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Structure paper

TitleCrystal Structure of a Factor VIIa complex
Journal, issue, pagesTo be published
Publish dateNov 10, 2016 (structure data deposition date)
AuthorsMayweg, A. / Roever, S. / Rudolph, M.G.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution1.36 - 2.43 Å
Structure data

PDB-5pa8:
Crystal Structure of Factor VIIa in complex with cyclohexanamine
Method: X-RAY DIFFRACTION / Resolution: 1.98 Å

PDB-5pa9:
Crystal Structure of Factor VIIa in complex with phenylmethanamine;hydrochloride
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-5paa:
Crystal Structure of Factor VIIa in complex with cyclohexylmethanamine
Method: X-RAY DIFFRACTION / Resolution: 1.98 Å

PDB-5pab:
Crystal Structure of Factor VIIa in complex with 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-phenylurea
Method: X-RAY DIFFRACTION / Resolution: 1.99 Å

PDB-5pac:
human factor VIIa in complex with 5-hydroxy-N-(4-oxo-3H-quinazolin-6-yl)-1-[3-[(phenylcarbamoylamino)methyl]phenyl]pyrazole-4-carboxamide at 1.50A
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-5pae:
Crystal Structure of Factor VIIa in complex with (2S)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-5paf:
Crystal Structure of Factor VIIa in complex with N-(2-amino-1H-benzimidazol-5-yl)-2-[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-5-chlorophenyl]acetamide;2,2,2-trifluoroacetic acid
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-5pag:
Crystal Structure of Factor VIIa in complex with (2R)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-methylbutanamide;hydrobromide
Method: X-RAY DIFFRACTION / Resolution: 1.36 Å

PDB-5pai:
human factor VIIa in complex with N-(2-amino-1H-benzimidazol-5-yl)-1-[3-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]methyl]phenyl]-5-hydroxypyrazole-4-carboxamide at 1.73A
Method: X-RAY DIFFRACTION / Resolution: 1.73 Å

PDB-5paj:
Crystal Structure of Factor VIIa in complex with 1-(1-aminoisoquinolin-6-yl)-3-benzylurea
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-5pak:
Crystal Structure of Factor VIIa in complex with N-[[4-(aminomethyl)-2-(2-amino-2-oxoethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-2-methoxyacetamide;hydrochloride
Method: X-RAY DIFFRACTION / Resolution: 1.56 Å

PDB-5pam:
Crystal Structure of Factor VIIa in complex with 2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-5pan:
Crystal Structure of Factor VIIa in complex with 5-hydroxy-N-(3-oxo-1,2-dihydroisoindol-5-yl)-1-[3-[(phenylcarbamoylamino)methyl]phenyl]pyrazole-4-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 1.62 Å

PDB-5pao:
Crystal Structure of Factor VIIa in complex with (2S)-2,3-dihydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide;hydrobromide
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-5paq:
Crystal Structure of Factor VIIa in complex with 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone
Method: X-RAY DIFFRACTION / Resolution: 1.59 Å

PDB-5par:
Crystal Structure of Factor VIIa in complex with 1H-benzimidazol-2-amine
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-5pas:
Crystal Structure of Factor VIIa in complex with (2S)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenylpropanamide
Method: X-RAY DIFFRACTION / Resolution: 1.48 Å

PDB-5pat:
Crystal Structure of Factor VIIa in complex with N-(2-amino-1H-benzimidazol-5-yl)-2-(3-chlorophenyl)acetamide
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-5pau:
Crystal Structure of Factor VIIa in complex with N-(2-amino-1H-benzimidazol-5-yl)-2-[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]phenyl]acetamide;2,2,2-trifluoroacetic acid
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-5pav:
Crystal Structure of Factor VIIa in complex with N-(6-aminopyridin-3-yl)-5-hydroxy-1-phenylpyrazole-4-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-5paw:
Crystal Structure of Factor VIIa in complex with isoquinoline-1,6-diamine
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-5pax:
Crystal Structure of Factor VIIa in complex with 1-(2,6-difluorophenyl)-3-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]urea
Method: X-RAY DIFFRACTION / Resolution: 1.36 Å

PDB-5pay:
Crystal Structure of Factor VIIa in complex with 1-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenylurea
Method: X-RAY DIFFRACTION / Resolution: 1.66 Å

PDB-5pb0:
Crystal Structure of Factor VIIa in complex with 2-(4-ethoxy-3-methoxyphenyl)-2-(isoquinolin-6-ylamino)acetic acid
Method: X-RAY DIFFRACTION / Resolution: 1.98 Å

