Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

5KJE

F322L horse liver alcohol dehydrogenase complexed with NAD+ and pentafluorobenzyl alcohol

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004022	molecular_function	alcohol dehydrogenase (NAD+) activity
A	0004745	molecular_function	all-trans-retinol dehydrogenase (NAD+) activity
A	0005737	cellular_component	cytoplasm
A	0005829	cellular_component	cytosol
A	0008270	molecular_function	zinc ion binding
A	0016491	molecular_function	oxidoreductase activity
A	0042572	biological_process	retinol metabolic process
A	0042573	biological_process	retinoic acid metabolic process
A	0046872	molecular_function	metal ion binding
B	0004022	molecular_function	alcohol dehydrogenase (NAD+) activity
B	0004745	molecular_function	all-trans-retinol dehydrogenase (NAD+) activity
B	0005737	cellular_component	cytoplasm
B	0005829	cellular_component	cytosol
B	0008270	molecular_function	zinc ion binding
B	0016491	molecular_function	oxidoreductase activity
B	0042572	biological_process	retinol metabolic process
B	0042573	biological_process	retinoic acid metabolic process
B	0046872	molecular_function	metal ion binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	5
Details	binding site for residue ZN A 375

Chain	Residue
A	CYS46
A	HIS67
A	CYS174
A	NAJ377
A	PFB378

site_id	AC2
Number of Residues	4
Details	binding site for residue ZN A 376

Chain	Residue
A	CYS97
A	CYS100
A	CYS103
A	CYS111

site_id	AC3
Number of Residues	32
Details	binding site for residue NAJ A 377

Chain	Residue
A	ARG47
A	SER48
A	HIS51
A	CYS174
A	THR178
A	GLY199
A	GLY201
A	GLY202
A	VAL203
A	ASP223
A	ILE224
A	LYS228
A	VAL268
A	ILE269
A	ARG271
A	VAL292
A	GLY293
A	VAL294
A	ALA317
A	ILE318
A	PHE319
A	ARG369
A	ZN375
A	PFB378
A	HOH406
A	HOH430
A	HOH439
A	HOH588
A	HOH647
A	HOH664
A	HOH686
A	HOH711

site_id	AC4
Number of Residues	13
Details	binding site for residue PFB A 378

Chain	Residue
A	CYS46
A	SER48
A	LEU57
A	HIS67
A	PHE93
A	LEU116
A	PHE140
A	LEU141
A	CYS174
A	VAL294
A	ILE318
A	ZN375
A	NAJ377

site_id	AC5
Number of Residues	4
Details	binding site for residue MRD A 379

Chain	Residue
A	LYS338
A	PHE340
A	HOH1019
B	HOH759

site_id	AC6
Number of Residues	5
Details	binding site for residue MRD A 380

Chain	Residue
A	THR238
A	GLU239
A	HOH998
B	GLU239
B	HOH930

site_id	AC7
Number of Residues	5
Details	binding site for residue MRD A 381

Chain	Residue
A	LYS168
A	ASP343
A	ILE346
A	THR347
A	HOH852

site_id	AC8
Number of Residues	5
Details	binding site for residue ZN B 375

Chain	Residue
B	CYS46
B	HIS67
B	CYS174
B	NAJ377
B	PFB378

site_id	AC9
Number of Residues	4
Details	binding site for residue ZN B 376

Chain	Residue
B	CYS97
B	CYS100
B	CYS103
B	CYS111

site_id	AD1
Number of Residues	33
Details	binding site for residue NAJ B 377

Chain	Residue
B	ARG369
B	ZN375
B	PFB378
B	HOH403
B	HOH443
B	HOH449
B	HOH514
B	HOH574
B	HOH649
B	HOH664
B	HOH907
B	ARG47
B	SER48
B	HIS51
B	CYS174
B	THR178
B	GLY199
B	GLY201
B	GLY202
B	VAL203
B	ASP223
B	ILE224
B	LYS228
B	VAL268
B	ILE269
B	ARG271
B	VAL292
B	GLY293
B	VAL294
B	ALA317
B	ILE318
B	PHE319
B	LEU362

site_id	AD2
Number of Residues	13
Details	binding site for residue PFB B 378

Chain	Residue
B	CYS46
B	SER48
B	LEU57
B	HIS67
B	PHE93
B	LEU116
B	PHE140
B	LEU141
B	CYS174
B	VAL294
B	ILE318
B	ZN375
B	NAJ377

site_id	AD3
Number of Residues	1
Details	binding site for residue MRD B 379

Chain	Residue
B	LYS338

Functional Information from PROSITE/UniProt

site_id	PS00059
Number of Residues	15
Details	ADH_ZINC Zinc-containing alcohol dehydrogenases signature. GHEaAGIvesiGegV

