7JRX: R64F mutant of Bauhinia Bauhinioides

Crystal structure of the R64F mutant of Bauhinia Bauhinioides complexed with Bovine Chymotrypsin. Determined by X-ray diffraction at 1.77 Å resolution. Released 21 Jul 2021.

Method: X-ray diffraction
Resolution: 1.77 Å
Organisms: Bos taurus, Bauhinia bauhinioides
Chains: 8
Atoms: 6,902
Mol. weight: 86.79 kDa
Released: 21 Jul 2021

Explore 7JRX in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

7JRX contains 27 α-helices and 82 β-strands across 6 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 b: 4 helices, 14 β-strands

Element	Residues	Length	Sheet
β-strand	17	1	11
β-strand	20-21	2	12
α-helix	22-23	2
β-strand	30-34	5	13
β-strand	40-48	9	13
β-strand	51-54	4	13
α-helix	56-58	3
β-strand	65-68	4	13
β-strand	72	1	14
β-strand	81-90	10	13
β-strand	95	1	15
β-strand	100	1	15
β-strand	104-108	5	13
α-helix	120-121	2
β-strand	122	1	12
α-helix	123-125	3
β-strand	135-140	6	12
β-strand	145	1	16

Chain B: 4 helices, 14 β-strands

Element	Residues	Length	Sheet
β-strand	17	1	1
β-strand	20-21	2	2
α-helix	22-23	2
β-strand	30-34	5	3
β-strand	40-46	7	3
β-strand	51-54	4	3
α-helix	56-58	3
β-strand	65-68	4	3
β-strand	72	1	4
β-strand	81-90	10	3
β-strand	95	1	5
β-strand	100	1	5
β-strand	104-108	5	3
α-helix	120-121	2
β-strand	122	1	2
α-helix	123-125	3
β-strand	135-140	6	2
β-strand	145	1	6

Chains c and C: 4 helices, 8 β-strands

Element	Residues	Length	Sheet
β-strand	150	1	16
β-strand	154	1	14
α-helix	155	1
β-strand	156-162	7	12
α-helix	165-172	8
α-helix	173-175	3
β-strand	180-184	5	12
β-strand	189	1	11
β-strand	198-203	6	12
β-strand	206-215	10	12
β-strand	225-230	6	12
α-helix	231-244	14

Chain i: 6 helices, 18 β-strands

Element	Residues	Length	Sheet
α-helix	2	1
β-strand	3	1	17
α-helix	4	1
β-strand	5	1	18
α-helix	10	1
β-strand	11	1	18
α-helix	12-13	2
β-strand	19-23	5	19
β-strand	30-34	5	19
β-strand	44-48	5	19
β-strand	54	1	19
β-strand	57-60	4	19
β-strand	63	1	12
β-strand	69	1	17
β-strand	74-78	5	19
β-strand	86-93	8	19
β-strand	97-103	7	19
β-strand	112-117	6	19
β-strand	120-125	6	19
α-helix	132-133	2
β-strand	134-141	8	19
β-strand	144-149	6	19
α-helix	154-156	3
β-strand	157-161	5	19

Chain I: 5 helices, 20 β-strands

Element	Residues	Length	Sheet
α-helix	2	1
β-strand	3	1	7
α-helix	4	1
β-strand	5	1	8
α-helix	10	1
β-strand	11	1	8
α-helix	12	1
β-strand	13	1	9
β-strand	19-23	5	10
β-strand	30-34	5	10
β-strand	44-48	5	10
β-strand	54	1	10
β-strand	57-60	4	10
β-strand	63	1	2
β-strand	67	1	9
β-strand	69	1	7
β-strand	74-78	5	10
β-strand	87-93	7	10
β-strand	97-103	7	10
β-strand	112-117	6	10
β-strand	120-125	6	10
β-strand	134-141	8	10
β-strand	144-149	6	10
α-helix	154-156	3
β-strand	157-161	5	10

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Chymotrypsin A chain A	A, a	protein	13	Bos taurus	P00766 (AlphaFold model)
Chymotrypsin A chain B	B, b	protein	131	Bos taurus	P00766 (AlphaFold model)
Chymotrypsin A chain C	C, c	protein	97	Bos taurus	P00766 (AlphaFold model)
Kunitz-type inihibitor	I, i	protein	166	Bauhinia bauhinioides	P83052 (AlphaFold model)

Sequence of entity 1 (A, a), FASTA

>7JRX_1 Chymotrypsin A chain A (chains A, a)
CGVPAIQPVLSGL

Sequence of entity 2 (B, b), FASTA

>7JRX_2 Chymotrypsin A chain B (chains B, b)
IVNGEEAVPGSWPWQVSLQDKTGFHFCGGSLINENWVVTAAHCGVTTSDVVVAGEFDQGS
SSEKIQKLKIAKVFKNSKYNSLTINNDITLLKLSTAASFSQTVSAVCLPSASDDFAAGTT
CVTTGWGLTRY

Sequence of entity 3 (C, c), FASTA

>7JRX_3 Chymotrypsin A chain C (chains C, c)
ANTPDRLQQASLPLLSNTNCKKYWGTKIKDAMICAGASGVSSCMGDSGGPLVCKKNGAWT
LVGIVSWGSSTCSTSTPGVYARVTALVNWVQQTLAAN

Sequence of entity 4 (I, i), FASTA

>7JRX_4 Kunitz-type inihibitor (chains I, i)
GSSVVVDTNGQPVSNGADAYYLVPVSHGHAGLALAKIGNEAEPRAVVLDPHHRPGLPVRF
ESPLFINIIKESYFLNIKFGPSSSDSGVWDVIQQDPIGLAVKVTDTKSLLGPFKVEKEGE
GYKIVYYPERGQTGLDIGLVHRNDKYYLAVKDGEPCVFKIRKATDE

Primary citation

Structural studies of complexes of kallikrein 4 with wild-type and mutated forms of the Kunitz-type inhibitor BbKI. Li, M., Srp, J., Mares, M. et al. Acta Crystallogr D Struct Biol (2021) 77:1084-1098. DOI 10.1107/S2059798321006483 · PubMed

Other PDB entries of the same protein (UniProt P00766 (AlphaFold model), which also has an AlphaFold model), best resolution first:

5R43 1.0 Å, Crystal Structure of deuterated gamma-Chymotrypsin at pH 7.5, cryo temperature
5R42 1.05 Å, Crystal Structure of deuterated gamma-Chymotrypsin at pH 7.5, room temperature
5R44 1.05 Å, Crystal Structure of gamma-Chymotrypsin at pH 7.5, room temperature
5R45 1.05 Å, Crystal Structure of gamma-Chymotrypsin at pH 7.5, cryo temperature
5R46 1.05 Å, Crystal Structure of deuterated gamma-Chymotrypsin at pH 5.6, room temperature
5R48 1.05 Å, Crystal Structure of gamma-Chymotrypsin at pH 5.6, room temperature
5R49 1.05 Å, Crystal Structure of gamma-Chymotrypsin at pH 5.6, cryo temperature
5R4B 1.05 Å, Crystal Structure of deuterated gamma-Chymotrypsin at pH 9, cryo temperature
5R4D 1.05 Å, Crystal Structure of gamma-Chymotrypsin at pH 9, cryo temperature
5R47 1.1 Å, Crystal Structure of deuterated gamma-Chymotrypsin at pH 5.6, cryo temperature
5R4C 1.15 Å, Crystal Structure of gamma-Chymotrypsin at pH 9, room temperature
5R4A 1.2 Å, Crystal Structure of deuterated gamma-Chymotrypsin at pH 9, room temperature

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