PDB-5pb1:
Crystal Structure of Factor VIIa in complex with benzenecarboximidamide
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-5pb2:
Crystal Structure of Factor VIIa in complex with 2-phenyl-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-3-ol
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-5pb3:
Crystal Structure of Factor VIIa in complex with 1-[[3-[4-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-hydroxypyrazol-1-yl]phenyl]methyl]-3-phenylurea
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-5pb4:
human factor VIIa in complex with 1-[[3-[5-hydroxy-3-methyl-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenylurea at 2.43A
Method: X-RAY DIFFRACTION / Resolution: 2.43 Å

PDB-5pb5:
human factor VIIa in complex with 1-[[3-[5-hydroxy-4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)pyrazol-1-yl]phenyl]methyl]-3-phenylurea at 1.84A
Method: X-RAY DIFFRACTION / Resolution: 1.84 Å

PDB-5pb6:
Crystal Structure of Factor VIIa in complex with N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]pentanamide
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

Chemicals

ChemComp-GOL:
GLYCEROL

ChemComp-CA:
Unknown entry

ChemComp-CL:
Unknown entry

ChemComp-SO4:
SULFATE ION

ChemComp-HAI:
CYCLOHEXYLAMMONIUM ION

ChemComp-HOH:
WATER

ChemComp-ABN:
BENZYLAMINE

ChemComp-AMC:
AMINOMETHYLCYCLOHEXANE

ChemComp-7XD:
1-[[3-[2-oxidanyl-3-(1~{H}-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-phenyl-urea

ChemComp-7Y7:
5-hydroxy-N-(4-oxo-3H-quinazolin-6-yl)-1-[3-[(phenylcarbamoylamino)methyl]phenyl]pyrazole-4-carboxamide

ChemComp-7YA:
(2S)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide

ChemComp-7LR:
N-(2-amino-1H-benzimidazol-5-yl)-2-[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-5-chlorophenyl]acetamide

ChemComp-TFA:
trifluoroacetic acid

ChemComp-7YJ:
(2R)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-methylbutanamide

ChemComp-7YM:
N-(2-amino-1H-benzimidazol-5-yl)-1-[3-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]methyl]phenyl]-5-hydroxypyrazole-4-carboxamide

ChemComp-7XJ:
1-(1-azanylisoquinolin-6-yl)-3-(phenylmethyl)urea

ChemComp-7YP:
(2~{S})-~{N}-[[4-(aminomethyl)-2-(2-azanyl-2-oxidanylidene-ethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-2-methoxy-ethanami

ChemComp-7Z1:
(2~{R})-2-[(1-azanylisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluoranyl-phenyl)-1-[(2~{R})-2-phenylpyrrolidin-1-yl]ethanone

ChemComp-7Z4:
5-hydroxy-N-(1-oxo-1H-isoindol-6-yl)-1-(3-{[(phenylcarbamoyl)amino]methyl}phenyl)-1H-pyrazole-4-carboxamide

ChemComp-7Z7:
(2S)-2,3-dihydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide

ChemComp-7ZA:
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone

ChemComp-AX7:
1H-benzimidazol-2-amine

ChemComp-7ZD:
(2S)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenylpropanamide

ChemComp-7ZG:
N-(2-amino-1H-benzimidazol-5-yl)-2-(3-chlorophenyl)acetamide

ChemComp-7ZJ:
N-(2-amino-1H-benzimidazol-5-yl)-2-[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]phenyl]acetamide

ChemComp-7ZM:
N-(6-aminopyridin-3-yl)-5-hydroxy-1-phenylpyrazole-4-carboxamide

ChemComp-7XM:
isoquinoline-1,6-diamine

ChemComp-7ZP:
1-(2,6-difluorophenyl)-3-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]urea

ChemComp-7ZY:
1-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenylurea

ChemComp-7LX:
(2~{R})-2-(4-ethoxy-3-methoxy-phenyl)-2-(isoquinolin-6-ylamino)ethanoic acid

ChemComp-BEN:
BENZAMIDINE

ChemComp-9RP:
1-phenyl-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-5-ol

ChemComp-9S1:
N-({3-[4-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-hydroxy-1H-pyrazol-1-yl]phenyl}methyl)-N'-phenylurea

ChemComp-9RS:
N-({3-[5-hydroxy-3-methyl-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-1-yl]phenyl}methyl)-N'-phenylurea

ChemComp-9RY:
N-({3-[5-hydroxy-4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazol-1-yl]phenyl}methyl)-N'-phenylurea

ChemComp-9RV:
N-({3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-1-yl]phenyl}methyl)pentanamide

Source
  • homo sapiens (human)
KeywordsHYDROLASE / SERINE PROTEASE / COAGULATION / ENZYME COMPLEX / HYDROLASE/HYDROLASE INHIBITOR / GLYCOPROTEIN / PLASMA / BLOOD COAGULATION FACTOR / PROTEIN INHIBITOR COMPLEX / CALCIUM-BINDING / HYDROLASE-HYDROLASE INHIBITOR COMPLEX

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