Chain	Residue	Details
A	GLY66-VAL80

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	4
Details	BINDING: BINDING => ECO:0000269\|PubMed:15299346, ECO:0000269\|PubMed:178875, ECO:0007744\|PDB:1A71, ECO:0007744\|PDB:1A72, ECO:0007744\|PDB:1ADB, ECO:0007744\|PDB:1ADC, ECO:0007744\|PDB:1ADF, ECO:0007744\|PDB:1ADG, ECO:0007744\|PDB:1AXE, ECO:0007744\|PDB:1AXG, ECO:0007744\|PDB:1BTO, ECO:0007744\|PDB:1HET, ECO:0007744\|PDB:1HLD, ECO:0007744\|PDB:1JU9, ECO:0007744\|PDB:1LDE, ECO:0007744\|PDB:1LDY, ECO:0007744\|PDB:1MG0, ECO:0007744\|PDB:1MGO, ECO:0007744\|PDB:1N8K, ECO:0007744\|PDB:1N92, ECO:0007744\|PDB:1P1R, ECO:0007744\|PDB:1QLH, ECO:0007744\|PDB:1QLJ, ECO:0007744\|PDB:1QV6, ECO:0007744\|PDB:1QV7, ECO:0007744\|PDB:1YE3, ECO:0007744\|PDB:2JHG, ECO:0007744\|PDB:2OHX, ECO:0007744\|PDB:3BTO, ECO:0007744\|PDB:3OQ6, ECO:0007744\|PDB:4DWV, ECO:0007744\|PDB:4DXH, ECO:0007744\|PDB:4NFH, ECO:0007744\|PDB:4NFS, ECO:0007744\|PDB:4NG5, ECO:0007744\|PDB:4XD2, ECO:0007744\|PDB:5ADH, ECO:0007744\|PDB:6ADH, ECO:0007744\|PDB:7ADH, ECO:0007744\|PDB:8ADH

Chain	Residue	Details
A	CYS46
A	HIS67
B	CYS46
B	HIS67

site_id	SWS_FT_FI2
Number of Residues	6
Details	BINDING: BINDING => ECO:0000250\|UniProtKB:P06525

Chain	Residue	Details
A	SER48
A	VAL292
A	PHE319
B	SER48
B	VAL292
B	PHE319

site_id	SWS_FT_FI3
Number of Residues	8
Details	BINDING: BINDING => ECO:0000269\|PubMed:15299346, ECO:0000269\|PubMed:178875, ECO:0007744\|PDB:1A71, ECO:0007744\|PDB:1A72, ECO:0007744\|PDB:1ADB, ECO:0007744\|PDB:1ADC, ECO:0007744\|PDB:1ADF, ECO:0007744\|PDB:1ADG, ECO:0007744\|PDB:1AXE, ECO:0007744\|PDB:1AXG, ECO:0007744\|PDB:1BTO, ECO:0007744\|PDB:1HET, ECO:0007744\|PDB:1HLD, ECO:0007744\|PDB:1JU9, ECO:0007744\|PDB:1LDE, ECO:0007744\|PDB:1LDY, ECO:0007744\|PDB:1MG0, ECO:0007744\|PDB:1MGO, ECO:0007744\|PDB:1N8K, ECO:0007744\|PDB:1N92, ECO:0007744\|PDB:1P1R, ECO:0007744\|PDB:1QLH, ECO:0007744\|PDB:1QLJ, ECO:0007744\|PDB:1QV6, ECO:0007744\|PDB:1QV7, ECO:0007744\|PDB:1YE3, ECO:0007744\|PDB:2JHG, ECO:0007744\|PDB:2OHX, ECO:0007744\|PDB:2OXI, ECO:0007744\|PDB:3BTO, ECO:0007744\|PDB:3OQ6, ECO:0007744\|PDB:4DWV, ECO:0007744\|PDB:4DXH, ECO:0007744\|PDB:4NFH, ECO:0007744\|PDB:4NFS, ECO:0007744\|PDB:4NG5, ECO:0007744\|PDB:4XD2, ECO:0007744\|PDB:5ADH, ECO:0007744\|PDB:6ADH, ECO:0007744\|PDB:7ADH, ECO:0007744\|PDB:8ADH

