RCSB PDB: Search

2C8W \| pdb_00002c8w	Download File View File

thrombin inhibitors

Howard, N., Abell, C., Blakemore, W., Carr, R., Chessari, G., Congreve, M., Howard, S., Jhoti, H., Murray, C.W., Seavers, L.C.A., van Montfort, R.L.M.

(2006) J Med Chem 49: 1346

Released	2006-07-04
Method	X-RAY DIFFRACTION 1.96 Å
Organisms	Hirudo medicinalis Homo sapiens
Macromolecule	HIRUDIN VARIANT-2 (protein) THROMBIN HEAVY CHAIN (protein) THROMBIN LIGHT CHAIN (protein)
Unique Ligands	C7M, NA

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2C8X \| pdb_00002c8x	Download File View File

thrombin inhibitors

Howard, N., Abell, C., Blakemore, W., Carr, R., Chessari, G., Congreve, M., Howard, S., Jhoti, H., Murray, C.W., Seavers, L.C.A., van Montfort, R.L.M.

(2006) J Med Chem 49: 1346

Released	2006-07-04
Method	X-RAY DIFFRACTION 2.17 Å
Organisms	Hirudo medicinalis Homo sapiens
Macromolecule	HIRUDIN VARIANT-2 (protein) THROMBIN HEAVY CHAIN (protein) THROMBIN LIGHT CHAIN (protein)
Unique Ligands	C5M, DMS, NA

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2C8Y \| pdb_00002c8y	Download File View File

thrombin inhibitors

Howard, N., Abell, C., Blakemore, W., Carr, R., Chessari, G., Congreve, M., Howard, S., Jhoti, H., Murray, C.W., Seavers, L.C.A., van Montfort, R.L.M.

(2006) J Med Chem 49: 1346

Released	2006-07-04
Method	X-RAY DIFFRACTION 2.2 Å
Organisms	Hirudo medicinalis Homo sapiens
Macromolecule	HIRUDIN VARIANT-2 (protein) THROMBIN HEAVY CHAIN (protein) THROMBIN LIGHT CHAIN (protein)
Unique Ligands	C3M, DMS, NA

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2C8Z \| pdb_00002c8z	Download File View File

thrombin inhibitors

Howard, N., Abell, C., Blakemore, W., Carr, R., Chessari, G., Congreve, M., Howard, S., Jhoti, H., Murray, C.W., Seavers, L.C.A., van Montfort, R.L.M.

(2006) J Med Chem 49: 1346

Released	2006-07-04
Method	X-RAY DIFFRACTION 2.14 Å
Organisms	Hirudo medicinalis Homo sapiens
Macromolecule	HIRUDIN VARIANT-2 (protein) THROMBIN HEAVY CHAIN (protein) THROMBIN, LIGHT CHAIN (protein)
Unique Ligands	C2A, DMS, NA

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2C90 \| pdb_00002c90	Download File View File

thrombin inhibitors

Howard, N., Abell, C., Blakemore, W., Carr, R., Chessari, G., Congreve, M., Howard, S., Jhoti, H., Murray, C.W., Seavers, L.C.A., van Montfort, R.L.M.

(2006) J Med Chem 49: 1346

Released	2006-07-04
Method	X-RAY DIFFRACTION 2.25 Å
Organisms	Hirudo medicinalis Homo sapiens
Macromolecule	HIRUDIN VARIANT-2 (protein) THROMBIN HEAVY CHAIN (protein) THROMBIN LIGHT CHAIN (protein)
Unique Ligands	C1M, DMS, NA

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2C93 \| pdb_00002c93	Download File View File

thrombin inhibitors

Howard, N., Abell, C., Blakemore, W., Carr, R., Chessari, G., Congreve, M., Howard, S., Jhoti, H., Murray, C.W., Seavers, L.C.A., van Montfort, R.L.M.

(2006) J Med Chem 49: 1346

Released	2006-07-04
Method	X-RAY DIFFRACTION 2.2 Å
Organisms	Hirudo medicinalis Homo sapiens
Macromolecule	HIRUDIN VARIANT-2 (protein) THROMBIN HEAVY CHAIN (protein) THROMBIN, LIGHT CHAIN (protein)
Unique Ligands	C4M, DMS, NA

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2JJC \| pdb_00002jjc	Download File View File

Hsp90 alpha ATPase domain with bound small molecule fragment

Congreve, M., Chessari, G., Tisi, D., Woodhead, A.J.

