Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

3G49

N-(Pyridin-2-yl) Arylsulfonamide Inhibitors of 11b-Hydroxysteroid Dehydrogenase Type 1: Discovery of PF-915275

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0005496	molecular_function	steroid binding
A	0005783	cellular_component	endoplasmic reticulum
A	0005789	cellular_component	endoplasmic reticulum membrane
A	0006629	biological_process	lipid metabolic process
A	0006706	biological_process	steroid catabolic process
A	0006713	biological_process	glucocorticoid catabolic process
A	0008202	biological_process	steroid metabolic process
A	0016491	molecular_function	oxidoreductase activity
A	0042803	molecular_function	protein homodimerization activity
A	0047022	molecular_function	7-beta-hydroxysteroid dehydrogenase (NADP+) activity
A	0050661	molecular_function	NADP binding
A	0070524	molecular_function	11-beta-hydroxysteroid dehydrogenase (NADP+) activity
A	0102196	molecular_function	cortisol dehydrogenase (NADP+) activity
B	0005496	molecular_function	steroid binding
B	0005783	cellular_component	endoplasmic reticulum
B	0005789	cellular_component	endoplasmic reticulum membrane
B	0006629	biological_process	lipid metabolic process
B	0006706	biological_process	steroid catabolic process
B	0006713	biological_process	glucocorticoid catabolic process
B	0008202	biological_process	steroid metabolic process
B	0016491	molecular_function	oxidoreductase activity
B	0042803	molecular_function	protein homodimerization activity
B	0047022	molecular_function	7-beta-hydroxysteroid dehydrogenase (NADP+) activity
B	0050661	molecular_function	NADP binding
B	0070524	molecular_function	11-beta-hydroxysteroid dehydrogenase (NADP+) activity
B	0102196	molecular_function	cortisol dehydrogenase (NADP+) activity
C	0005496	molecular_function	steroid binding
C	0005783	cellular_component	endoplasmic reticulum
C	0005789	cellular_component	endoplasmic reticulum membrane
C	0006629	biological_process	lipid metabolic process
C	0006706	biological_process	steroid catabolic process
C	0006713	biological_process	glucocorticoid catabolic process
C	0008202	biological_process	steroid metabolic process
C	0016491	molecular_function	oxidoreductase activity
C	0042803	molecular_function	protein homodimerization activity
C	0047022	molecular_function	7-beta-hydroxysteroid dehydrogenase (NADP+) activity
C	0050661	molecular_function	NADP binding
C	0070524	molecular_function	11-beta-hydroxysteroid dehydrogenase (NADP+) activity
C	0102196	molecular_function	cortisol dehydrogenase (NADP+) activity
D	0005496	molecular_function	steroid binding
D	0005783	cellular_component	endoplasmic reticulum
D	0005789	cellular_component	endoplasmic reticulum membrane
D	0006629	biological_process	lipid metabolic process
D	0006706	biological_process	steroid catabolic process
D	0006713	biological_process	glucocorticoid catabolic process
D	0008202	biological_process	steroid metabolic process
D	0016491	molecular_function	oxidoreductase activity
D	0042803	molecular_function	protein homodimerization activity
D	0047022	molecular_function	7-beta-hydroxysteroid dehydrogenase (NADP+) activity
D	0050661	molecular_function	NADP binding
D	0070524	molecular_function	11-beta-hydroxysteroid dehydrogenase (NADP+) activity
D	0102196	molecular_function	cortisol dehydrogenase (NADP+) activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	27
Details	BINDING SITE FOR RESIDUE NAP A 2002

Chain	Residue
A	GLY16
A	MET68
A	ASN94
A	HIS95
A	VAL96
A	VAL143
A	SER144
A	SER145
A	TYR158
A	LYS162
A	LEU190
A	SER18
A	GLY191
A	LEU192
A	ILE193
A	THR195
A	THR197
A	ALA198
A	3G42004
A	HOH2238
A	LYS19
A	GLY20
A	ILE21
A	ALA40
A	ARG41
A	SER42
A	SER67

site_id	AC2
Number of Residues	11
Details	BINDING SITE FOR RESIDUE 3G4 A 2004

Chain	Residue
A	ASN99
A	SER145
A	VAL146
A	ALA147
A	ILE155
A	TYR158
A	LEU190
A	GLY191
A	LEU192
A	TYR206
A	NAP2002

site_id	AC3
Number of Residues	30
Details	BINDING SITE FOR RESIDUE NAP B 2003

Chain	Residue
B	GLY279
B	SER281
B	GLY283
B	ILE284
B	ALA303
B	ARG304
B	SER305
B	GLY329
B	SER330
B	MET331
B	ASN357
B	HIS358
B	VAL359
B	TYR361
B	VAL406
B	SER407
B	SER408
B	TYR421
B	LYS425
B	LEU453
B	GLY454
B	LEU455
B	ILE456
B	THR458
B	THR460
B	ALA461
B	HOH2060
B	HOH2080
B	HOH2100
B	HOH2304

