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- PDB-8se8: HTRA-1 PD/SA bound to CKP 1G10 -

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Basic information

Entry
Database: PDB / ID: 8se8
TitleHTRA-1 PD/SA bound to CKP 1G10
Components
  • Cysteine knot peptide
  • Serine protease HTRA1
KeywordsPEPTIDE BINDING PROTEIN / Protease / Cysteine knot peptide / complex
Function / homology
Function and homology information


chorionic trophoblast cell differentiation / programmed cell death / growth factor binding / negative regulation of BMP signaling pathway / Hydrolases; Acting on peptide bonds (peptidases); Serine endopeptidases / Degradation of the extracellular matrix / serine-type peptidase activity / molecular function activator activity / negative regulation of transforming growth factor beta receptor signaling pathway / placenta development ...chorionic trophoblast cell differentiation / programmed cell death / growth factor binding / negative regulation of BMP signaling pathway / Hydrolases; Acting on peptide bonds (peptidases); Serine endopeptidases / Degradation of the extracellular matrix / serine-type peptidase activity / molecular function activator activity / negative regulation of transforming growth factor beta receptor signaling pathway / placenta development / collagen-containing extracellular matrix / positive regulation of apoptotic process / serine-type endopeptidase activity / proteolysis / extracellular space / extracellular exosome / extracellular region / identical protein binding / plasma membrane / cytosol
Similarity search - Function
Insulin-like growth factor binding protein / Insulin-like growth factor-binding protein, IGFBP / Insulin-like growth factor-binding protein (IGFBP) N-terminal domain profile. / Insulin growth factor-binding protein homologues / Kazal-type serine protease inhibitor domain / PDZ domain 6 / Kazal type serine protease inhibitors / PDZ domain / Peptidase S1C / Kazal domain superfamily ...Insulin-like growth factor binding protein / Insulin-like growth factor-binding protein, IGFBP / Insulin-like growth factor-binding protein (IGFBP) N-terminal domain profile. / Insulin growth factor-binding protein homologues / Kazal-type serine protease inhibitor domain / PDZ domain 6 / Kazal type serine protease inhibitors / PDZ domain / Peptidase S1C / Kazal domain superfamily / Trypsin-like peptidase domain / Kazal domain / Kazal domain profile. / Growth factor receptor cysteine-rich domain superfamily / PDZ domain profile. / Domain present in PSD-95, Dlg, and ZO-1/2. / PDZ domain / PDZ superfamily / Peptidase S1, PA clan
Similarity search - Domain/homology
Serine protease HTRA1
Similarity search - Component
Biological speciesHomo sapiens (human)
Ecballium elaterium (jumping cucumber)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.18 Å
AuthorsUltsch, M.H.
Funding support1items
OrganizationGrant numberCountry
Not funded
CitationJournal: To Be Published
Title: HTRA-1 PD/SA bound to CKP 1G10
Authors: Ultsch, M.H.
History
DepositionApr 8, 2023Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jul 3, 2024Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Serine protease HTRA1
B: Serine protease HTRA1
C: Serine protease HTRA1
I: Cysteine knot peptide
X: Cysteine knot peptide
Y: Cysteine knot peptide
D: Serine protease HTRA1
E: Serine protease HTRA1
F: Serine protease HTRA1
G: Cysteine knot peptide
H: Cysteine knot peptide
J: Cysteine knot peptide
K: Serine protease HTRA1
L: Serine protease HTRA1
M: Serine protease HTRA1
N: Cysteine knot peptide
O: Cysteine knot peptide
P: Cysteine knot peptide
Q: Serine protease HTRA1
R: Serine protease HTRA1
S: Serine protease HTRA1
T: Cysteine knot peptide
U: Cysteine knot peptide
V: Cysteine knot peptide
hetero molecules


Theoretical massNumber of molelcules
Total (without water)370,05429
Polymers369,57824
Non-polymers4765
Water905
1
A: Serine protease HTRA1
B: Serine protease HTRA1
C: Serine protease HTRA1
I: Cysteine knot peptide
X: Cysteine knot peptide
Y: Cysteine knot peptide
hetero molecules


