Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

4C3Y

Crystal structure of 3-ketosteroid delta1-dehydrogenase from Rhodococcus erythropolis SQ1 in complex with 1,4-androstadiene-3,17- dione

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0000166	molecular_function	nucleotide binding
A	0008202	biological_process	steroid metabolic process
A	0016491	molecular_function	oxidoreductase activity
A	0033765	molecular_function	steroid dehydrogenase activity, acting on the CH-CH group of donors
A	0047571	molecular_function	3-oxosteroid 1-dehydrogenase activity
B	0000166	molecular_function	nucleotide binding
B	0008202	biological_process	steroid metabolic process
B	0016491	molecular_function	oxidoreductase activity
B	0033765	molecular_function	steroid dehydrogenase activity, acting on the CH-CH group of donors
B	0047571	molecular_function	3-oxosteroid 1-dehydrogenase activity
C	0000166	molecular_function	nucleotide binding
C	0008202	biological_process	steroid metabolic process
C	0016491	molecular_function	oxidoreductase activity
C	0033765	molecular_function	steroid dehydrogenase activity, acting on the CH-CH group of donors
C	0047571	molecular_function	3-oxosteroid 1-dehydrogenase activity
D	0000166	molecular_function	nucleotide binding
D	0008202	biological_process	steroid metabolic process
D	0016491	molecular_function	oxidoreductase activity
D	0033765	molecular_function	steroid dehydrogenase activity, acting on the CH-CH group of donors
D	0047571	molecular_function	3-oxosteroid 1-dehydrogenase activity
E	0000166	molecular_function	nucleotide binding
E	0008202	biological_process	steroid metabolic process
E	0016491	molecular_function	oxidoreductase activity
E	0033765	molecular_function	steroid dehydrogenase activity, acting on the CH-CH group of donors
E	0047571	molecular_function	3-oxosteroid 1-dehydrogenase activity
F	0000166	molecular_function	nucleotide binding
F	0008202	biological_process	steroid metabolic process
F	0016491	molecular_function	oxidoreductase activity
F	0033765	molecular_function	steroid dehydrogenase activity, acting on the CH-CH group of donors
F	0047571	molecular_function	3-oxosteroid 1-dehydrogenase activity
G	0000166	molecular_function	nucleotide binding
G	0008202	biological_process	steroid metabolic process
G	0016491	molecular_function	oxidoreductase activity
G	0033765	molecular_function	steroid dehydrogenase activity, acting on the CH-CH group of donors
G	0047571	molecular_function	3-oxosteroid 1-dehydrogenase activity
H	0000166	molecular_function	nucleotide binding
H	0008202	biological_process	steroid metabolic process
H	0016491	molecular_function	oxidoreductase activity
H	0033765	molecular_function	steroid dehydrogenase activity, acting on the CH-CH group of donors
H	0047571	molecular_function	3-oxosteroid 1-dehydrogenase activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	34
Details	BINDING SITE FOR RESIDUE FAD A 551

Chain	Residue
A	VAL13
A	THR45
A	SER46
A	SER49
A	GLY50
A	ALA51
A	SER52
A	SER193
A	VAL194
A	LEU195
A	ALA229
A	GLY14
A	GLY230
A	MET252
A	ALA257
A	ASN258
A	ASP261
A	LEU447
A	ASN477
A	GLY491
A	PRO493
A	LEU494
A	GLY16
A	ANB601
A	HOH2003
A	HOH2004
A	HOH2010
A	HOH2133
A	LEU36
A	GLU37
A	LYS38
A	THR39
A	GLY43
A	GLY44