site_id	AC4
Number of Residues	27
Details	BINDING SITE FOR RESIDUE NAP C 2000

Chain	Residue
C	GLY542
C	SER544
C	LYS545
C	GLY546
C	ILE547
C	ALA566
C	ARG567
C	SER568
C	SER593
C	MET594
C	ASN620
C	HIS621
C	VAL622
C	VAL669
C	SER670
C	SER671
C	TYR684
C	LYS688
C	LEU716
C	GLY717
C	LEU718
C	ILE719
C	THR721
C	THR723
C	ALA724
C	HOH2093
C	HOH2169

site_id	AC5
Number of Residues	28
Details	BINDING SITE FOR RESIDUE NAP D 2001

Chain	Residue
D	ILE810
D	ARG830
D	SER831
D	GLY855
D	SER856
D	MET857
D	ASN883
D	HIS884
D	VAL885
D	VAL932
D	SER933
D	SER934
D	TYR947
D	LYS951
D	LEU979
D	GLY980
D	LEU981
D	ILE982
D	THR984
D	THR986
D	ALA987
D	3G42007
D	HOH2141
D	HOH2351
D	GLY805
D	SER807
D	LYS808
D	GLY809

site_id	AC6
Number of Residues	13
Details	BINDING SITE FOR RESIDUE 3G4 D 2007

Chain	Residue
D	VAL885
D	ASN888
D	SER934
D	VAL935
D	ALA936
D	TYR941
D	ILE944
D	TYR947
D	LEU979
D	GLY980
D	LEU981
D	TYR995
D	NAP2001

Functional Information from PROSITE/UniProt

site_id	PS00061
Number of Residues	29
Details	ADH_SHORT Short-chain dehydrogenases/reductases family signature. SvagkityplIapYSASKFALdGFFsTLR

Chain	Residue	Details
A	SER145-ARG173

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	4
Details	Active site: {"description":"Proton acceptor","evidences":[{"source":"PROSITE-ProRule","id":"PRU10001","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

site_id	SWS_FT_FI2
Number of Residues	156
Details	Binding site: {"evidences":[{"source":"PubMed","id":"15542590","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19473839","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19507261","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

site_id	SWS_FT_FI3
Number of Residues	4
Details	Binding site: {"evidences":[{"evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

site_id	SWS_FT_FI4
Number of Residues	4
Details	Glycosylation: {"description":"N-linked (GlcNAc...) asparagine","evidences":[{"evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

Catalytic Information from CSA

site_id	CSA1
Number of Residues	3
Details	Annotated By Reference To The Literature 1eq2

Chain	Residue	Details
A	SER145
A	TYR158
A	LYS162

site_id	CSA10
Number of Residues	2
Details	Annotated By Reference To The Literature 1eq2

Chain	Residue	Details
B	LYS425
B	ILE418

site_id	CSA11
Number of Residues	2
Details	Annotated By Reference To The Literature 1eq2

Chain	Residue	Details
C	ILE681
C	LYS688

site_id	CSA12
Number of Residues	2
Details	Annotated By Reference To The Literature 1eq2

Chain	Residue	Details
D	LYS951
D	ILE944

site_id	CSA13
Number of Residues	2
Details	Annotated By Reference To The Literature 1eq2

Chain	Residue	Details
A	TYR158
A	LYS162

site_id	CSA14
Number of Residues	2
Details	Annotated By Reference To The Literature 1eq2

Chain	Residue	Details
B	TYR421
B	LYS425

site_id	CSA15
Number of Residues	2
Details	Annotated By Reference To The Literature 1eq2

Chain	Residue	Details
C	TYR684
C	LYS688

site_id	CSA16
Number of Residues	2
Details	Annotated By Reference To The Literature 1eq2

Chain	Residue	Details
D	LYS951
D	TYR947

site_id	CSA2
Number of Residues	3
Details	Annotated By Reference To The Literature 1eq2

Chain	Residue	Details
B	SER408
B	TYR421
B	LYS425

site_id	CSA3
Number of Residues	3
Details	Annotated By Reference To The Literature 1eq2

Chain	Residue	Details
C	SER671
C	TYR684
C	LYS688

site_id	CSA4
Number of Residues	3
Details	Annotated By Reference To The Literature 1eq2

Chain	Residue	Details
D	LYS951
D	SER934
D	TYR947

site_id	CSA5
Number of Residues	4
Details	Annotated By Reference To The Literature 1eq2

Chain	Residue	Details
A	ASN118
A	SER145
A	TYR158
A	LYS162

site_id	CSA6
Number of Residues	4
Details	Annotated By Reference To The Literature 1eq2

Chain	Residue	Details
B	TYR421
B	SER408
B	ASN381
B	LYS425

site_id	CSA7
Number of Residues	4
Details	Annotated By Reference To The Literature 1eq2

Chain	Residue	Details
C	ASN644
C	SER671
C	TYR684
C	LYS688

site_id	CSA8
Number of Residues	4
Details	Annotated By Reference To The Literature 1eq2

Chain	Residue	Details
D	LYS951
D	TYR947
D	ASN907
D	SER934

site_id	CSA9
Number of Residues	2
Details	Annotated By Reference To The Literature 1eq2

Chain	Residue	Details
A	ILE155
A	LYS162

		Sequence (fasta)
		PDBx/mmCIF
		PDBML format (no-atom)
		PDB format (full)
		Validation report (PDF)
		EDMap 2fo-fc (MTZ)