011 NMR STRUCTURE OF THE MUTANT OF CHIGNOLIN, CLN025
20012 Tertiary structure and lipid interactions of short recombinant antimicrobial peptide
20013 Tertiary structure and lipid interactions of short recombinant antimicrobial peptide
20014 STRUCTURE OF ANTIBACTERIAL PEPTIDE CAPISTRUIN: A 19-RESIDUE LARIAT PROTOKNOT WITH A THREADED 9-MEMBER SIDECHAIN TO-BACKBONE RING
20015 NMR structure of a V3 (SF2 isolate) peptide
20016 NMR structure of Temporin-SHa in micellar SDS
20017 NMR structure of Temporin-SHb in micellar SDS
20018 NMR structure of Temporin-SHc in micellar SDS
20019 NMR structure of a V3 (MN isolate) peptide
20020 NMR structure of a V3 (LAI isolate) peptide
20022 1H Chemical Shift Assignments for metastin analog, s5a
20023 Structure, dynamics and selectivity of the sodium channel blocker mu-conotoxin SIIIA
20024 NMR solution structure of mu-conotoxin TIIIA
20025 NMR solution structure of mu-conotoxin SIIIA
20026 Mutagenesis and nuclear magnetic resonance analyses of the fusion peptide of Helicoverpa armigera single nucleocapsid nucleopolyhedrovirus F protein
20027 Brome Mosaic Virus protein 1a Helix A bound to SDS micelle
20028 Structures of 1-15 peptide fragment of Statherin
20029 13C and 1H atom assignments and structure for Apelin 17 (Human form) at 35C
20030 13C, 1H chemical shifts and structure of apelin 17(human form, major conformation) at 5C
20031 13C, 1H chemical shifts and structure of Apelin 17 (Human form, minor conformation at 5C)
20032 Solution structure of Gelatinase Biosynthesis-Activating Pheromone (GBAP), a 11-residue peptide lactone, from the Gram-positive bacterium Enterococcus faecalis
20033 Solution structure of dicarba-ImI: an alpha-conotoxin with a non-reducible cystine analogue
20034 Solution NMR Structure of 4F Associated With DMPC Disc
20036 Cyclic Pseudotetrapeptide L-Phe-L-Trp-L-Lys-L-Thr
20037 Cyclic Pseudotetrapeptide D-Phe-L-Trp-L-Lys-L-Thr
20038 Cyclic Pseudotetrapeptide L-Phe-D-Trp-L-Lys-L-Thr
20039 Cyclic Pseudotetrapeptide L-Phe-L-Trp-D-Lys-L-Thr
20040 Cyclic Pseudotetrapeptide D-Phe-D-Trp-D-Lys-L-Thr
20041 Cyclic Pseudotetrapeptide L-Phe-D-Trp-D-Lys-L-Thr
20042 Cyclic Pseudotetrapeptide L-Phe-L-Trp-D-Lys-D-Thr
20043 Cyclic Pseudotetrapeptide L-Phe-D-Trp-L-Lys-D-Thr
20044 NMR structure of the Interleukin-8 C-terminal domain in solution with SDS micelles
20045 SOLUTION NMR STRUCTURE OF HUMAN IAPP-1-19
20046 SOLUTION NMR STRUCTURE OF RAT IAPP-1-19
20047 INTERACTION OF THE DENGUE VIRUS FUSION PEPTIDE WITH MEMBRANES ASSESSED BY NMR: THE ESSENTIAL ROLE OF THE ENVELOPE PROTEIN TRP101 FOR MEMBRANE FUSION
20048 NMR solution structure of an analgesic Mu-contoxin KIIIA
20049 NMR solution structure of Mu-KIIIA[C1A,C9A]
20050 NMR STRUCTURE OF DPAKKR, A CYCLIC PENTAPEPTIDE MIMIC OF BDNF
20051 Biological and structural study of Obestatin and its analogues Structural importance of Obestatin and its biology
20052 Solution NMR Structure of Insulin A-chain peptide
20053 Solution NMR structure of Insulin A-chain variant peptide
20054 Tetramer of KIA7W peptide
20055 Tetramer of KIA7H peptide
20056 LSEAL penta-peptide Calpain inhibitor
20057 NMR structure of designed peptide, YI12WF in the presence of Lipopolysaccharide
20058 Solution structure of designed peptide, YI12WW in the presence of Lipopolysaccharide
20059 Solution structure of designed peptide, YI12WY in the presence of LPS bilayer
20060 Solution structure of designed peptide, YI12FF in the presence of LPS bilayer
20061 Solution structure of designed peptide GG8WF in the presence of LPS bilayer
20062 3D NMR models of MBP83-99 peptide in DMSO
20063 NMR STRUCTURE OF A MODEL PEPTIDE BOUND TO GROEL
20064 Design, Synthesis, Biological Evaluation, and Structural Characterization of Potent Histone Deacetylase Inhibitors Based on Cyclic alpha/beta-tetrapeptide architectures
20065 Design, Synthesis, Biological Evaluation, and Structural Characterization of Potent Histone Deacetylase Inhibitors Based on Cyclic alpha/beta-tetrapeptide architectures
20066 Design, Synthesis, Biological Evaluation, and Structural Characterization of Potent Histone Deacetylase Inhibitors Based on Cyclic alpha/beta-tetrapeptide architectures
