1XXD: FXIa Catalytic Domain

Crystal Structure of the FXIa Catalytic Domain in Complex with mutated Ecotin. Determined by X-ray diffraction at 2.91 Å resolution. Released 16 Nov 2004.

Method: X-ray diffraction
Resolution: 2.91 Å
Organisms: Homo sapiens, Escherichia coli
Chains: 4
Atoms: 6,021
Mol. weight: 86.12 kDa
Released: 16 Nov 2004

Explore 1XXD in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

1XXD contains 24 α-helices and 78 β-strands across 4 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 A: 10 helices, 26 β-strands

Element	Residues	Length	Sheet
β-strand	17	1	1
β-strand	20-21	2	2
β-strand	30-36	7	3
β-strand	37C-44	9	3
β-strand	51-54	4	3
α-helix	56-59	4
α-helix	62-64	3
β-strand	65-69	5	3
β-strand	73	1	4
α-helix	74-76	3
β-strand	83-90	8	3
β-strand	96	1	5
α-helix	97-99	3
β-strand	100	1	5
β-strand	104-108	5	3
β-strand	115	1	6
β-strand	118	1	6
α-helix	121-122	2
β-strand	123	1	2
α-helix	124-126	3
β-strand	136-140	5	2
β-strand	154	1	4
β-strand	156-159	4	2
β-strand	162-163	2	7
α-helix	165-171	7
β-strand	180-183	4	7
β-strand	189	1	1
β-strand	198-202A	6	2
β-strand	202D-212	7	2
β-strand	213-217	5	7
β-strand	221	1	8
β-strand	224	1	8
α-helix	225	1
β-strand	226-229	4	7
α-helix	231-234	4
α-helix	235-241	7

Chain B: 8 helices, 25 β-strands

Element	Residues	Length	Sheet
β-strand	17	1	9
β-strand	20-21	2	10
β-strand	30-36	7	11
β-strand	37C-46	11	11
β-strand	51-54	4	11
α-helix	57-59	3
α-helix	62-64	3
β-strand	65-69	5	11
β-strand	73	1	12
β-strand	83-90	8	11
β-strand	96	1	13
α-helix	97-99	3
β-strand	100	1	13
β-strand	104-108	5	11
β-strand	115	1	14
β-strand	118	1	14
β-strand	123	1	15
α-helix	124-126	3
β-strand	136	1	15
β-strand	137-140	4	10
β-strand	154	1	12
β-strand	156-159	4	10
β-strand	162-163	2	16
α-helix	165-171	7
β-strand	180-183	4	16
β-strand	189	1	9
β-strand	198-202A	6	15
β-strand	202D-212	7	15
β-strand	213-217	5	16
α-helix	225	1
β-strand	226-229	4	16
α-helix	231-233	3
α-helix	235-242	8

Chain C: 1 helix, 13 β-strands

Element	Residues	Length	Sheet
β-strand	21-25	5	17
α-helix	27-29	3
β-strand	36-48	13	18
β-strand	52	1	7
β-strand	54-55	2	18
β-strand	56-63	8	17
β-strand	70-78	9	17
β-strand	81-83	3	7
β-strand	93-99	7	18
β-strand	106-108	3	18
β-strand	115-119	5	17
β-strand	124-132	9	18
β-strand	137-138	2	18
β-strand	140-141	2	19

Chain D: 5 helices, 14 β-strands

Element	Residues	Length	Sheet
α-helix	7-9	3
α-helix	15-17	3
β-strand	20-25	6	19
α-helix	27-29	3
α-helix	33-35	3
β-strand	36-47	12	18
β-strand	52	1	16
β-strand	55	1	20
β-strand	56-63	8	19
β-strand	70-78	9	19
β-strand	81-83	3	16
β-strand	94-98	5	18
β-strand	99	1	20
α-helix	103-105	3
β-strand	106-108	3	18
β-strand	115-120	6	19
β-strand	124-132	9	18
β-strand	137-138	2	18
β-strand	140-141	2	17

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Coagulation factor XI	A, B	protein	238	Homo sapiens	P03951 (AlphaFold model)
Ecotin	C, D	protein	142	Escherichia coli	P23827 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>1XXD_1 Coagulation factor XI (chains A, B)
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSG
ILNQAEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYADSQRPICLPSKGDR
NVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGG
KDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV

Sequence of entity 2 (C, D), FASTA

>1XXD_2 Ecotin (chains C, D)
AESVQPLEKIAPYPQAEKGMKRQVIQLTPQEDESTLKVELLIGQTLEVDCNLHRLGGKLE
NKTLEGWGYDYYVFDKVSSNDFTRVVCPDGKKEKKFVTAYLGDAGMLRYNSKLPIVVYTP
DNVDVKYRVWKAEEKIDNAVVR

Primary citation

Crystal Structures of the FXIa Catalytic Domain in Complex with Ecotin Mutants Reveal Substrate-like Interactions. Jin, L., Pandey, P., Babine, R.E. et al. J Biol Chem (2005) 280:4704-4712. DOI 10.1074/jbc.M411309200 · 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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