(2008) J Med Chem 51: 3661

Released	2008-07-15
Method	X-RAY DIFFRACTION 1.95 Å
Organisms	Homo sapiens
Macromolecule	HEAT SHOCK PROTEIN HSP 90-ALPHA (protein)
Unique Ligands	DMS, LGA

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2VA5 \| pdb_00002va5	Download File View File

X-ray crystal structure of beta secretase complexed with compound 8c

Edwards, P.D., Albert, J.S., Sylvester, M., Aharony, D., Andisik, D., Callaghan, O., Campbell, J.B., Carr, R.A., Chessari, G., Congreve, M., Frederickson, M., Folmer, R.H.A., Geschwindner, S., Koether, G., Kolmodin, K., Krumrine, J., Mauger, R.C., Murray, C.W., Olsson, L., Patel, S., Spear, N., Tian, G.

(2007) J Med Chem 50: 5912

Released	2007-11-13
Method	X-RAY DIFFRACTION 2.75 Å
Organisms	Homo sapiens
Macromolecule	BETA-SECRETASE 1 . (protein)
Unique Ligands	C8C, IOD

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2VA6 \| pdb_00002va6	Download File View File

X-ray crystal structure of beta secretase complexed with compound 24

Edwards, P.D., Albert, J.S., Sylvester, M., Aharony, D., Andisik, D., Callaghan, O., Campbell, J.B., Carr, R.A., Chessari, G., Congreve, M., Frederickson, M., Folmer, R.H.A., Geschwindner, S., Koether, G., Kolmodin, K., Krumrine, J., Mauger, R.C., Murray, C.W., Olsson, L.L., Patel, S., Spear, N., Tian, G.

(2007) J Med Chem 50: 5912

Released	2007-11-13
Method	X-RAY DIFFRACTION 2.5 Å
Organisms	Homo sapiens
Macromolecule	BETA SECRETASE 1 (protein)
Unique Ligands	H24, IOD

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2VA7 \| pdb_00002va7	Download File View File

X-ray crystal structure of beta secretase complexed with compound 27

Edwards, P.D., Albert, J.S., Sylvester, M., Aharony, D., Andisik, D., Callaghan, O., Campbell, J.B., Carr, R.A., Chessari, G., Congreve, M., Frederickson, M., Folmer, R.H.A., Geschwindner, S., Koether, G., Kolmodin, K., Krumrine, J., Mauger, R.C., Murray, C.W., Olsson, L.L., Patel, S., Spear, N., Tian, G.

(2007) J Med Chem 50: 5912

Released	2007-11-13
Method	X-RAY DIFFRACTION 2.2 Å
Organisms	Homo sapiens
Macromolecule	BETA-SECRETASE 1 . (protein)
Unique Ligands	C27, IOD

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2VIN \| pdb_00002vin	Download File View File

Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator

Frederickson, M., Callaghan, O., Chessari, G., Congreve, M., Cowan, S.R., Matthews, J.E., McMenamin, R., Smith, D., Vinkovic, M., Wallis, N.G.

(2008) J Med Chem 51: 183

Released	2008-01-22
Method	X-RAY DIFFRACTION 1.9 Å
Organisms	Homo sapiens
Macromolecule	UROKINASE-TYPE PLASMINOGEN ACTIVATOR CHAIN B (protein)
Unique Ligands	505, ACT, SO4

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2VIO \| pdb_00002vio	Download File View File

Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator

Frederickson, M., Callaghan, O., Chessari, G., Congreve, M., Cowan, S.R., Matthews, J.E., McMenamin, R., Smith, D., Vinkovic, M., Wallis, N.G.

(2008) J Med Chem 51: 183

Released	2008-01-22
Method	X-RAY DIFFRACTION 1.8 Å
Organisms	Homo sapiens
Macromolecule	UROKINASE-TYPE PLASMINOGEN ACTIVATOR CHAIN B (protein)
Unique Ligands	ACT, L1O

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2VIP \| pdb_00002vip	Download File View File

Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator

Frederickson, M., Callaghan, O., Chessari, G., Congreve, M., Cowan, S.R., Matthews, J.E., McMenamin, R., Smith, D., Vinkovic, M., Wallis, N.G.

(2008) J Med Chem 51: 183

Released	2008-01-22
Method	X-RAY DIFFRACTION 1.72 Å
Organisms	Homo sapiens
Macromolecule	UROKINASE-TYPE PLASMINOGEN ACTIVATOR CHAIN B (protein)
Unique Ligands	ACT, L1R, SO4

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2VIQ \| pdb_00002viq	Download File View File

Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator

Frederickson, M., Callaghan, O., Chessari, G., Congreve, M., Cowan, S.R., Matthews, J.E., McMenamin, R., Smith, D., Vinkovic, M., Wallis, N.G.

(2008) J Med Chem 51: 183

Released	2008-01-22
Method	X-RAY DIFFRACTION 2 Å
Organisms	Homo sapiens
Macromolecule	UROKINASE-TYPE PLASMINOGEN ACTIVATOR CHAIN B (protein)
Unique Ligands	ACT, D55

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2VIV \| pdb_00002viv	Download File View File

Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator

Frederickson, M., Callaghan, O., Chessari, G., Congreve, M., Cowan, S.R., Matthews, J.E., McMenamin, R., Smith, D., Vinkovic, M., Wallis, N.G.