20067 Design, Synthesis, Biological Evaluation, and Structural Characterization of Potent Histone Deacetylase Inhibitors Based on Cyclic alpha/beta-tetrapeptide architectures
20068 Design, Synthesis, Biological Evaluation, and Structural Characterization of Potent Histone Deacetylase Inhibitors Based on Cyclic alpha/beta-tetrapeptide architectures
20069 Design, Synthesis, Biological Evaluation, and Structural Characterization of Potent Histone Deacetylase Inhibitors Based on Cyclic alpha/beta-tetrapeptide architectures
20070 Design, Synthesis, Biological Evaluation, and Structural Characterization of Potent Histone Deacetylase Inhibitors Based on Cyclic alpha/beta-tetrapeptide architectures
20071 Probing the Bioactive Conformation of an Archetypal Natural Product HDAC Inhibitor Using Conformationally Homogeneous Triazole-Modified Cyclic Tetrapeptides
20072 Probing the Bioactive Conformation of an Archetypal Natural Product HDAC Inhibitor Using Conformationally Homogeneous Triazole-Modified Cyclic Tetrapeptides
20073 Probing the Bioactive Conformation of an Archetypal Natural Product HDAC Inhibitor Using Conformationally Homogeneous Triazole-Modified Cyclic Tetrapeptides
20074 Protein Fibril
20075 Solution structure of the N(1-21)MeuTXK-beta in presence of TFE
20076 NMR Solution Structure of a TC5b_D9E miniprotein
20078 Solution Structure of Antimicrobial Peptide Hedistin
20079 NMR solution structure of the loopregion Tyr67 - Leu77 of visual arrestin in complex with lightactivated rhodopsin
20080 Structure and interactions in membranes of human and bovine Catestatin by solution and solid-state NMR spectroscopy
20081 solution structures of bradykinin - penta-O-galloyl-D-glucopyranose complexe
20082 Apelin17 bound to SDS micelles
20084 DIRHODIUM PEPTIDE COMPLEX
20085 Solution structure of SFT-L1
20086 Helical Agonist of Nociceptin (NOP) Receptor
20087 Novel Helix-Constrained Nociceptin Derivatives Are Potent Agonists and Antagonists of ERK Phosphorylation and Thermal Analgesia in Mice
20088 Novel Helix-Constrained Nociceptin Derivatives Are Potent Agonists and Antagonists of ERK Phosphorylation and Thermal Analgesia in Mice
20089 Novel Helix-Constrained Nociceptin Derivatives Are Potent Agonists and Antagonists of ERK Phosphorylation and Thermal Analgesia in Mice
20090 KAAAD, single alpha helix turn
20091 RSV_1nal
20092 To be advised
20093 REV_HIV peptides
20094 Effects of Peptoid Residue Substitutions on Structural Flexibility and Bacterial-Cell Selectivity of Piscidin 1
20095 Effects of Peptoid Residue Substitutions on Structural Flexibility and Bacterial-Cell Selectivity of Piscidin 1
20098 Effects of Peptoid Residue Substitutions on Structural Flexibility and Bacterial-Cell Selectivity of Piscidin 1
20101 Lipid-induced Conformation of Substance P
20102 C-Terminal helix of the SERCA2b Ca2+ pump (ATP2A2B)
20103 Structural studies of antimicrobial peptide XT-7 and its Lysine4 analogue
20104 structural studies of antimicrobial peptide XT-7 and its Lysine mutated peptide
20105 BI-32169
20107 NMR structure of conotoxin ImI analogue
20108 Conformational Flexibility of SecA IRA1 Loop Region
20109 CHARACTERIZATION OF THE LIGAND-FREE CONSTITUTIVE ACTIVITY OF THE THROMBOXANE A2 RECEPTOR BY THE INTEGRATED APPROACHES OF NMR SPECTROSCOPY AND A RECOMBINANT RECEPTOR
20110 Solution structure of PV1-VPgpU
20111 Conformational Flexibility of SecA IRA1 Loop Region
20112 CHARACTERIZATION OF THE LIGAND-FREE CONSTITUTIVE ACTIVITY OF THE THROMBOXANE A2 RECEPTOR BY THE INTEGRATED APPROACHES OF NMR SPECTROSCOPY AND A RECOMBINANT RECEPTOR
20113 1H, 13C assignments and NMR structure of temporin-SHf
20114 alpha-conotoxin FI
20115 Substance P 40 structures in water pH 5.5 298 K NMR DATA & STRUCTURES
20116 Substance P in DMPC:CHAPS q=0.25 bicelles
20117 Substance P 40 structures in water pH 5.5 298 K NMR DATA & STRUCTURES
20118 A 15-residue peptide corresponding to the C-terminal domain of the Gq protein alpha subunit (Gaq-Ct peptide) was synthesized and characterized using NMR spectroscopic studies.
