RCSB PDB: Search

1AYU \| pdb_00001ayu	Download File View File

CRYSTAL STRUCTURE OF CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT SYMMETRIC BISCARBOHYDRAZIDE INHIBITOR

Zhao, B., Smith, W.W., Janson, C.A., Abdel-Meguid, S.S.

(1997) Proc Natl Acad Sci U S A 94: 14249-14254

Released	1998-11-25
Method	X-RAY DIFFRACTION 2.2 Å
Organisms	Homo sapiens
Macromolecule	CATHEPSIN K (protein)
Unique Ligands	INA

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1AYV \| pdb_00001ayv	Download File View File

CRYSTAL STRUCTURE OF CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT THIAZOLHYDRAZIDE INHIBITOR

Zhao, B., Smith, W.W., Janson, C.A., Abdel-Meguid, S.S.

(1997) Proc Natl Acad Sci U S A 94: 14249-14254

Released	1998-11-25
Method	X-RAY DIFFRACTION 2.3 Å
Organisms	Homo sapiens
Macromolecule	CATHEPSIN K (protein)
Unique Ligands	IN6

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1AYW \| pdb_00001ayw	Download File View File

CRYSTAL STRUCTURE OF CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT BENZYLOXYBENZOYLCARBOHYDRAZIDE INHIBITOR

Zhao, B., Smith, W.W., Janson, C.A., Abdel-Meguid, S.S.

(1997) Proc Natl Acad Sci U S A 94: 14249-14254

Released	1998-11-25
Method	X-RAY DIFFRACTION 2.4 Å
Organisms	Homo sapiens
Macromolecule	CATHEPSIN K (protein)
Unique Ligands	IN3

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3NUN \| pdb_00003nun	Download File View File

phosphoinositide-dependent kinase-1 (PDK1) with lead compound

Campobasso, N., Ward, P.

To be published

Released	2011-06-22
Method	X-RAY DIFFRACTION 2.2 Å
Organisms	Homo sapiens
Macromolecule	PkB-like (protein)
Unique Ligands	GOL, JMZ, SO4

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3NUS \| pdb_00003nus	Download File View File

phosphoinositide-dependent kinase-1 (PDK1) with fragment8

Campobasso, N., Ward, P.

(2010) ACS Med Chem Lett 1: 439-442

Released	2011-05-25
Method	X-RAY DIFFRACTION 2.75 Å
Organisms	Homo sapiens
Macromolecule	phosphoinositide-dependent kinase-1 (protein)
Unique Ligands	GOL, JNZ, SO4

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3NUU \| pdb_00003nuu	Download File View File

phosphoinositide-dependent kinase-1 (PDK1) with fragment11

Campobasso, N., Ward, P.

(2010) ACS Med Chem Lett 1: 439-442

Released	2011-05-25
Method	X-RAY DIFFRACTION 1.9803 Å
Organisms	Homo sapiens
Macromolecule	PkB-like (protein)
Unique Ligands	GOL, JOZ, SO4

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3NUY \| pdb_00003nuy	Download File View File

phosphoinositide-dependent kinase-1 (PDK1) with fragment17

Campobasso, N., Ward, P.

(2010) ACS Med Chem Lett 1: 439-442

Released	2011-05-25
Method	X-RAY DIFFRACTION 2.1 Å
Organisms	Homo sapiens
Macromolecule	PkB-like (protein)
Unique Ligands	GOL, JPZ, SO4

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3QCQ \| pdb_00003qcq	Download File View File

Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 6-(3-Amino-1H-indazol-6-yl)-N4-ethyl-2,4-pyrimidinediamine

Medina, J.R., Becker, C.J., Blackledge, C.W., Duquenne, C., Feng, Y., Grant, S.W., Heerding, D., Li, W.H., Miller, W.H., Romeril, S.P., Scherzer, D., Shu, A., Bobko, M.A., Chadderton, A.R., Dumble, M., Gradiner, C.M., Gilbert, S., Liu, Q., Rabindran, S.K., Sudakin, V., Xiang, H., Brady, P.G., Campobasso, N., Ward, P., Axten, J.M.