site_id	AC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE NA A 561

Chain	Residue
A	ASP154
A	GLN155
A	GLN160
B	ASP154
B	GLN155
B	GLN160

site_id	AC3
Number of Residues	11
Details	BINDING SITE FOR RESIDUE PG4 A 581

Chain	Residue
A	PRO139
A	ALA146
A	GLY147
A	HIS162
A	ALA163
A	PRO164
A	GLY165
A	HOH2225
A	HOH2227
B	ARG299
B	GLU345

site_id	AC4
Number of Residues	7
Details	BINDING SITE FOR RESIDUE ANB A 601

Chain	Residue
A	PHE116
A	TYR318
A	TYR487
A	PRO490
A	GLY491
A	FAD551
B	PG4581

site_id	AC5
Number of Residues	36
Details	BINDING SITE FOR RESIDUE FAD B 551

Chain	Residue
B	VAL13
B	GLY14
B	GLY16
B	LEU36
B	GLU37
B	LYS38
B	GLY43
B	GLY44
B	THR45
B	SER46
B	TYR48
B	SER49
B	GLY50
B	ALA51
B	SER52
B	SER193
B	VAL194
B	LEU195
B	ALA229
B	GLY230
B	MET252
B	ALA257
B	ASN258
B	ASP261
B	TRP280
B	LEU447
B	ASN477
B	GLY491
B	PRO493
B	LEU494
B	ANB601
B	HOH2003
B	HOH2004
B	HOH2085
B	HOH2088
B	HOH2100

site_id	AC6
Number of Residues	7
Details	BINDING SITE FOR RESIDUE PG4 B 581

Chain	Residue
B	GLY165
B	HOH2200
A	ANB601
B	PRO139
B	HIS162
B	ALA163
B	PRO164

site_id	AC7
Number of Residues	8
Details	BINDING SITE FOR RESIDUE ANB B 601

Chain	Residue
A	PRO164
B	PHE116
B	TYR318
B	TYR487
B	PRO490
B	GLY491
B	FAD551
B	HOH2201

site_id	AC8
Number of Residues	34
Details	BINDING SITE FOR RESIDUE FAD C 551

Chain	Residue
C	VAL13
C	GLY14
C	GLY16
C	LEU36
C	GLU37
C	LYS38
C	THR39
C	GLY43
C	GLY44
C	THR45
C	SER46
C	SER49
C	GLY50
C	ALA51
C	SER52
C	SER193
C	VAL194
C	LEU195
C	ALA229
C	GLY230
C	MET252
C	ALA257
C	ASN258
C	ASP261
C	LEU447
C	ASN477
C	GLY491
C	PRO493
C	LEU494
C	ANB601
C	HOH2003
C	HOH2004
C	HOH2007
C	HOH2078

site_id	AC9
Number of Residues	6
Details	BINDING SITE FOR RESIDUE NA C 561

Chain	Residue
C	ASP154
C	GLN155
C	GLN160
D	ASP154
D	GLN155
D	GLN160

site_id	BC1
Number of Residues	8
Details	BINDING SITE FOR RESIDUE ANB C 601

Chain	Residue
C	PHE116
C	TYR318
C	TYR487
C	PRO490
C	GLY491
C	FAD551
C	HOH2139
D	PRO164

site_id	BC2
Number of Residues	34
Details	BINDING SITE FOR RESIDUE FAD D 551

Chain	Residue
D	VAL13
D	GLY14
D	GLY16
D	LEU36
D	GLU37
D	LYS38
D	GLY43
D	GLY44
D	THR45
D	SER46
D	TYR48
D	SER49
D	GLY50
D	ALA51
D	SER52
D	SER193
D	VAL194
D	LEU195
D	ALA229
D	GLY230
D	MET252
D	ALA257
D	ASN258
D	ASP261
D	LEU447
D	ASN477
D	GLY491
D	PRO493
D	LEU494
D	ANB601
D	HOH2004
D	HOH2005
D	HOH2008
D	HOH2080

site_id	BC3
Number of Residues	8
Details	BINDING SITE FOR RESIDUE PG4 D 581

Chain	Residue
C	ARG299
D	PRO139
D	ALA146
D	HIS162
D	ALA163
D	PRO164
D	GLY165
D	HOH2180

site_id	BC4
Number of Residues	7
Details	BINDING SITE FOR RESIDUE ANB D 601

Chain	Residue
C	PRO164
D	SER52
D	TYR318
D	TYR487
D	PRO490
D	GLY491
D	FAD551

site_id	BC5
Number of Residues	34
Details	BINDING SITE FOR RESIDUE FAD E 551

Chain	Residue
E	VAL13
E	GLY14
E	GLY16
E	LEU36
E	GLU37
E	LYS38
E	THR39
E	GLY43
E	GLY44
E	THR45
E	SER46
E	TYR48
E	SER49
E	GLY50
E	ALA51
E	SER52
E	LEU153
E	SER193
E	LEU195
E	ALA229
E	GLY230
E	MET252
E	ALA257
E	ASN258
E	ASP261
E	LEU447
E	ASN477
E	GLY491
E	PRO493
E	LEU494
E	ANB601
E	HOH2001
E	HOH2002
E	HOH2100

