6NVC

Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with fragment analogue 6

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0000287	molecular_function	magnesium ion binding
A	0004141	molecular_function	dethiobiotin synthase activity
A	0005524	molecular_function	ATP binding
A	0005737	cellular_component	cytoplasm
A	0005829	cellular_component	cytosol
A	0009102	biological_process	biotin biosynthetic process
A	0016874	molecular_function	ligase activity
A	0046872	molecular_function	metal ion binding
B	0000287	molecular_function	magnesium ion binding
B	0004141	molecular_function	dethiobiotin synthase activity
B	0005524	molecular_function	ATP binding
B	0005737	cellular_component	cytoplasm
B	0005829	cellular_component	cytosol
B	0009102	biological_process	biotin biosynthetic process
B	0016874	molecular_function	ligase activity
B	0046872	molecular_function	metal ion binding
C	0000287	molecular_function	magnesium ion binding
C	0004141	molecular_function	dethiobiotin synthase activity
C	0005524	molecular_function	ATP binding
C	0005737	cellular_component	cytoplasm
C	0005829	cellular_component	cytosol
C	0009102	biological_process	biotin biosynthetic process
C	0016874	molecular_function	ligase activity
C	0046872	molecular_function	metal ion binding
D	0000287	molecular_function	magnesium ion binding
D	0004141	molecular_function	dethiobiotin synthase activity
D	0005524	molecular_function	ATP binding
D	0005737	cellular_component	cytoplasm
D	0005829	cellular_component	cytosol
D	0009102	biological_process	biotin biosynthetic process
D	0016874	molecular_function	ligase activity
D	0046872	molecular_function	metal ion binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	9
Details	binding site for residue SO4 A 301

Chain	Residue
A	GLY12
A	VAL13
A	GLY14
A	LYS15
A	THR16
A	HOH411
A	HOH483
B	L67401
B	HOH515

---

site_id	AC2
Number of Residues	21
Details	binding site for residue L67 B 401

Chain	Residue
A	THR11
A	LYS15
A	LYS37
A	THR41
A	ASP47
A	MET72
A	ALA73
A	PRO74
A	GLY111
A	VAL115
A	SO4301
A	HOH480
B	LEU143
B	GLY144
B	THR145
B	LEU146
B	ASN147
B	HOH515
B	HOH518
B	HOH521
B	HOH554

---

site_id	AC3
Number of Residues	8
Details	binding site for residue SO4 B 402

Chain	Residue
B	GLY12
B	VAL13
B	GLY14
B	LYS15
B	THR16
B	L67403
B	HOH501
B	HOH526

---

site_id	AC4
Number of Residues	19
Details	binding site for residue L67 B 403

Chain	Residue
A	LEU143
A	GLY144
A	THR145
A	LEU146
A	ASN147
A	HOH437
B	THR11
B	LYS15
B	LYS37
B	THR41
B	ARG45
B	ASP47
B	PRO71
B	ALA110
B	GLY111
B	SO4402
B	HOH503
B	HOH526
B	HOH557

---

site_id	AC5
Number of Residues	9
Details	binding site for residue SO4 C 301

Chain	Residue
C	GLY12
C	VAL13
C	GLY14
C	LYS15
C	THR16
C	GLU108
C	L67302
C	HOH409
C	HOH458

---

site_id	AC6
Number of Residues	23
Details	binding site for residue L67 C 302

Chain	Residue
C	THR11
C	LYS15
C	LYS37
C	THR41
C	ARG45
C	ASP47
C	MET72
C	ALA73
C	PRO74
C	ALA110
C	GLY111
C	VAL115
C	SO4301
C	HOH409
C	HOH420
C	HOH429
C	HOH453
C	HOH469
D	LEU143
D	GLY144
D	THR145
D	LEU146
D	ASN147

