2HMM

Crystal Structure of Naphthalene 1,2-Dioxygenase Bound to Anthracene

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0005506	molecular_function	iron ion binding
A	0016491	molecular_function	oxidoreductase activity
A	0018625	molecular_function	naphthalene 1,2-dioxygenase activity
A	0046872	molecular_function	metal ion binding
A	0051213	molecular_function	dioxygenase activity
A	0051536	molecular_function	iron-sulfur cluster binding
A	0051537	molecular_function	2 iron, 2 sulfur cluster binding
B	0016491	molecular_function	oxidoreductase activity
B	0019380	biological_process	3-phenylpropionate catabolic process
B	0051213	molecular_function	dioxygenase activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	4
Details	BINDING SITE FOR RESIDUE FE A 450

Chain	Residue
A	HIS208
A	HIS213
A	ASP362
A	HOH1055

---

site_id	AC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 B 806

Chain	Residue
B	HOH975
B	GLN63
B	GLN65
B	HOH876
B	HOH916
B	HOH969

---

site_id	AC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 B 807

Chain	Residue
B	GLY59
B	SER60
B	GLU167
B	LYS172
B	EDO823

---

site_id	AC4
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 A 810

Chain	Residue
A	TRP439
A	HIS440
A	HOH899
A	HOH965

---

site_id	AC5
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 A 828

Chain	Residue
A	LEU128
A	ASN129
A	LYS130
A	LYS131
A	HOH1199

---

site_id	AC6
Number of Residues	6
Details	BINDING SITE FOR RESIDUE FES A 829

Chain	Residue
A	CYS81
A	HIS83
A	ARG84
A	CYS101
A	HIS104
A	TRP106

---

site_id	AC7
Number of Residues	8
Details	BINDING SITE FOR RESIDUE AN3 A 801

Chain	Residue
A	ASN201
A	ASP205
A	HIS208
A	VAL209
A	PHE224
A	VAL260
A	ASN297
A	HOH1055

---

site_id	AC8
Number of Residues	7
Details	BINDING SITE FOR RESIDUE EDO B 802

Chain	Residue
B	TYR88
B	GLN102
B	MET191
B	VAL192
B	PHE193
B	HOH848
B	HOH852

---

site_id	AC9
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO B 803

Chain	Residue
A	HOH1242
B	ASN91
B	GLN94
B	HOH933

---

site_id	BC1
Number of Residues	8
Details	BINDING SITE FOR RESIDUE EDO B 804

Chain	Residue
B	ARG138
B	ALA158
B	GLU160
B	PHE177
B	VAL178
B	ASP179
B	EDO818
B	HOH843

---

site_id	BC2
Number of Residues	9
Details	BINDING SITE FOR RESIDUE EDO A 805

Chain	Residue
A	PRO49
A	ALA50
A	ASP53
A	HOH939
A	HOH1153
A	HOH1301
B	ARG78
B	TYR79
B	LYS80