(2008) J Med Chem 51: 183

Released	2008-01-22
Method	X-RAY DIFFRACTION 1.72 Å
Organisms	Homo sapiens
Macromolecule	UROKINASE-TYPE PLASMINOGEN ACTIVATOR CHAIN B (protein)
Unique Ligands	ACT, VG2

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2VIW \| pdb_00002viw	Download File View File

Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator

Frederickson, M., Callaghan, O., Chessari, G., Congreve, M., Cowan, S.R., Matthews, J.E., McMenamin, R., Smith, D., Vinkovic, M., Wallis, N.G.

(2008) J Med Chem 51: 183

Released	2008-01-22
Method	X-RAY DIFFRACTION 2.05 Å
Organisms	Homo sapiens
Macromolecule	UROKINASE-TYPE PLASMINOGEN ACTIVATOR CHAIN B (protein)
Unique Ligands	ACT, D56

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2XAB \| pdb_00002xab	Download File View File

Structure of HSP90 with an inhibitor bound

Murray, C.W., Carr, M.G., Callaghan, O., Chessari, G., Congreve, m., Cowan, S., Coyle, J.E., Downham, R., Figueroa, E., Frederickson, M., Graham, B., McMenamin, R., O'Brian, M.A., Patel, S., Phillips, T.R., Williams, G., Woodhead, A.J., Woolford, A.J.A.

(2010) J Med Chem 53: 5956

Released	2010-08-11
Method	X-RAY DIFFRACTION 1.9 Å
Organisms	Homo sapiens
Macromolecule	HEAT SHOCK PROTEIN HSP 90-ALPHA, (protein)
Unique Ligands	VHD

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2XDK \| pdb_00002xdk	Download File View File

Structure of HSP90 with small molecule inhibitor bound

Murray, C.W., Carr, M.G., Callaghan, O., Chessari, G., Congreve, M., Cowan, S., Coyle, J.E., Downham, R., Figueroa, E., Frederickson, M., Graham, B., McMenamin, R., OBrien, M.A., Patel, S., Phillips, T.R., Williams, G., Woodhead, A.J., Woolford, A.J.A.

(2010) J Med Chem 53: 5942

Released	2010-09-01
Method	X-RAY DIFFRACTION 1.97 Å
Organisms	Homo sapiens
Macromolecule	HEAT SHOCK PROTEIN HSP 90-ALPHA (protein)
Unique Ligands	XDK

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2XDL \| pdb_00002xdl	Download File View File

Structure of HSP90 with small molecule inhibitor bound

Murray, C.W., Carr, M.G., Callaghan, O., Chessari, G., Congreve, M., Cowan, S., Coyle, J.E., Downham, R., Figueroa, E., Frederickson, M., Graham, B., McMenamin, R., OBrien, M.A., Patel, S., Phillips, T.R., Williams, G., Woodhead, A.J., Woolford, A.J.A.

(2010) J Med Chem 53: 5942

Released	2010-09-01
Method	X-RAY DIFFRACTION 1.98 Å
Organisms	Homo sapiens
Macromolecule	HEAT SHOCK PROTEIN HSP 90-ALPHA (protein)
Unique Ligands	2DL

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2XDS \| pdb_00002xds	Download File View File

Structure of HSP90 with small molecule inhibitor bound

Murray, C.W., Carr, M.G., Callaghan, O., Chessari, G., Congreve, M., Cowan, S., Coyle, J.E., Downham, R., Figueroa, E., Frederickson, M., Graham, B., McMenamin, R., OBrien, M.A., Patel, S., Phillips, T.R., Williams, G., Woodhead, A.J., Woolford, A.J.A.

(2010) J Med Chem 53: 5942

Released	2010-09-01
Method	X-RAY DIFFRACTION 1.97 Å
Organisms	Homo sapiens
Macromolecule	HEAT SHOCK PROTEIN HSP 90-ALPHA (protein)
Unique Ligands	DMS, MT0

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2XDU \| pdb_00002xdu	Download File View File

Structure of HSP90 with small molecule inhibitor bound

Murray, C.W., Carr, M.G., Callaghan, O., Chessari, G., Congreve, M., Cowan, S., Coyle, J.E., Downham, R., Figueroa, E., Frederickson, M., Graham, B., McMenamin, R., OBrien, M.A., Patel, S., Phillips, T.R., Williams, G., Woodhead, A.J., Woolford, A.J.A.

(2010) J Med Chem 53: 5942

Released	2010-09-01
Method	X-RAY DIFFRACTION 1.74 Å
Organisms	Homo sapiens
Macromolecule	HEAT SHOCK PROTEIN HSP 90-ALPHA (protein)
Unique Ligands	DMS, LGA, MG, MT0