(2011) J Med Chem 54: 1871-1895

Released	2011-03-09
Method	X-RAY DIFFRACTION 2.501 Å
Organisms	Homo sapiens
Macromolecule	3-phosphoinositide-dependent protein kinase 1 (protein)
Unique Ligands	3Q0, GOL, SO4

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3QCS \| pdb_00003qcs	Download File View File

Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 6-[2-Amino-6-(4-morpholinyl)-4-pyrimidinyl]-1H-indazol-3-amine

Medina, J.R., Becker, C.J., Blackledge, C.W., Duquenne, C., Feng, Y., Grant, S.W., Heerding, D., Li, W.H., Miller, W.H., Romeril, S.P., Scherzer, D., Shu, A., Bobko, M.A., Chadderton, A.R., Dumble, M., Gradiner, C.M., Gilbert, S., Liu, Q., Rabindran, S.K., Sudakin, V., Xiang, H., Brady, P.G., Campobasso, N., Ward, P., Axten, J.M.

(2011) J Med Chem 54: 1871-1895

Released	2011-03-09
Method	X-RAY DIFFRACTION 2.487 Å
Organisms	Homo sapiens
Macromolecule	3-phosphoinositide-dependent protein kinase 1 (protein)
Unique Ligands	3Q1, GOL, SO4

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3QCX \| pdb_00003qcx	Download File View File

Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 6-{2-Amino-6-[(3R)-3-methyl-4-morpholinyl]-4-pyrimidinyl}-1H-indazol-3-amine

Medina, J.R., Becker, C.J., Blackledge, C.W., Duquenne, C., Feng, Y., Grant, S.W., Heerding, D., Li, W.H., Miller, W.H., Romeril, S.P., Scherzer, D., Shu, A., Bobko, M.A., Chadderton, A.R., Dumble, M., Gradiner, C.M., Gilbert, S., Liu, Q., Rabindran, S.K., Sudakin, V., Xiang, H., Brady, P.G., Campobasso, N., Ward, P., Axten, J.M.

(2011) J Med Chem 54: 1871-1895

Released	2011-03-09
Method	X-RAY DIFFRACTION 2.3 Å
Organisms	Homo sapiens
Macromolecule	3-phosphoinositide-dependent protein kinase 1 (protein)
Unique Ligands	3Q2, GOL, SO4

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3QCY \| pdb_00003qcy	Download File View File

Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 4-[2-Amino-6-(3-amino-1H-indazol-6-yl)-4-pyrimidinyl]-N-phenyl-2-morpholinecarboxamide

Medina, J.R., Becker, C.J., Blackledge, C.W., Duquenne, C., Feng, Y., Grant, S.W., Heerding, D., Li, W.H., Miller, W.H., Romeril, S.P., Scherzer, D., Shu, A., Bobko, M.A., Chadderton, A.R., Dumble, M., Gradiner, C.M., Gilbert, S., Liu, Q., Rabindran, S.K., Sudakin, V., Xiang, H., Brady, P.G., Campobasso, N., Ward, P., Axten, J.M.

(2011) J Med Chem 54: 1871-1895

Released	2011-03-09
Method	X-RAY DIFFRACTION 2.2 Å
Organisms	Homo sapiens
Macromolecule	3-phosphoinositide-dependent protein kinase 1 (protein)
Unique Ligands	3Q3, GOL, SO4

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3QD0 \| pdb_00003qd0	Download File View File

Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with (2R,5S)-1-[2-Amino-6-(3-amino-1H-indazol-6-yl)-4-pyrimidinyl]-6-methyl-N-phenyl-3-piperidinecarboxamide

Medina, J.R., Becker, C.J., Blackledge, C.W., Duquenne, C., Feng, Y., Grant, S.W., Heerding, D., Li, W.H., Miller, W.H., Romeril, S.P., Scherzer, D., Shu, A., Bobko, M.A., Chadderton, A.R., Dumble, M., Gradiner, C.M., Gilbert, S., Liu, Q., Rabindran, S.K., Sudakin, V., Xiang, H., Brady, P.G., Campobasso, N., Ward, P., Axten, J.M.