site_id	BC6
Number of Residues	6
Details	BINDING SITE FOR RESIDUE NA E 561

Chain	Residue
E	ASP154
E	GLN155
E	GLN160
F	ASP154
F	GLN155
F	GLN160

site_id	BC7
Number of Residues	4
Details	BINDING SITE FOR RESIDUE PG4 E 581

Chain	Residue
E	PRO139
E	GLY143
E	ALA163
E	PRO164

site_id	BC8
Number of Residues	9
Details	BINDING SITE FOR RESIDUE ANB E 601

Chain	Residue
E	PHE116
E	TYR119
E	TYR318
E	TYR487
E	PRO490
E	GLY491
E	FAD551
E	HOH2190
F	PRO164

site_id	BC9
Number of Residues	34
Details	BINDING SITE FOR RESIDUE FAD F 551

Chain	Residue
F	VAL13
F	GLY14
F	GLY16
F	LEU36
F	GLU37
F	LYS38
F	GLY43
F	GLY44
F	THR45
F	SER46
F	SER49
F	GLY50
F	ALA51
F	SER52
F	SER193
F	VAL194
F	LEU195
F	ALA229
F	GLY230
F	MET252
F	ALA257
F	ASN258
F	ASP261
F	LEU447
F	ASN477
F	GLY491
F	PRO493
F	LEU494
F	ANB601
F	HOH2003
F	HOH2004
F	HOH2007
F	HOH2009
F	HOH2074

site_id	CC1
Number of Residues	6
Details	BINDING SITE FOR RESIDUE PG4 F 581

Chain	Residue
F	PRO139
F	HIS162
F	ALA163
F	PRO164
F	GLY165
F	HOH2134

site_id	CC2
Number of Residues	8
Details	BINDING SITE FOR RESIDUE ANB F 601

Chain	Residue
E	PRO164
F	SER52
F	PHE116
F	TYR318
F	TYR487
F	PRO490
F	GLY491
F	FAD551

site_id	CC3
Number of Residues	35
Details	BINDING SITE FOR RESIDUE FAD G 551

Chain	Residue
G	VAL13
G	GLY14
G	GLY16
G	LEU36
G	GLU37
G	LYS38
G	GLY43
G	GLY44
G	THR45
G	SER46
G	TYR48
G	SER49
G	GLY50
G	ALA51
G	SER52
G	SER193
G	VAL194
G	LEU195
G	ALA229
G	GLY230
G	MET252
G	ALA257
G	ASN258
G	ASP261
G	LEU447
G	ASN477
G	GLY491
G	PRO493
G	LEU494
G	ANB601
G	HOH2002
G	HOH2003
G	HOH2008
G	HOH2085
G	HOH2100

site_id	CC4
Number of Residues	6
Details	BINDING SITE FOR RESIDUE NA G 561

Chain	Residue
G	ASP154
G	GLN155
G	GLN160
H	ASP154
H	GLN155
H	GLN160

site_id	CC5
Number of Residues	7
Details	BINDING SITE FOR RESIDUE ANB G 601

Chain	Residue
G	PHE116
G	TYR318
G	TYR487
G	PRO490
G	GLY491
G	FAD551
H	PRO164

site_id	CC6
Number of Residues	35
Details	BINDING SITE FOR RESIDUE FAD H 551

Chain	Residue
H	VAL13
H	GLY14
H	GLY16
H	LEU36
H	GLU37
H	LYS38
H	THR39
H	GLY43
H	GLY44
H	THR45
H	SER46
H	SER49
H	GLY50
H	ALA51
H	SER52
H	SER193
H	VAL194
H	LEU195
H	ALA229
H	GLY230
H	MET252
H	ALA257
H	ASN258
H	ASP261
H	LEU447
H	GLY476
H	ASN477
H	GLY491
H	PRO493
H	LEU494
H	ANB601
H	HOH2004
H	HOH2005
H	HOH2075
H	HOH2086

site_id	CC7
Number of Residues	7
Details	BINDING SITE FOR RESIDUE PG4 H 581

Chain	Residue
G	GLU345
G	ILE352
H	PRO139
H	HIS162
H	ALA163
H	PRO164
H	GLY165

site_id	CC8
Number of Residues	7
Details	BINDING SITE FOR RESIDUE ANB H 601

Chain	Residue
H	SER52
H	PHE294
H	TYR318
H	TYR487
H	PRO490
H	GLY491
H	FAD551

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