3M8C

Crystal Structure of Ketosteroid Isomerase D99N from Pseudomonas Testosteroni (tKSI) with Equilenin Bound

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004769	molecular_function	steroid Delta-isomerase activity
A	0006629	biological_process	lipid metabolic process
A	0008202	biological_process	steroid metabolic process
A	0016853	molecular_function	isomerase activity
B	0004769	molecular_function	steroid Delta-isomerase activity
B	0006629	biological_process	lipid metabolic process
B	0008202	biological_process	steroid metabolic process
B	0016853	molecular_function	isomerase activity
C	0004769	molecular_function	steroid Delta-isomerase activity
C	0006629	biological_process	lipid metabolic process
C	0008202	biological_process	steroid metabolic process
C	0016853	molecular_function	isomerase activity
D	0004769	molecular_function	steroid Delta-isomerase activity
D	0006629	biological_process	lipid metabolic process
D	0008202	biological_process	steroid metabolic process
D	0016853	molecular_function	isomerase activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL A 126

Chain	Residue
A	GLU87
A	TYR88
A	GLN89
A	GLY90
A	HOH493
A	HOH561

---

site_id	AC2
Number of Residues	4
Details	BINDING SITE FOR RESIDUE GOL A 127

Chain	Residue
B	ARG113
A	HIS100
A	ARG113
B	HIS100

---

site_id	AC3
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 A 128

Chain	Residue
A	HIS6
A	ARG13
A	HOH350

---

site_id	AC4
Number of Residues	2
Details	BINDING SITE FOR RESIDUE SO4 A 129

Chain	Residue
A	HIS122
A	ALA123

---

site_id	AC5
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 A 130

Chain	Residue
A	ASN104
A	GLY105
A	HOH547

---

site_id	AC6
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 B 126

Chain	Residue
B	ASN104
B	GLY105
B	HOH311

---

site_id	AC7
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 B 127

Chain	Residue
B	ARG91
B	ALA123
B	HOH152
B	HOH294
D	ARG91
D	THR93

---

site_id	AC8
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 B 128

Chain	Residue
B	ARG102
B	SER111
B	HOH362

---

site_id	AC9
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 B 129

Chain	Residue
B	ILE121
B	HIS122
B	ALA123
B	HOH367

---

site_id	BC1
Number of Residues	12
Details	BINDING SITE FOR RESIDUE EQU B 130

Chain	Residue
B	TYR14
B	LEU18
B	ASP38
B	PHE54
B	PHE86
B	ASN99
B	MET112
B	PHE116
B	HOH237
D	TYR88
D	GLN89
D	ARG91

---

site_id	BC2
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 C 126

Chain	Residue
B	HIS6
B	ARG13
C	HOH249
C	HOH304

---

site_id	BC3
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 C 127

Chain	Residue
C	HIS6
C	ARG13
C	HOH513

---

site_id	BC4
Number of Residues	2
Details	BINDING SITE FOR RESIDUE SO4 C 128

Chain	Residue
C	HIS122
C	ALA123

---

site_id	BC5
Number of Residues	13
Details	BINDING SITE FOR RESIDUE EQU C 129

Chain	Residue
A	TYR88
A	GLN89
A	ARG91
A	HOH134
C	TYR14
C	LEU18
C	PHE54
C	VAL84
C	PHE86
C	VAL95
C	ASN99
C	MET112
C	PHE116

---

site_id	BC6
Number of Residues	2
Details	BINDING SITE FOR RESIDUE SO4 D 126

Chain	Residue
D	HIS122
D	ALA123

---

site_id	BC7
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 D 127

Chain	Residue
D	HIS6
D	ARG13
D	HOH407

---

site_id	BC8
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 D 128

Chain	Residue
D	ASN104
D	GLY105
D	HOH354

---

site_id	BC9
Number of Residues	12
Details	BINDING SITE FOR RESIDUE EQU D 129

Chain	Residue
B	TYR88
B	GLN89
D	TYR14
D	LEU18
D	ASP38
D	PHE54
D	VAL84
D	PHE86
D	ASN99
D	MET112
D	PHE116
D	HOH138

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	4
Details	Active site: {"description":"Proton donor"}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	4
Details	Active site: {"description":"Proton acceptor","evidences":[{"source":"PubMed","id":"3480517","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	4
Details	Binding site: {}

Chain

Residue

Details

---