(2011) J Med Chem 54: 1871-1895

Released	2011-03-09
Method	X-RAY DIFFRACTION 1.99 Å
Organisms	Homo sapiens
Macromolecule	3-phosphoinositide-dependent protein kinase 1 (protein)
Unique Ligands	3Q4, GOL, SO4

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3QD3 \| pdb_00003qd3	Download File View File

Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 1,1-Dimethylethyl {(3R,6S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)-4-pyrimidinyl]-6-methyl-3-piperidinyl}carbamate

Medina, J.R., Becker, C.J., Blackledge, C.W., Duquenne, C., Feng, Y., Grant, S.W., Heerding, D., Li, W.H., Miller, W.H., Romeril, S.P., Scherzer, D., Shu, A., Bobko, M.A., Chadderton, A.R., Dumble, M., Gradiner, C.M., Gilbert, S., Liu, Q., Rabindran, S.K., Sudakin, V., Xiang, H., Brady, P.G., Campobasso, N., Ward, P., Axten, J.M.

(2011) J Med Chem 54: 1871-1895

Released	2011-03-09
Method	X-RAY DIFFRACTION 2 Å
Organisms	Homo sapiens
Macromolecule	3-phosphoinositide-dependent protein kinase 1 (protein)
Unique Ligands	3Q5, GOL, SO4

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3QD4 \| pdb_00003qd4	Download File View File

Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 1,1-Dimethylethyl{(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)-4-pyrimidinyl]-5-methyl-3-piperidinyl}carbamate

Medina, J.R., Becker, C.J., Blackledge, C.W., Duquenne, C., Feng, Y., Grant, S.W., Heerding, D., Li, W.H., Miller, W.H., Romeril, S.P., Scherzer, D., Shu, A., Bobko, M.A., Chadderton, A.R., Dumble, M., Gradiner, C.M., Gilbert, S., Liu, Q., Rabindran, S.K., Sudakin, V., Xiang, H., Brady, P.G., Campobasso, N., Ward, P., Axten, J.M.

(2011) J Med Chem 54: 1871-1895

Released	2011-03-09
Method	X-RAY DIFFRACTION 2.3 Å
Organisms	Homo sapiens
Macromolecule	3-phosphoinositide-dependent protein kinase 1 (protein)
Unique Ligands	3Q6, SO4

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4PIV \| pdb_00004piv	Download File View File

Human Fatty Acid Synthase Psi/KR Tri-Domain with NADPH and GSK2194069

Williams, S.P., Wang, L., Brown, K.K., Parrish, C.A., Hardwicke, M.A.

(2014) Nat Chem Biol 10: 774-779

Released	2014-07-23
Method	X-RAY DIFFRACTION 2.299 Å
Organisms	Homo sapiens
Macromolecule	Fatty acid synthase (protein)
Unique Ligands	2W4, CAC, NDP, SO4

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5HEX \| pdb_00005hex	Download File View File

Crystal Structure of Human Hexokinase 2 with cmpd 30, a 2-amino-6-benzenesulfonamide glucosamine

Campobasso, N., Zhao, B., Smallwood, A.

(2016) ACS Med Chem Lett 7: 217-222

Released	2016-03-30
Method	X-RAY DIFFRACTION 2.734 Å
Organisms	Homo sapiens
Macromolecule	Hexokinase-2 (protein)
Unique Ligands	604

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5HFU \| pdb_00005hfu	Download File View File

Crystal Structure of Human Hexokinase 2 with cmpd 27, a 2-amido-6-benzenesulfonamide glucosamine

Campobasso, N., Zhao, B., Smallwood, A.