Chain	Residue	Details
A	CYS97
A	CYS100
A	CYS103
A	CYS111
B	CYS97
B	CYS100
B	CYS103
B	CYS111

site_id	SWS_FT_FI4
Number of Residues	2
Details	BINDING: BINDING => ECO:0000269\|PubMed:15299346, ECO:0007744\|PDB:1A71, ECO:0007744\|PDB:1A72, ECO:0007744\|PDB:1ADB, ECO:0007744\|PDB:1ADC, ECO:0007744\|PDB:1ADF, ECO:0007744\|PDB:1ADG, ECO:0007744\|PDB:1AXE, ECO:0007744\|PDB:1AXG, ECO:0007744\|PDB:1BTO, ECO:0007744\|PDB:1HET, ECO:0007744\|PDB:1HLD, ECO:0007744\|PDB:1JU9, ECO:0007744\|PDB:1LDE, ECO:0007744\|PDB:1LDY, ECO:0007744\|PDB:1MG0, ECO:0007744\|PDB:1MGO, ECO:0007744\|PDB:1N8K, ECO:0007744\|PDB:1N92, ECO:0007744\|PDB:1P1R, ECO:0007744\|PDB:1QLH, ECO:0007744\|PDB:1QLJ, ECO:0007744\|PDB:1QV6, ECO:0007744\|PDB:1QV7, ECO:0007744\|PDB:1YE3, ECO:0007744\|PDB:2JHG, ECO:0007744\|PDB:2OHX, ECO:0007744\|PDB:3BTO, ECO:0007744\|PDB:3OQ6, ECO:0007744\|PDB:4DWV, ECO:0007744\|PDB:4DXH, ECO:0007744\|PDB:4NFH, ECO:0007744\|PDB:4NFS, ECO:0007744\|PDB:4NG5, ECO:0007744\|PDB:4XD2, ECO:0007744\|PDB:5ADH, ECO:0007744\|PDB:6ADH, ECO:0007744\|PDB:7ADH, ECO:0007744\|PDB:8ADH

Chain	Residue	Details
A	CYS174
B	CYS174

site_id	SWS_FT_FI5
Number of Residues	2
Details	BINDING: BINDING => ECO:0000269\|PubMed:15299346, ECO:0007744\|PDB:1ADB, ECO:0007744\|PDB:1AXE, ECO:0007744\|PDB:1BTO, ECO:0007744\|PDB:1HET, ECO:0007744\|PDB:1HEU, ECO:0007744\|PDB:1HF3, ECO:0007744\|PDB:1HLD, ECO:0007744\|PDB:1JU9, ECO:0007744\|PDB:1LDE, ECO:0007744\|PDB:1LDY, ECO:0007744\|PDB:1MG0, ECO:0007744\|PDB:1MGO, ECO:0007744\|PDB:1N8K, ECO:0007744\|PDB:1N92, ECO:0007744\|PDB:1P1R, ECO:0007744\|PDB:1QV6, ECO:0007744\|PDB:1QV7, ECO:0007744\|PDB:2JHF, ECO:0007744\|PDB:2JHG, ECO:0007744\|PDB:2OHX, ECO:0007744\|PDB:2OXI, ECO:0007744\|PDB:3BTO, ECO:0007744\|PDB:3OQ6, ECO:0007744\|PDB:4DWV, ECO:0007744\|PDB:4DXH, ECO:0007744\|PDB:4NFH, ECO:0007744\|PDB:4XD2, ECO:0007744\|PDB:6ADH

Chain	Residue	Details
A	GLY199
B	GLY199

site_id	SWS_FT_FI6
Number of Residues	2
Details	BINDING: BINDING => ECO:0000269\|PubMed:15299346, ECO:0007744\|PDB:1A71, ECO:0007744\|PDB:1ADB, ECO:0007744\|PDB:1AXE, ECO:0007744\|PDB:1AXG, ECO:0007744\|PDB:1BTO, ECO:0007744\|PDB:1HET, ECO:0007744\|PDB:1HEU, ECO:0007744\|PDB:1HF3, ECO:0007744\|PDB:1HLD, ECO:0007744\|PDB:1JU9, ECO:0007744\|PDB:1LDE, ECO:0007744\|PDB:1LDY, ECO:0007744\|PDB:1MG0, ECO:0007744\|PDB:1MGO, ECO:0007744\|PDB:1N8K, ECO:0007744\|PDB:1N92, ECO:0007744\|PDB:1P1R, ECO:0007744\|PDB:1QLH, ECO:0007744\|PDB:1QV6, ECO:0007744\|PDB:1QV7, ECO:0007744\|PDB:2JHF, ECO:0007744\|PDB:2JHG, ECO:0007744\|PDB:2OHX, ECO:0007744\|PDB:2OXI, ECO:0007744\|PDB:3BTO, ECO:0007744\|PDB:3OQ6, ECO:0007744\|PDB:4DWV, ECO:0007744\|PDB:4DXH, ECO:0007744\|PDB:4NFH, ECO:0007744\|PDB:4NFS, ECO:0007744\|PDB:4NG5, ECO:0007744\|PDB:4XD2, ECO:0007744\|PDB:5ADH, ECO:0007744\|PDB:6ADH

