3UTU: High affinity inhibitor of human thrombin

High affinity inhibitor of human thrombin. Determined by X-ray diffraction at 1.55 Å resolution. Released 29 Aug 2012.

Method: X-ray diffraction
Resolution: 1.55 Å
Organisms: Homo sapiens, Hirudo medicinalis
Chains: 3
Atoms: 2,503
Mol. weight: 36.02 kDa
Ligands: 1TS
Released: 29 Aug 2012

Explore 3UTU in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

3UTU contains 14 α-helices and 20 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.

Chain H: 11 helices, 20 β-strands

Element	Residues	Length	Sheet
β-strand	20-21	2	1
α-helix	22-23	2
β-strand	30-36	7	2
β-strand	38-46	9	2
β-strand	51-54	4	2
α-helix	56-58	3
β-strand	60-60A	2	3
α-helix	60B-60D	3
β-strand	60F-60G	2	3
α-helix	61-63	3
β-strand	64-68	5	2
β-strand	72	1	4
β-strand	81-90	10	2
β-strand	95	1	5
β-strand	100	1	5
β-strand	104-108	5	2
α-helix	111-114	4
α-helix	120-121	2
β-strand	122	1	1
α-helix	126-129C	7
β-strand	135-140	6	1
β-strand	154	1	4
β-strand	156-162	7	1
α-helix	165-170	6
β-strand	180-183	4	1
α-helix	186-186B	3
β-strand	198-202	5	1
β-strand	207-215	9	1
β-strand	226-230	5	1
α-helix	232-234	3
α-helix	235-245	11

Chain I: 1 helix, 0 β-strands

Element	Residues	Length	Sheet
α-helix	56-60	5

Chain L: 2 helices, 0 β-strands

Element	Residues	Length	Sheet
α-helix	8-10	3
α-helix	14C-14I	7

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Thrombin light chain	L	protein	36	Homo sapiens	P00734 (AlphaFold model)
Thrombin heavy chain	H	protein	259	Homo sapiens	P00734 (AlphaFold model)
Hirudin variant-1	I	protein	11	Hirudo medicinalis	P01050 (AlphaFold model)

Sequence of entity 1 (L), FASTA

>3UTU_1 Thrombin light chain (chains L)
TFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGR

Sequence of entity 2 (H), FASTA

>3UTU_2 Thrombin heavy chain (chains H)
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLL
VRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCL
PDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIR
ITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFY
THVFRLKKWIQKVIDQFGE

Sequence of entity 3 (I), FASTA

>3UTU_3 Hirudin variant-1 (chains I)
GDFEEIPEEYL

Ligands and cofactors

ID	Name	Formula	Copies
1TS	(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-2-[(3-chloro-4-methoxybenzene)su…	C32 H34 Cl N7 O6 S	1

Water and common crystallization additives (NA) are not listed.

Primary citation

Beyond heparinization: design of highly potent thrombin inhibitors suitable for surface coupling. Steinmetzer, T., Baum, B., Biela, A. et al. ChemMedChem (2012) 7:1965-1973. DOI 10.1002/cmdc.201200292 · PubMed

Other PDB entries of the same protein (UniProt P00734 (AlphaFold model), which also has an AlphaFold model), best resolution first:

5AFY 1.12 Å, Thrombin in complex with 3-chloro-benzamide
4UD9 1.12 Å, Thrombin in complex with 5-chlorothiophene-2-carboxamide
4UE7 1.13 Å, Thrombin in complex with 1-amidinopiperidine
4UDW 1.16 Å, Thrombin in complex with 1-(2R)-2-amino-3-phenyl-propanoyl-N-(2,…
4UEH 1.16 Å, Thrombin in complex with benzamidine
5AF9 1.18 Å, Thrombin in complex with 4-Methoxy-N-(2-pyridinyl)benzamide
3RM2 1.23 Å, Human Thrombin in complex with MI003
5AHG 1.24 Å, Thrombin in complex with ((4-chlorophenyl)sulfamoyl))diemethylamine
2BVR 1.25 Å, Human thrombin complexed with fragment-based small molecules occupying the S1 pocket
3VXE 1.25 Å, Human alpha-thrombin-Bivalirudin complex at PD5.0
2UUF 1.26 Å, Thrombin-hirugen binary complex at 1.26A resolution
3SI4 1.27 Å, Human Thrombin In Complex With UBTHR104

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