7NEX

Crystal structure of alpha Carbonic anhydrase from Schistosoma mansoni bound to 1-(4-fluorophenyl)-3-(4-sulfamoylph enyl)thiourea

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Carbonic anhydrase	polymer	332	37931.5	2	UniProt (A0A3Q0KSG2) Pfam (PF00194) In PDB	Schistosoma mansoni (Blood fluke)
2	G, C, D	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	3	In PDB GlyTouCan (G42666HT)
3	A, B	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	2	Chemie (NAG)
4	A, B	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
5	A	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
6	A, B	4-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfonamide	non-polymer		325.4	2	Chemie (8JS)
7		water	water		18.0	280	Chemie (HOH)

Sequence modifications

A, B: 21 - 298 (UniProt: A0A3Q0KSG2)

PDB	External Database	Details
Met -8	-	initiating methionine
Glu -7	-	expression tag
Thr -6	-	expression tag
Asp -5	-	expression tag
Thr -4	-	expression tag
Leu -3	-	expression tag
Leu -2	-	expression tag
Leu -1	-	expression tag
Trp 0	-	expression tag
Val 1	-	expression tag
Leu 2	-	expression tag
Leu 3	-	expression tag
Leu 4	-	expression tag
Trp 5	-	expression tag
Val 6	-	expression tag
Pro 7	-	expression tag
Gly 8	-	expression tag
Ser 9	-	expression tag
Thr 10	-	expression tag
Gly 11	-	expression tag
Asp 12	-	expression tag
Ala 13	-	expression tag
Ala 14	-	expression tag
Gln 15	-	expression tag
Pro 16	-	expression tag
Ala 17	-	expression tag
Arg 18	-	expression tag
Arg 19	-	expression tag
Ala 20	-	expression tag
Arg 299	-	expression tag
Gly 300	-	expression tag
Gly 301	-	expression tag
Pro 302	-	expression tag
Glu 303	-	expression tag
Gln 304	-	expression tag
Lys 305	-	expression tag
Leu 306	-	expression tag
Ile 307	-	expression tag
Ser 308	-	expression tag
Glu 309	-	expression tag
Glu 310	-	expression tag
Asp 311	-	expression tag
Leu 312	-	expression tag
Asn 313	-	expression tag
Ser 314	-	expression tag
Ala 315	-	expression tag
Val 316	-	expression tag
Asp 317	-	expression tag
His 318	-	expression tag
His 319	-	expression tag
His 320	-	expression tag
His 321	-	expression tag
His 322	-	expression tag
His 323	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	75863.0
Branched	Number of molecules	3
	Total formula weight	1273.2
Non-Polymers*	Number of molecules	7
	Total formula weight	1316.1
All*	Total formula weight	78452.3

*Water molecules are not included.