---

site_id	AC7
Number of Residues	21
Details	binding site for residue L67 C 303

Chain	Residue
D	THR41
D	ASP47
D	PRO71
D	MET72
D	ALA73
D	PRO74
D	ALA110
D	GLY111
D	VAL115
D	SO4301
D	HOH427
C	LEU143
C	GLY144
C	THR145
C	LEU146
C	ASN147
C	HOH417
C	HOH419
D	THR11
D	LYS15
D	LYS37

---

site_id	AC8
Number of Residues	7
Details	binding site for residue SO4 D 301

Chain	Residue
C	L67303
D	GLY12
D	VAL13
D	GLY14
D	LYS15
D	THR16
D	HOH427

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	4
Details	ACT_SITE: ACT_SITE => ECO:0000255|HAMAP-Rule:MF_00336

Chain	Residue	Details
A	LYS37
B	LYS37
C	LYS37
D	LYS37

---

site_id	SWS_FT_FI2
Number of Residues	8
Details	BINDING: BINDING => ECO:0000269|PubMed:25801336, ECO:0000269|PubMed:30289406, ECO:0000269|DOI:10.1021/acscatal.8b03475, ECO:0007744|PDB:4WOP, ECO:0007744|PDB:6CVE, ECO:0007744|PDB:6CVF, ECO:0007744|PDB:6E05, ECO:0007744|PDB:6E06

Chain	Residue	Details
A	THR11
A	PRO197
B	THR11
B	PRO197
C	THR11
C	PRO197
D	THR11
D	PRO197

---

site_id	SWS_FT_FI3
Number of Residues	12
Details	BINDING: BINDING => ECO:0000255|HAMAP-Rule:MF_00336, ECO:0000269|PubMed:20565114, ECO:0000269|PubMed:30289406, ECO:0000269|DOI:10.1021/acscatal.8b03475, ECO:0007744|PDB:3FPA, ECO:0007744|PDB:6CVE, ECO:0007744|PDB:6CVF, ECO:0007744|PDB:6CVV, ECO:0007744|PDB:6CZB, ECO:0007744|PDB:6CZC, ECO:0007744|PDB:6CZD, ECO:0007744|PDB:6CZE, ECO:0007744|PDB:6E05, ECO:0007744|PDB:6E06

Chain	Residue	Details
A	THR16
D	THR16
D	ASP49
D	GLU108
A	ASP49
A	GLU108
B	THR16
B	ASP49
B	GLU108
C	THR16
C	ASP49
C	GLU108

---

site_id	SWS_FT_FI4
Number of Residues	4
Details	BINDING: BINDING => ECO:0000269|PubMed:20565114, ECO:0000269|DOI:10.1021/acscatal.8b03475, ECO:0007744|PDB:3FMF, ECO:0007744|PDB:3FMI, ECO:0007744|PDB:6CVE

Chain	Residue	Details
A	LYS37
B	LYS37
C	LYS37
D	LYS37

---

site_id	SWS_FT_FI5
Number of Residues	4
Details	BINDING: BINDING => ECO:0000255|HAMAP-Rule:MF_00336

Chain	Residue	Details
A	THR41
B	THR41
C	THR41
D	THR41

---

site_id	SWS_FT_FI6
Number of Residues	4
Details	BINDING: BINDING => ECO:0000269|PubMed:20565114, ECO:0000269|DOI:10.1021/acscatal.8b03475, ECO:0007744|PDB:3FMF, ECO:0007744|PDB:3FMI, ECO:0007744|PDB:3FPA, ECO:0007744|PDB:6CVE

Chain	Residue	Details
A	GLY144
B	GLY144
C	GLY144
D	GLY144

---

site_id	SWS_FT_FI7
Number of Residues	4
Details	BINDING: BINDING => ECO:0000269|PubMed:30289406, ECO:0000269|DOI:10.1021/acscatal.8b03475, ECO:0007744|PDB:6CVE, ECO:0007744|PDB:6CVF, ECO:0007744|PDB:6CVU, ECO:0007744|PDB:6E05, ECO:0007744|PDB:6E06

Chain	Residue	Details
A	GLY169
B	GLY169
C	GLY169
D	GLY169

---