4OB2

Crystal Structure of Nitrile Hydratase from Pseudonocardia thermophila bound to Butaneboronic Acid via Crystal Soaking

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0003824	molecular_function	catalytic activity
A	0005515	molecular_function	protein binding
A	0016829	molecular_function	lyase activity
A	0018822	molecular_function	nitrile hydratase activity
A	0046872	molecular_function	metal ion binding
A	0046914	molecular_function	transition metal ion binding
A	0050897	molecular_function	cobalt ion binding
A	0050899	biological_process	nitrile catabolic process
B	0005515	molecular_function	protein binding
B	0016829	molecular_function	lyase activity
B	0018822	molecular_function	nitrile hydratase activity
B	0046914	molecular_function	transition metal ion binding
B	0050899	biological_process	nitrile catabolic process

Functional Information from PDB Data

site_id	AC1
Number of Residues	6
Details	BINDING SITE FOR RESIDUE BUB A 301

Chain	Residue
A	CSD111
A	SER112
A	CYS113
A	ARG167
A	CO302
B	ARG52

---

site_id	AC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE CO A 302

Chain	Residue
A	CYS113
A	BUB301
A	CYS108
A	CSD111
A	SER112

---

site_id	AC3
Number of Residues	9
Details	BINDING SITE FOR RESIDUE GOL A 303

Chain	Residue
A	LEU73
A	ALA74
A	MET93
A	MET166
A	HOH431
A	HOH439
A	HOH566
B	LYS171
B	HIS173

---

site_id	AC4
Number of Residues	7
Details	BINDING SITE FOR RESIDUE GOL A 305

Chain	Residue
A	TYR46
A	GLU47
A	ASN48
A	VAL50
A	HIS53
A	HOH458
B	VAL24

---

site_id	AC5
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GOL A 306

Chain	Residue
A	HIS104
A	LYS158
A	HOH443
A	HOH557
A	HOH629

---

site_id	AC6
Number of Residues	7
Details	BINDING SITE FOR RESIDUE GOL A 307

Chain	Residue
A	GLU25
A	ILE39
A	ASP40
A	HOH622
B	GLU28
B	VAL32
B	LEU106

---

site_id	AC7
Number of Residues	3
Details	BINDING SITE FOR RESIDUE GOL B 301

Chain	Residue
B	GLY142
B	THR228
B	HOH696

---

site_id	AC8
Number of Residues	11
Details	BINDING SITE FOR RESIDUE GOL B 302

Chain	Residue
B	MET1
B	GLY3
B	TYR5
B	ASP11
B	GLY12
B	GLU56
B	GLN57
B	LYS153
B	HOH551
B	HOH579
B	HOH639

---

site_id	AC9
Number of Residues	9
Details	BINDING SITE FOR RESIDUE GOL B 303

Chain	Residue
B	ARG146
B	PHE147
B	SER148
B	PRO221
B	TYR222
B	ILE223
B	GLU224
B	HOH580
B	HOH615

---

site_id	BC1
Number of Residues	9
Details	BINDING SITE FOR RESIDUE GOL B 304

Chain	Residue
B	GLU50
B	ALA182
B	GLY185
B	LEU186
B	GLY187
B	HOH506
B	HOH522
B	HOH574
B	HOH576

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	1
Details	Active site: {"description":"Nucleophile","evidences":[{"source":"PubMed","id":"24383915","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"38677005","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	4
Details	Binding site: {"evidences":[{"source":"PubMed","id":"11700034","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"14717710","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"24383915","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"35919716","evidenceCode":"ECO:0000269"},{"source":"Reference","evidenceCode":"ECO:0000269","citation":{"citationType":"submission","publicationDate":"SEP-2012","submissionDatabase":"PDB data bank","title":"Effects of arginine residue around the substrate pocket on the substrate specificity of thiocyanate hydrolase.","authors":["Yamanaka Y.","Sato M.","Arakawa T.","Namima S.","Hori S.","Ohtaki A.","Noguchi K.","Katayama Y.","Yohda M.","Odaka M."]}},{"source":"Reference","evidenceCode":"ECO:0000269","citation":{"citationType":"submission","publicationDate":"JAN-2023","submissionDatabase":"PDB data bank","title":"Crystal structure of Co-type nitrile hydratase mutant L6T from Pseudomonas thermophila at 2.2 Angstroms resolution.","authors":["Cheng Z.Y.","Ma D.","Yin M.","Lai Q.P.","Peplowski L.","Han L.C.","Hou X.D.","Yin D.J.","Rao Y.J.","Zhou Z.M."]}},{"source":"PDB","id":"1IRE","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1UGP","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1UGR","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1UGS","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3VYH","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4OB0","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4OB1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4OB2","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4OB3","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"7W8L","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"7W8M","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"8I6N","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	1
Details	Modified residue: {"description":"Cysteine sulfinic acid (-SO2H)","evidences":[{"source":"PubMed","id":"11700034","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"14717710","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"24383915","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"35919716","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"38677005","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"39447484","evidenceCode":"ECO:0000269"},{"source":"Reference","evidenceCode":"ECO:0000269","citation":{"citationType":"submission","publicationDate":"SEP-2012","submissionDatabase":"PDB data bank","title":"Effects of arginine residue around the substrate pocket on the substrate specificity of thiocyanate hydrolase.","authors":["Yamanaka Y.","Sato M.","Arakawa T.","Namima S.","Hori S.","Ohtaki A.","Noguchi K.","Katayama Y.","Yohda M.","Odaka M."]}},{"source":"Reference","evidenceCode":"ECO:0000269","citation":{"citationType":"submission","publicationDate":"JAN-2023","submissionDatabase":"PDB data bank","title":"Crystal structure of Co-type nitrile hydratase mutant L6T from Pseudomonas thermophila at 2.2 Angstroms resolution.","authors":["Cheng Z.Y.","Ma D.","Yin M.","Lai Q.P.","Peplowski L.","Han L.C.","Hou X.D.","Yin D.J.","Rao Y.J.","Zhou Z.M."]}}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	1
Details	Modified residue: {"description":"Cysteine sulfenic acid (-SOH)","evidences":[{"source":"PubMed","id":"11700034","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"14717710","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"24383915","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"35919716","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"38677005","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"39447484","evidenceCode":"ECO:0000269"},{"source":"Reference","evidenceCode":"ECO:0000269","citation":{"citationType":"submission","publicationDate":"SEP-2012","submissionDatabase":"PDB data bank","title":"Effects of arginine residue around the substrate pocket on the substrate specificity of thiocyanate hydrolase.","authors":["Yamanaka Y.","Sato M.","Arakawa T.","Namima S.","Hori S.","Ohtaki A.","Noguchi K.","Katayama Y.","Yohda M.","Odaka M."]}},{"source":"Reference","evidenceCode":"ECO:0000269","citation":{"citationType":"submission","publicationDate":"JAN-2023","submissionDatabase":"PDB data bank","title":"Crystal structure of Co-type nitrile hydratase mutant L6T from Pseudomonas thermophila at 2.2 Angstroms resolution.","authors":["Cheng Z.Y.","Ma D.","Yin M.","Lai Q.P.","Peplowski L.","Han L.C.","Hou X.D.","Yin D.J.","Rao Y.J.","Zhou Z.M."]}}]}

Chain

Residue

Details

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