4OB1

Crystal Structure of Nitrile Hydratase from Pseudonocardia thermophila bound to Butaneboronic Acid via Co-crystallization

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Cobalt-containing nitrile hydratase subunit alpha	polymer	290	33060.9	1	UniProt (Q7SID2) Pfam (PF02979)	Pseudonocardia thermophila	L-NHase, L-nitrilase
2	B (B)	Cobalt-containing nitrile hydratase subunit beta	polymer	233	26583.6	1	UniProt (Q7SID3) Pfam (PF21006) Pfam (PF02211)	Pseudonocardia thermophila	L-NHase, L-nitrilase
3	C (A)	COBALT (II) ION	non-polymer		58.9	1	Chemie (CO)
4	D (A)	1-BUTANE BORONIC ACID	non-polymer		101.9	1	Chemie (BUB)
5	E, F (A, B)	water	water		18.0	748	Chemie (HOH)

Sequence modifications

A: 1 - 204 (UniProt: Q7SID2)

PDB	External Database	Details
Met -79	-	initiating methionine
Thr -78	-	expression tag
Glu -77	-	expression tag
Asn -76	-	expression tag
Ile -75	-	expression tag
Leu -74	-	expression tag
Arg -73	-	expression tag
Lys -72	-	expression tag
Ser -71	-	expression tag
Asp -70	-	expression tag
Glu -69	-	expression tag
Glu -68	-	expression tag
Ile -67	-	expression tag
Gln -66	-	expression tag
Lys -65	-	expression tag
Glu -64	-	expression tag
Ile -63	-	expression tag
Thr -62	-	expression tag
Ala -61	-	expression tag
Arg -60	-	expression tag
Val -59	-	expression tag
Lys -58	-	expression tag
Ala -57	-	expression tag
Leu -56	-	expression tag
Glu -55	-	expression tag
Ser -54	-	expression tag
Met -53	-	expression tag
Leu -52	-	expression tag
Ile -51	-	expression tag
Glu -50	-	expression tag
Gln -49	-	expression tag
Gly -48	-	expression tag
Ile -47	-	expression tag
Leu -46	-	expression tag
Thr -45	-	expression tag
Thr -44	-	expression tag
Ser -43	-	expression tag
Met -42	-	expression tag
Ile -41	-	expression tag
Asp -40	-	expression tag
Arg -39	-	expression tag
Met -38	-	expression tag
Ala -37	-	expression tag
Glu -36	-	expression tag
Ile -35	-	expression tag
Tyr -34	-	expression tag
Glu -33	-	expression tag
Asn -32	-	expression tag
Glu -31	-	expression tag
Val -30	-	expression tag
Gly -29	-	expression tag
Pro -28	-	expression tag
His -27	-	expression tag
Leu -26	-	expression tag
Gly -25	-	expression tag
Ala -24	-	expression tag
Lys -23	-	expression tag
Val -22	-	expression tag
Val -21	-	expression tag
Val -20	-	expression tag
Lys -19	-	expression tag
Ala -18	-	expression tag
Trp -17	-	expression tag
Thr -16	-	expression tag
Asp -15	-	expression tag
Pro -14	-	expression tag
Glu -13	-	expression tag
Phe -12	-	expression tag
Lys -11	-	expression tag
Lys -10	-	expression tag
Arg -9	-	expression tag
Leu -8	-	expression tag
Leu -7	-	expression tag
Ala -6	-	expression tag
Asp -5	-	expression tag
Gly -4	-	expression tag
Thr -3	-	expression tag
Glu -2	-	expression tag
Ala -1	-	expression tag
Cys 0	-	expression tag
His 205	-	expression tag
His 206	-	expression tag
His 207	-	expression tag
His 208	-	expression tag
His 209	-	expression tag
His 210	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	59644.5
Non-Polymers*	Number of molecules	2
	Total formula weight	160.9
All*	Total formula weight	59805.4

*Water molecules are not included.