6VLU: Factor XIa

Factor XIa in complex with compound 7. Determined by X-ray diffraction at 1.6 Å resolution. Released 6 May 2020.

Method: X-ray diffraction
Resolution: 1.6 Å
Organism: Homo sapiens
Chains: 1
Atoms: 2,144
Mol. weight: 27.55 kDa
Ligands: CIT, R2Y
Released: 6 May 2020

Explore 6VLU in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

6VLU contains 11 α-helices and 22 β-strands across 1 chain. 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 A: 11 helices, 22 β-strands

Element	Residues	Length	Sheet
β-strand	389	1	1
β-strand	392-393	2	2
β-strand	402-407	6	3
β-strand	413-422	10	3
β-strand	425-428	4	3
α-helix	430-433	4
α-helix	439-441	3
β-strand	442-445	4	3
β-strand	450	1	4
α-helix	451-453	3
β-strand	461	1	3
α-helix	462	1
β-strand	463-468	6	3
α-helix	475-477	3
β-strand	482-486	5	3
β-strand	493	1	5
β-strand	496	1	5
α-helix	498-499	2
β-strand	500	1	2
α-helix	501-503	3
β-strand	514-518	5	2
β-strand	531	1	4
α-helix	532	1
β-strand	533-536	4	2
β-strand	539-540	2	2
α-helix	542-548	7
β-strand	558-561	4	2
β-strand	569	1	1
β-strand	578-583	6	2
β-strand	586-595	10	2
β-strand	606-610	5	2
α-helix	611-614	4
α-helix	615-622	8

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Coagulation factor XIa light chain	A	protein	238	Homo sapiens	P03951 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>6VLU_1 Coagulation factor XIa light chain (chains A)
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSG
ILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDR
NVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGG
KDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV

Ligands and cofactors

ID	Name	Formula	Copies
CIT	Citric acid	C6 H8 O7	1
R2Y	N-cyclohexyl-D-leucyl-N-[(1-aminoisoquinolin-6-yl)methyl]-4,4-difluoro-L-prolin…	C27 H37 F2 N5 O2	1

Primary citation

Augmenting Hit Identification by Virtual Screening Techniques in Small Molecule Drug Discovery. Yan, X.C., Sanders, J.M., Gao, Y.D. et al. J Chem Inf Model (2020) 60:4144-4152. DOI 10.1021/acs.jcim.0c00113 · PubMed

Other PDB entries of the same protein (UniProt P03951 (AlphaFold model), which also has an AlphaFold model), best resolution first:

7MBO 0.92 Å, FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR Milvexian…
6TS4 1.17 Å, Coagulation factor XI protease domain in complex with active site inhibitor
4CRG 1.25 Å, Creating novel F1 inhibitors through fragment based lead generation and structure aided…
8BO6 1.25 Å, Coagulation factor XI protease domain in complex with active site inhibitor 2
8BO7 1.25 Å, Coagulation factor XI protease domain in complex with active site inhibitor 34
6USY 1.26 Å, Coagulation factor XI catalytic domain (C123S) in complex with nvp-XIV936
6TS5 1.29 Å, Coagulation factor XI protease domain in complex with active site inhibitor
6TS6 1.33 Å, Coagulation factor XI protease domain in complex with active site inhibitor
7V11 1.47 Å, Factor XIa in Complex with Compound 2e
5EXN 1.49 Å, FACTOR XIA (C500S [C122S]) IN COMPLEX WITH THE INHIBITOR methyl…
7V16 1.5 Å, Factor XIa in Complex with Compound 2j
7V17 1.52 Å, Factor XIa in Complex with Compound 2k

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