---

site_id	BC3
Number of Residues	3
Details	BINDING SITE FOR RESIDUE EDO A 808

Chain	Residue
A	PRO118
A	PHE119
A	HOH1056

---

site_id	BC4
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO B 809

Chain	Residue
B	GLU83
B	ALA84
B	ASN86
B	HOH967

---

site_id	BC5
Number of Residues	7
Details	BINDING SITE FOR RESIDUE EDO A 811

Chain	Residue
A	THR56
A	GLU92
A	PRO186
A	LYS188
A	HOH1038
B	GLU70
B	ARG183

---

site_id	BC6
Number of Residues	6
Details	BINDING SITE FOR RESIDUE EDO A 812

Chain	Residue
A	ARG342
A	ASP346
A	HOH846
A	HOH991
B	ASN82
B	HOH967

---

site_id	BC7
Number of Residues	6
Details	BINDING SITE FOR RESIDUE EDO B 813

Chain	Residue
A	THR368
A	HOH957
A	HOH968
A	HOH1048
B	ARG148
B	HOH929

---

site_id	BC8
Number of Residues	2
Details	BINDING SITE FOR RESIDUE EDO A 814

Chain	Residue
A	LYS374
A	HOH1118

---

site_id	BC9
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO A 815

Chain	Residue
A	LYS136
A	TYR376
A	GLN377
A	HOH843

---

site_id	CC1
Number of Residues	5
Details	BINDING SITE FOR RESIDUE EDO B 816

Chain	Residue
B	GLN186
B	THR187
B	HIS188
B	HOH977
A	VAL190

---

site_id	CC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE EDO A 817

Chain	Residue
A	SER73
A	ILE74
A	VAL141
A	SER143
A	HOH1168

---

site_id	CC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE EDO B 818

Chain	Residue
B	ASP46
B	ARG115
B	PHE116
B	EDO804
B	HOH896
B	HOH936

---

site_id	CC4
Number of Residues	3
Details	BINDING SITE FOR RESIDUE EDO A 819

Chain	Residue
A	TRP254
A	TYR399
A	HOH1289

---

site_id	CC5
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO A 820

Chain	Residue
A	SER177
A	LYS276
A	ARG279
A	ASP335

---

site_id	CC6
Number of Residues	7
Details	BINDING SITE FOR RESIDUE EDO A 821

Chain	Residue
A	ASN4
A	HIS29
A	THR33
A	VAL424
A	SER425
A	SER426
A	HOH1285

---

site_id	CC7
Number of Residues	2
Details	BINDING SITE FOR RESIDUE EDO A 822

Chain	Residue
A	HIS29
A	LYS32

---

site_id	CC8
Number of Residues	7
Details	BINDING SITE FOR RESIDUE EDO B 823

Chain	Residue
B	GLY59
B	GLU61
B	LYS164
B	ARG165
B	GLY166
B	VAL174
B	SO4807

---

site_id	CC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE EDO A 824

Chain	Residue
A	GLY98
A	VAL100
A	GLY107
A	PHE108
A	GLN115

---

site_id	DC1
Number of Residues	2
Details	BINDING SITE FOR RESIDUE EDO B 825

Chain	Residue
B	ASN82
B	HOH1030

---

site_id	DC2
Number of Residues	10
Details	BINDING SITE FOR RESIDUE EDO A 826

Chain	Residue
A	LEU31
A	PHE35
A	ALA36
A	MET59
A	GLY60
A	ILE61
A	ASP62
A	PHE152
A	TYR376
A	GLN377

---

site_id	DC3
Number of Residues	9
Details	BINDING SITE FOR RESIDUE EDO A 827

Chain	Residue
A	HIS18
A	VAL80
A	CYS81
A	ARG82
A	SER381
A	ASP382
A	HOH839
A	HOH869
A	HOH889

---

Functional Information from PROSITE/UniProt

site_id	PS00570
Number of Residues	24
Details	RING_HYDROXYL_ALPHA Bacterial ring hydroxylating dioxygenases alpha-subunit signature. CrHRGktlvsveaGNakgfvCsYH

Chain	Residue	Details
A	CYS81-HIS104

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	98
Details	Domain: {"description":"Rieske","evidences":[{"source":"PROSITE-ProRule","id":"PRU00628","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	7
Details	Binding site: {"evidences":[{"source":"PubMed","id":"16980501","evidenceCode":"ECO:0000269"},{"source":"Reference","evidenceCode":"ECO:0000269","citation":{"citationType":"submission","publicationDate":"OCT-2012","submissionDatabase":"PDB data bank","title":"Naphthalene 1,2-Dioxygenase bound to thioanisole.","authors":["Ferraro D.J.","Ramaswamy S."]}},{"source":"PDB","id":"2HMJ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2HMK","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2HML","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2HMM","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2HMN","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2HMO","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4HJL","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4HKV","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4HM0","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4HM1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4HM2","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4HM3","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4HM4","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4HM5","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4HM6","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4HM7","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4HM8","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

Catalytic Information from CSA

site_id	CSA1
Number of Residues	2
Details	Annotated By Reference To The Literature 1ndo

Chain	Residue	Details
A	HIS208
A	ASP205

---

site_id	CSA2
Number of Residues	1
Details	Annotated By Reference To The Literature 1ndo

Chain	Residue	Details
A	HIS104

---