Theoretical massNumber of molelcules
Total (without water)92,6799
Polymers92,3956
Non-polymers2843
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area10700 Å2
ΔGint-94 kcal/mol
Surface area27750 Å2
MethodPISA
2
D: Serine protease HTRA1
E: Serine protease HTRA1
F: Serine protease HTRA1
G: Cysteine knot peptide
H: Cysteine knot peptide
J: Cysteine knot peptide
hetero molecules


Theoretical massNumber of molelcules
Total (without water)92,4917
Polymers92,3956
Non-polymers961
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area9790 Å2
ΔGint-80 kcal/mol
Surface area26580 Å2
MethodPISA
3
K: Serine protease HTRA1
L: Serine protease HTRA1
M: Serine protease HTRA1
N: Cysteine knot peptide
O: Cysteine knot peptide
P: Cysteine knot peptide
hetero molecules


Theoretical massNumber of molelcules
Total (without water)92,4917
Polymers92,3956
Non-polymers961
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area9290 Å2
ΔGint-59 kcal/mol
Surface area27790 Å2
MethodPISA
4
Q: Serine protease HTRA1
R: Serine protease HTRA1
S: Serine protease HTRA1
T: Cysteine knot peptide
U: Cysteine knot peptide
V: Cysteine knot peptide


Theoretical massNumber of molelcules
Total (without water)92,3956
Polymers92,3956
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area8990 Å2
ΔGint-49 kcal/mol
Surface area27320 Å2
MethodPISA
Unit cell
Length a, b, c (Å)120.824, 155.362, 173.397
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

#1: Protein
Serine protease HTRA1 / High-temperature requirement A serine peptidase 1 / L56 / Serine protease 11


Mass: 26060.838 Da / Num. of mol.: 12 / Mutation: S328A
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: HTRA1, HTRA, PRSS11 / Production host: Escherichia coli BL21(DE3) (bacteria)
References: UniProt: Q92743, Hydrolases; Acting on peptide bonds (peptidases); Serine endopeptidases
#2: Protein/peptide
Cysteine knot peptide


Mass: 4737.334 Da / Num. of mol.: 12 / Source method: obtained synthetically / Source: (synth.) Ecballium elaterium (jumping cucumber)
#3: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: SO4
#4: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Formula: C3H8O3
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 5 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestN

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.2 Å3/Da / Density % sol: 44.14 % / Description: Block
Crystal growTemperature: 291 K / Method: vapor diffusion / pH: 7
Details: 15% (w/v) PEG 3350, 4% Tacsimate pH6.0 and 0.1M Mg sulfate
PH range: 4.0-8.0

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Data collection

DiffractionMean temperature: 93 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 24-ID-C / Wavelength: 1 Å
DetectorType: DECTRIS EIGER2 X 16M / Detector: PIXEL / Date: Feb 16, 2023
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.18→95.38 Å / Num. obs: 46183 / % possible obs: 93.1 % / Redundancy: 4.7 % / Biso Wilson estimate: 140.81 Å2 / CC1/2: 1 / Rmerge(I) obs: 0.046 / Rrim(I) all: 0.059 / Net I/σ(I): 16.2
Reflection shellResolution: 3.18→3.297 Å / Redundancy: 4.8 % / Rmerge(I) obs: 0.943 / Mean I/σ(I) obs: 1.5 / Num. unique obs: 2310 / CC1/2: 0.569 / Rpim(I) all: 0.712 / Rrim(I) all: 1.188 / % possible all: 51.7