(2016) ACS Med Chem Lett 7: 217-222

Released	2016-03-30
Method	X-RAY DIFFRACTION 2.923 Å
Organisms	Homo sapiens
Macromolecule	Hexokinase-2 (protein)
Unique Ligands	603

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5HG1 \| pdb_00005hg1	Download File View File

Crystal Structure of Human Hexokinase 2 with cmpd 1, a C-2-substituted glucosamine

Campobasso, N., Zhao, B., Smallwood, A.

(2016) ACS Med Chem Lett 7: 217-222

Released	2016-03-30
Method	X-RAY DIFFRACTION 2.76 Å
Organisms	Homo sapiens
Macromolecule	Hexokinase-2 (protein)
Unique Ligands	62C, BG6, FLC

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6X9I \| pdb_00006x9i	Download File View File

Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA

Pathuri, S., Horton, J.R., Cheng, X.

(2021) Nat Cancer 2: 1002-1017

Released	2021-07-07
Method	X-RAY DIFFRACTION 2.2 Å
Organisms	Homo sapiens
Macromolecule	DNA (cytosine-5)-methyltransferase 1 (protein) DNA (5'-D(GPAPGPGPCP(5CM)PGPCPCPTPGPC)-3') (nucleic acid) DNA (5'-D(GPCPAPGPG)-R(P(PYO))-D(PGPGPCPCPTPC)-3') (nucleic acid)
Unique Ligands	EDO, GOL, SAH, ZN

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6X9J \| pdb_00006x9j	Download File View File

Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3830052

Pathuri, S., Horton, J.R., Cheng, X.

(2021) Nat Cancer 2: 1002-1017

Released	2021-07-07
Method	X-RAY DIFFRACTION 1.79 Å
Organisms	Homo sapiens
Macromolecule	DNA (cytosine-5)-methyltransferase 1 (protein) DNA (5'-D(GPAPGPGPCP(5CM)PGPCPCPTPGPC)-3') (nucleic acid) DNA (5'-D(GPCPAPGPG)-R(P(PYO))-D(PGPGPCPCPTPC)-3') (nucleic acid)
Unique Ligands	EDO, X52, ZN

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6X9K \| pdb_00006x9k	Download File View File

Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3685032A

Pathuri, S., Horton, J.R., Cheng, X.

(2021) Nat Cancer 2: 1002-1017

Released	2021-07-07
Method	X-RAY DIFFRACTION 2.65 Å
Organisms	Homo sapiens
Macromolecule	DNA (cytosine-5)-methyltransferase 1 (protein) DNA (5'-D(GPAPGPGPCP(5CM)PGPCPCPTPGPC)-3') (nucleic acid) DNA (5'-D(GPCPAPGPG)-R(P(PYO))-D(PGPGPCPCPTPC)-3') (nucleic acid)
Unique Ligands	EDO, UXM, ZN

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Structure Determination Methodology

Scientific Name of Source Organism

Taxonomy

Experimental Method

Polymer Entity Type

Refinement Resolution (Å)

Release Date

Enzyme Classification Name

Symmetry Type

SCOP Classification

1AYU | pdb_00001ayu

1AYV | pdb_00001ayv

1AYW | pdb_00001ayw

3NUN | pdb_00003nun

3NUS | pdb_00003nus

3NUU | pdb_00003nuu

3NUY | pdb_00003nuy

3QCQ | pdb_00003qcq

3QCS | pdb_00003qcs

3QCX | pdb_00003qcx

3QCY | pdb_00003qcy

3QD0 | pdb_00003qd0

3QD3 | pdb_00003qd3

3QD4 | pdb_00003qd4

4PIV | pdb_00004piv

5HEX | pdb_00005hex

5HFU | pdb_00005hfu

5HG1 | pdb_00005hg1

6X9I | pdb_00006x9i

6X9J | pdb_00006x9j

6X9K | pdb_00006x9k