1ADB

CRYSTALLOGRAPHIC STUDIES OF ISOSTERIC NAD ANALOGUES BOUND TO ALCOHOL DEHYDROGENASE: SPECIFICITY AND SUBSTRATE BINDING IN TWO TERNARY COMPLEXES

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004022	molecular_function	alcohol dehydrogenase (NAD+) activity
A	0004024	molecular_function	alcohol dehydrogenase (NAD+) activity, zinc-dependent
A	0004745	molecular_function	all-trans-retinol dehydrogenase (NAD+) activity
A	0005737	cellular_component	cytoplasm
A	0005829	cellular_component	cytosol
A	0006066	biological_process	alcohol metabolic process
A	0006069	biological_process	obsolete ethanol oxidation
A	0008270	molecular_function	zinc ion binding
A	0016491	molecular_function	oxidoreductase activity
A	0018455	molecular_function	alcohol dehydrogenase [NAD(P)+] 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	0004024	molecular_function	alcohol dehydrogenase (NAD+) activity, zinc-dependent
B	0004745	molecular_function	all-trans-retinol dehydrogenase (NAD+) activity
B	0005737	cellular_component	cytoplasm
B	0005829	cellular_component	cytosol
B	0006066	biological_process	alcohol metabolic process
B	0006069	biological_process	obsolete ethanol oxidation
B	0008270	molecular_function	zinc ion binding
B	0016491	molecular_function	oxidoreductase activity
B	0018455	molecular_function	alcohol dehydrogenase [NAD(P)+] 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	4
Details	BINDING SITE FOR RESIDUE ZN A 375

Chain	Residue
A	CYS46
A	HIS67
A	CYS174
A	CND377

---

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	5
Details	BINDING SITE FOR RESIDUE ZN B 375

Chain	Residue
B	CYS46
B	SER48
B	HIS67
B	CYS174
B	CND377

---

site_id	AC4
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ZN B 376

Chain	Residue
B	CYS97
B	CYS100
B	CYS103
B	CYS111

---

site_id	AC5
Number of Residues	23
Details	BINDING SITE FOR RESIDUE CND A 377

Chain	Residue
A	CYS46
A	ARG47
A	SER48
A	HIS51
A	CYS174
A	GLY199
A	GLY201
A	GLY202
A	VAL203
A	ASP223
A	ILE224
A	LYS228
A	VAL268
A	ILE269
A	VAL292
A	GLY293
A	VAL294
A	ALA317
A	ILE318
A	PHE319
A	ARG369
A	ZN375
A	EOH378

---

site_id	AC6
Number of Residues	24
Details	BINDING SITE FOR RESIDUE CND B 377

Chain	Residue
B	HIS51
B	CYS174
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	ARG369
B	ZN375
B	EOH378
B	HOH384
B	CYS46
B	ARG47
B	SER48

---

site_id	AC7
Number of Residues	3
Details	BINDING SITE FOR RESIDUE EOH A 378

Chain	Residue
A	SER48
A	PHE93
A	CND377

---

site_id	AC8
Number of Residues	3
Details	BINDING SITE FOR RESIDUE EOH B 378

Chain	Residue
B	SER48
B	VAL294
B	CND377

---

site_id	DMA
Number of Residues	8
Details

Chain	Residue
A	CYS46
A	SER48
A	HIS67
A	PHE93
A	LEU141
A	CYS174
A	SER1
A	ALA3

---

site_id	DMB
Number of Residues	8
Details

Chain	Residue
B	SER48
B	HIS67
B	PHE93
B	LEU141
B	CYS174
B	SER1
B	ALA3
B	CYS46

---

site_id	NAA
Number of Residues	20
Details

Chain	Residue
A	ARG47
A	HIS51
A	THR178
A	PHE198
A	GLY199
A	LEU200
A	GLY202
A	VAL203
A	VAL222
A	ASP223
A	ILE224
A	LYS228
A	ILE269
A	GLY270
A	ARG271
A	VAL292
A	GLY293
A	VAL294
A	PHE319
A	ARG369

---

site_id	NAB
Number of Residues	20
Details

Chain	Residue
B	ARG47
B	HIS51
B	THR178
B	PHE198
B	GLY199
B	LEU200
B	GLY202
B	VAL203
B	VAL222
B	ASP223
B	ILE224
B	LYS228
B	ILE269
B	GLY270
B	ARG271
B	VAL292
B	GLY293
B	VAL294
B	PHE319
B	ARG369

---

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
B	ARG47
B	GLU68
A	ARG47
A	GLU68

---

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

Chain	Residue	Details
A	GLY320
B	ASP49
B	GLY293
B	GLY320
A	ASP49
A	GLY293

---

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
B	GLY98
B	ARG101
B	LYS104
B	LEU112
A	GLY98
A	ARG101
A	LYS104
A	LEU112

---

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	GLY175
B	GLY175

---

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
B	LEU200
A	LEU200

---

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	ILE224
B	ILE224

---

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	PHE229
B	PHE229

---

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	THR370
B	THR370

---

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

Chain	Residue	Details
A	THR2
B	THR2

---

Catalytic Information from CSA

site_id	MCSA1
Number of Residues	5
Details	M-CSA 256

Chain	Residue	Details
A	ARG47	metal ligand
A	ASP49	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
A	VAL52	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
A	GLU68	metal ligand
A	GLY175	metal ligand

---

site_id	MCSA2
Number of Residues	5
Details	M-CSA 256

Chain	Residue	Details
B	ARG47	metal ligand
B	ASP49	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
B	VAL52	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
B	GLU68	metal ligand
B	GLY175	metal ligand

---