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Processing

Software
NameVersionClassification
PHENIX(1.20.1_4487: ???)refinement
XDSdata reduction
STARANISOdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.18→19.99 Å / SU ML: 0.4 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 34.91 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2823 2227 4.85 %
Rwork0.2591 --
obs0.2602 45930 83.33 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.18→19.99 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms18729 0 26 5 18760
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00119095
X-RAY DIFFRACTIONf_angle_d0.43826211
X-RAY DIFFRACTIONf_dihedral_angle_d10.7016042
X-RAY DIFFRACTIONf_chiral_restr0.0433206
X-RAY DIFFRACTIONf_plane_restr0.0033443
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.18-3.250.2462140.4211187X-RAY DIFFRACTION6
3.25-3.330.3343310.3532528X-RAY DIFFRACTION16
3.33-3.410.3755720.36071511X-RAY DIFFRACTION46
3.41-3.50.34581420.3512948X-RAY DIFFRACTION91
3.5-3.60.38231630.34993194X-RAY DIFFRACTION99
3.6-3.720.35431820.35043213X-RAY DIFFRACTION99
3.72-3.850.35711710.33943217X-RAY DIFFRACTION99
3.85-4.010.3211770.31433198X-RAY DIFFRACTION99
4.01-4.190.32291860.30243208X-RAY DIFFRACTION99
4.19-4.40.28451730.26493186X-RAY DIFFRACTION98
4.4-4.680.2871630.2533171X-RAY DIFFRACTION97
4.68-5.030.25561320.25263014X-RAY DIFFRACTION91
5.03-5.530.28731550.26313271X-RAY DIFFRACTION99
5.53-6.310.34211530.29743287X-RAY DIFFRACTION99
6.31-7.860.25881580.25873299X-RAY DIFFRACTION98
7.87-19.990.22341550.18883271X-RAY DIFFRACTION94
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
12.72980.02473.36465.89884.35288.1678-0.0904-0.72690.19360.43060.3153-1.0233-0.38720.3788-0.00221.20410.088-0.18641.237-0.05491.3532.4112-65.9175-9.0573
29.13250.5597-3.46584.3361.01184.99690.09421.1947-0.5254-0.5440.0238-0.2034-0.1269-0.253901.11620.0688-0.09881.0943-0.20251.104529.5894-78.8013-41.1939
36.43220.49562.1653.7612-2.02643.7215-0.0939-0.36850.1210.10940.2280.2102-0.6225-0.6350.00011.15360.17610.11891.2888-0.08741.01841.6828-64.7215-26.2467
4-0.0233-0.04350.08310.1414-0.0692-0.01941.1058-0.92250.07710.80880.15461.3346-3.0664-0.62390.00032.61190.213-0.13591.5237-0.23051.823526.6538-47.7704-14.6666
51.2357-0.0352-0.40890.3666-0.66290.85680.1576-0.19381.89611.6156-0.1773-0.264-0.93810.04170.00012.2551-0.25130.481.5936-0.00562.013140.6452-61.2052-38.7601
6-0.04290.0890.14370.45050.68780.9588-1.39831.9069-0.1324-0.70920.2666-1.7744-1.75390.64860.00041.99170.0024-0.06181.77660.10941.450510.3331-54.2617-41.2575
75.74531.86241.3474.41931.83265.69820.09250.044-0.7832-0.3366-0.0049-0.49610.6857-0.1163-0.00111.42290.08260.08481.23040.16831.509463.6786-50.7005-53.9811
85.0957-0.21160.74734.255-1.02245.2225-0.2411-0.38890.13551.23320.295-0.3767-0.5706-0.271501.6892-0.12850.02821.30660.31191.462868.9939-32.6444-25.9777
94.6754-2.2232-0.67378.3961-0.52914.26610.07330.17960.0668-0.245-0.25621.1979-0.11-0.47130.00011.1139-0.11530.03591.28080.14241.619362.1618-15.7334-53.8787
100.2998-0.1870.30820.20830.22130.76570.5232-0.01690.46920.82960.57060.3478-1.0652-1.75260.0011.75050.18340.05332.0240.21642.255245.442-43.4573-57.0145
110.1242-0.23330.23590.1837-0.36580.3844-0.8909-0.3463-0.16520.6608-0.01272.51680.6005-0.6214-0.00042.263-0.13450.39542.44460.59812.525751.5746-45.1471-26.1451