20119 Assembling NMR structures for the intracellular loops of the human thromboxane A2 receptor: Implication of the G protein-coupling pocket
20121 Tubulysin conformation bound to tubulin
20122 Solution structure of CCAP-vil with one disulfide bond from Conus villepinii
20123 NS4A(1-22)
20124 Structure and lipid interactions of an anti-atherogenic Apolipoprotein J peptide using solution NMR
20125 DPC micelle bound VK22
20126 Alpha-conotoxin Vc1.2
20127 Nociceptin Agonist
20128 solution structure of conotoxin qc16a
21000 Lasso peptide based integrin inhibitor: Microcin J25 variant with RGD substitution of Gly12-Ile13-Gly14
21001 NMR solution of a tridimensional peptidic structure in bilayer lipids: Example with neurotensin in Small Unilamellar Vesicle environment
21002 Solution NMR structure of TZ2C-BG
21006 alpha-conotoxin ImI cystathionine 2-4
21007 alpha-conotoxin ImI cystathionine 1-3
21008 LPS bound structure of Temporin-1Tl
21009 The Binding Mechanism of a Peptidylic Cyclic Serine Protease Inhibitor - upain-1
21010 The Binding Mechanism of a Peptidylic Cyclic Serine Protease Inhibitor - extended upain
21011 LPS bound structure of Cysteine deleted TachyplesinI
21013 DPC micelle bound RI23
21014 solution structure of conotoxin lt14a
21015 solution structure of conotoxin pu14a
21018 Compstatin 10
21019 NMR structure, localization and vesicle fusion of Chikungunya Virus Fusion Peptide
21022 MDCSGCSRPG cyclic + copper(I) from acidic
21023 MDCSGCSRPG head-to-tail cyclic peptide + Cu(I) no metal constraint - high energy ensemble (B)
21024 MDCSGCSRPG cyclic peptide bound to Cu(I) from acidic conditions
21025 MDCSGCSRPG+Zn from acidic conditions
21026 MDCSGCSRPG + Zn from basic conditions
21027 MDCSGCSRPG + Zn from basic conditions - tridentate binding
21028 MDCSGCSRPG-Zn-water complex from acidic conditions
21031 Solution structure of Lewis a [Gal-beta1_3-(Fuc-alpha1_4-)GlcNAc-beta-Me]
21032 Solution structure of 1,3-Fucosylated chitobiose
21033 Solution structure of Lewis x (Gal-beta1,4-[Fuc-alpha1,3]-GlcNAc-beta) attached to a protein
21034 Solution structure of Lewisx (Gal-beta1,4-[Fuc-alpha1,3-]GlcNAc-beta-OMe) at 277 K
21035 AIP-III
21036 AIP-III_D4A
21037 AIP-III_DF5
21038 AIP-III_DL7
21039 AIP-III_F5A cyclic peptide
21040 AIP-III_L7A
21041 tAIP-III
21042 tAIP-III_D2A
21045 AIP-I
21046 AIP-II
21047 AIP-IV
21053 Solution structure of fucosylated LacDiNAc (LDNF)
21054 Solution structure of the amphibian egg glycan Bv9 from Bombina variegata
21056 SFTI-TCTR N12 N14 NMeSer6
21057 SFTI-TCTR N12 N14
21099 Solution structure of U3-MYRTX-Tb1a peptide from Ant venom.
21102 Structure of Amphotericin B-Ergosterol Complex

161 entries