Human thrombin - inhibitor complex. Determined by X-ray diffraction at 2.6 Å resolution. Released 15 Aug 2012.
Explore 4AYY in 3D Show helices and sheets RCSB PDB PDBe
4AYY contains 17 α-helices and 23 β-strands across 3 chains. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.
| Element | Residues | Length | Sheet |
|---|---|---|---|
| α-helix | 6-8 | 3 | |
| α-helix | 16-18 | 3 | |
| α-helix | 25-30 | 6 | |
| α-helix | 31-33 | 3 |
| Element | Residues | Length | Sheet |
|---|---|---|---|
| β-strand | 2 | 1 | 1 |
| β-strand | 5-6 | 2 | 2 |
| α-helix | 7-8 | 2 | |
| β-strand | 15-20 | 6 | 3 |
| β-strand | 25-32 | 8 | 3 |
| β-strand | 37-40 | 4 | 3 |
| α-helix | 42-44 | 3 | |
| β-strand | 46-47 | 2 | 4 |
| α-helix | 48-50 | 3 | |
| β-strand | 52-53 | 2 | 4 |
| β-strand | 59-63 | 5 | 3 |
| β-strand | 67 | 1 | 5 |
| β-strand | 77-79 | 3 | 3 |
| β-strand | 81-86 | 6 | 3 |
| β-strand | 91 | 1 | 6 |
| β-strand | 97 | 1 | 6 |
| β-strand | 101-105 | 5 | 3 |
| α-helix | 108-111 | 4 | |
| α-helix | 117-118 | 2 | |
| β-strand | 119 | 1 | 2 |
| α-helix | 120-121 | 2 | |
| α-helix | 123-129 | 7 | |
| β-strand | 135-140 | 6 | 2 |
| β-strand | 159 | 1 | 5 |
| β-strand | 161-167 | 7 | 2 |
| α-helix | 170-175 | 6 | |
| β-strand | 185-188 | 4 | 2 |
| α-helix | 192-194 | 3 | |
| β-strand | 199 | 1 | 1 |
| β-strand | 208-212 | 5 | 2 |
| β-strand | 219-227 | 9 | 2 |
| β-strand | 238-242 | 5 | 2 |
| α-helix | 244-246 | 3 | |
| α-helix | 247-256 | 10 |
| Element | Residues | Length | Sheet |
|---|---|---|---|
| α-helix | 2-4 | 3 | |
| α-helix | 7-9 | 3 |
| Molecule | Chains | Type | Length | Organism | UniProt |
|---|---|---|---|---|---|
| Thrombin light chain | A | protein | 30 | HOMO SAPIENS | P00734 (AlphaFold model) |
| Thrombin heavy chain | B | protein | 257 | HOMO SAPIENS | P00734 (AlphaFold model) |
| Hirudin-3A' | D | protein | 11 | HIRUDO MEDICINALIS | P28508 (AlphaFold model) |
>4AYY_1 THROMBIN LIGHT CHAIN (chains A) GEADCGLRPLFEKKSLEDKTERELLESYID
>4AYY_2 THROMBIN HEAVY CHAIN (chains B) IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLL VRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCL PDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIR ITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFY THVFRLKKWIQKVIDQF
>4AYY_3 HIRUDIN-3A' (chains D) DFEEIPEEYLQ
| ID | Name | Formula | Copies |
|---|---|---|---|
| NAG | 2-acetamido-2-deoxy-beta-D-glucopyranose | C8 H15 N O6 | 1 |
| 9MX | (R)-1-[(S)-3-[((S)-1-Carbamimidoyl-piperidin-3-ylmethyl)-carbamoyl]-2-(naphthal… | C28 H38 N6 O6 S | 1 |
Water and common crystallization additives (NA) are not listed.
Design and Synthesis of Potent and Highly Selective Thrombin Inhibitors. Hilpert, K., Ackermann, J., Banner, D.W. et al. J Med Chem (1994) 37:3889. DOI 10.1021/JM00049A008 · PubMed
Other PDB entries of the same protein (UniProt P00734 (AlphaFold model), which also has an AlphaFold model), best resolution first:
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