Chain	Residue	Details
A	ASP223
B	ASP223

site_id	SWS_FT_FI7
Number of Residues	2
Details	BINDING: BINDING => ECO:0000269\|PubMed:15299346, ECO:0007744\|PDB:1A71, ECO:0007744\|PDB:1ADB, ECO:0007744\|PDB:1AXE, ECO:0007744\|PDB:1AXG, ECO:0007744\|PDB:1BTO, ECO:0007744\|PDB:1HET, ECO:0007744\|PDB:1HEU, ECO:0007744\|PDB:1HF3, ECO:0007744\|PDB:1HLD, ECO:0007744\|PDB:1JU9, ECO:0007744\|PDB:1LDE, ECO:0007744\|PDB:1MGO, ECO:0007744\|PDB:1N8K, ECO:0007744\|PDB:1N92, ECO:0007744\|PDB:1QLH, ECO:0007744\|PDB:2JHF, ECO:0007744\|PDB:2JHG, ECO:0007744\|PDB:2OHX, ECO:0007744\|PDB:2OXI, ECO:0007744\|PDB:3OQ6, ECO:0007744\|PDB:4DWV, ECO:0007744\|PDB:4DXH, ECO:0007744\|PDB:4NFH, ECO:0007744\|PDB:4NFS, ECO:0007744\|PDB:4NG5, ECO:0007744\|PDB:4XD2, ECO:0007744\|PDB:5ADH, ECO:0007744\|PDB:6ADH

Chain	Residue	Details
A	LYS228
B	LYS228

site_id	SWS_FT_FI8
Number of Residues	2
Details	BINDING: BINDING => ECO:0000269\|PubMed:15299346, ECO:0007744\|PDB:1A71, ECO:0007744\|PDB:1ADB, ECO:0007744\|PDB:1AXE, ECO:0007744\|PDB:1AXG, ECO:0007744\|PDB:1BTO, ECO:0007744\|PDB:1HET, ECO:0007744\|PDB:1HEU, ECO:0007744\|PDB:1HF3, ECO:0007744\|PDB:1HLD, ECO:0007744\|PDB:1LDE, ECO:0007744\|PDB:1LDY, ECO:0007744\|PDB:1MG0, ECO:0007744\|PDB:1MGO, ECO:0007744\|PDB:1N8K, ECO:0007744\|PDB:1N92, ECO:0007744\|PDB:1P1R, ECO:0007744\|PDB:1QV6, ECO:0007744\|PDB:1QV7, ECO:0007744\|PDB:2JHF, ECO:0007744\|PDB:2JHG, ECO:0007744\|PDB:2OHX, ECO:0007744\|PDB:2OXI, ECO:0007744\|PDB:3BTO, ECO:0007744\|PDB:3OQ6, ECO:0007744\|PDB:4DWV, ECO:0007744\|PDB:4DXH, ECO:0007744\|PDB:4NFH, ECO:0007744\|PDB:4NFS, ECO:0007744\|PDB:4NG5, ECO:0007744\|PDB:4XD2, ECO:0007744\|PDB:6ADH

Chain	Residue	Details
A	ARG369
B	ARG369

site_id	SWS_FT_FI9
Number of Residues	2
Details	MOD_RES: N-acetylserine => ECO:0000269\|PubMed:5466062

Chain	Residue	Details
A	SER1
B	SER1

Catalytic Information from CSA

site_id	MCSA1
Number of Residues	5
Details	M-CSA 256

Chain	Residue	Details
A	CYS46	metal ligand
A	SER48	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
A	HIS51	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
A	HIS67	metal ligand
A	CYS174	metal ligand

site_id	MCSA2
Number of Residues	5
Details	M-CSA 256

Chain	Residue	Details
B	CYS46	metal ligand
B	SER48	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
B	HIS51	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
B	HIS67	metal ligand
B	CYS174	metal ligand

		Sequence (fasta)
		PDBx/mmCIF
		PDBML format (no-atom)
		PDB format (full)
		Validation report (PDF)
		EDMap 2fo-fc (MTZ)