120.4137-0.3613-0.19010.2860.18810.09590.2659-0.5511.51671.7144-1.24880.811-0.5135-1.19160.00061.5946-0.28390.55052.14860.27162.961946.7657-16.023-41.5442
134.8131-1.7856-0.10026.2682-0.93491.9227-0.420.7221-0.2256-0.45610.3307-0.33350.46790.060701.7102-0.06960.06191.3585-0.11851.155421.8358-51.0347-82.9113
144.4170.6607-0.2816.13970.20852.14060.1353-0.34630.4136-0.17520.137-0.2748-0.62840.0230.00011.6128-0.0744-0.08421.41090.16641.318318.2253-17.9862-78.6633
154.89671.4354-2.14044.5203-1.22257.0052-0.13160.0873-0.10370.04230.55740.53440.3206-0.7577-01.2667-0.0158-0.30661.31710.18011.3373-6.5845-39.4479-68.3123
160.2141-0.06-0.1444-0.01790.13560.0487-0.564-1.3024-0.42632.36250.033-0.0854-1.2359-0.2409-0.00032.86560.1838-0.05331.7126-0.09931.88719.3247-55.5647-62.5685
170.11530.370.29131.3106-0.2590.46971.4607-1.3203-0.4031-2.4254-0.9893-1.28310.1552.28130.00922.2941-0.0868-0.64652.67070.43072.321734.1979-26.4482-68.2491
180.1220.26470.14420.39660.40740.36030.28650.17671.18391.72750.73490.2036-0.60180.0034-0.00021.8688-0.3143-0.34421.884-0.08152.02383.1035-30.1399-53.2733
195.1242.412-0.18869.57780.18373.6197-0.2371-0.2622-0.2565-0.30460.00610.3477-0.0003-0.506701.19340.25740.08041.60410.05941.1991-3.4854-18.1707-22.7276
203.28050.40840.03413.7759-1.23717.6241-0.29810.38160.16210.52060.1845-0.3996-0.42420.7764-0.00051.3063-0.1012-0.14491.6915-0.04171.329421.76323.5571-33.2613
215.8311-0.30621.11282.2422-0.65145.42060.01250.1192-0.83440.26160.2408-0.3145-0.1652-0.1738-0.00021.5349-0.0842-0.18381.6488-0.07471.384626.6353-15.587-3.7066
220.2735-0.3049-0.01010.2001-0.0614-0.03680.5814-0.9724-0.73321.35211.0292-2.0934-0.1283-1.06210.00072.00520.40880.27352.0290.10622.76867.9929-34.9175-23.171
231.0042-0.79910.13470.4755-0.1002-0.00040.78051.9342-0.83130.0761-0.77421.60991.04371.4724-01.94670.0163-0.04382.3713-0.32511.795819.5095-12.9426-44.5046
240.1966-0.2012-0.2670.24820.03490.26910.23080.6137-1.8135-1.8785-0.2882-1.1157-1.17010.3175-0.00242.40480.4202-0.2242.6771-0.65252.129637.7348-22.2988-19.9848
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1(chain 'A' and resid 162 through 372)
2X-RAY DIFFRACTION2(chain 'B' and resid 162 through 370)
3X-RAY DIFFRACTION3(chain 'C' and resid 162 through 370)
4X-RAY DIFFRACTION4(chain 'I' and resid 4 through 35)
5X-RAY DIFFRACTION5(chain 'X' and resid 1 through 37)
6X-RAY DIFFRACTION6(chain 'Y' and resid 1 through 38)
7X-RAY DIFFRACTION7(chain 'D' and resid 162 through 371)
8X-RAY DIFFRACTION8(chain 'E' and resid 162 through 370)
9X-RAY DIFFRACTION9(chain 'F' and resid 163 through 370)
10X-RAY DIFFRACTION10(chain 'G' and resid 3 through 37)
11X-RAY DIFFRACTION11(chain 'H' and resid 2 through 36)
12X-RAY DIFFRACTION12(chain 'J' and resid 3 through 36)
13X-RAY DIFFRACTION13(chain 'K' and resid 165 through 370)
14X-RAY DIFFRACTION14(chain 'L' and resid 163 through 370)
15X-RAY DIFFRACTION15(chain 'M' and resid 162 through 370)
16X-RAY DIFFRACTION16(chain 'N' and resid 2 through 37)
17X-RAY DIFFRACTION17(chain 'O' and resid 4 through 40)
18X-RAY DIFFRACTION18(chain 'P' and resid 3 through 34)
19X-RAY DIFFRACTION19(chain 'Q' and resid 164 through 370)
20X-RAY DIFFRACTION20(chain 'R' and resid 162 through 370)
21X-RAY DIFFRACTION21(chain 'S' and resid 162 through 371)
22X-RAY DIFFRACTION22(chain 'T' and resid 4 through 37)
23X-RAY DIFFRACTION23(chain 'U' and resid 1 through 36)
24X-RAY DIFFRACTION24(chain 'V' and resid 3 through 34)

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