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3IJR

2.05 Angstrom resolution crystal structure of a short chain dehydrogenase from Bacillus anthracis str. 'Ames Ancestor' in complex with NAD+

Functional Information from GO Data
ChainGOidnamespacecontents
A0000166molecular_functionnucleotide binding
A0016491molecular_functionoxidoreductase activity
A0016614molecular_functionoxidoreductase activity, acting on CH-OH group of donors
A0046872molecular_functionmetal ion binding
B0000166molecular_functionnucleotide binding
B0016491molecular_functionoxidoreductase activity
B0016614molecular_functionoxidoreductase activity, acting on CH-OH group of donors
B0046872molecular_functionmetal ion binding
C0000166molecular_functionnucleotide binding
C0016491molecular_functionoxidoreductase activity
C0016614molecular_functionoxidoreductase activity, acting on CH-OH group of donors
C0046872molecular_functionmetal ion binding
D0000166molecular_functionnucleotide binding
D0016491molecular_functionoxidoreductase activity
D0016614molecular_functionoxidoreductase activity, acting on CH-OH group of donors
D0046872molecular_functionmetal ion binding
E0000166molecular_functionnucleotide binding
E0016491molecular_functionoxidoreductase activity
E0016614molecular_functionoxidoreductase activity, acting on CH-OH group of donors
E0046872molecular_functionmetal ion binding
F0000166molecular_functionnucleotide binding
F0016491molecular_functionoxidoreductase activity
F0016614molecular_functionoxidoreductase activity, acting on CH-OH group of donors
F0046872molecular_functionmetal ion binding
G0000166molecular_functionnucleotide binding
G0016491molecular_functionoxidoreductase activity
G0016614molecular_functionoxidoreductase activity, acting on CH-OH group of donors
G0046872molecular_functionmetal ion binding
H0000166molecular_functionnucleotide binding
H0016491molecular_functionoxidoreductase activity
H0016614molecular_functionoxidoreductase activity, acting on CH-OH group of donors
H0046872molecular_functionmetal ion binding
Functional Information from PDB Data
site_idAC1
Number of Residues35
DetailsBINDING SITE FOR RESIDUE NAD A 301
ChainResidue
AASP53
ALEU103
AASN129
AVAL130
AALA131
AGLN132
AILE153
ATYR158
ATHR178
AALA179
ASER180
ASER54
ATYR193
ALYS197
APRO223
AGLY224
APRO225
AILE226
ATHR228
APRO229
ALEU230
AILE231
AGLY55
APHE243
AHOH291
AMG300
AHOH318
AHOH428
AHOH816
AILE56
ATYR75
ALEU76
AGLU78
AGLY101
AASP102

site_idAC2
Number of Residues6
DetailsBINDING SITE FOR RESIDUE MG A 300
ChainResidue
AASP53
ASER54
AGLU78
ANAD301
AHOH428
AHOH918

site_idAC3
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 317
ChainResidue
ALYS110
ALYS163
AHOH679
AHOH801
AHOH804

site_idAC4
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 323
ChainResidue
ASER122
AASN124
ALYS170
AHOH321
AHOH396
AHOH808

site_idAC5
Number of Residues34
DetailsBINDING SITE FOR RESIDUE NAD B 301
ChainResidue
BPRO19
BGLY51
BASP53
BSER54
BGLY55
BILE56
BTYR75
BLEU76
BGLU78
BGLY101
BASP102
BLEU103
BASN129
BVAL130
BALA131
BGLN132
BILE153
BTHR178
BALA179
BSER180
BTYR193
BLYS197
BPRO223
BGLY224
BPRO225
BILE226
BTHR228
BPRO229
BLEU230
BILE231
BPHE243
BMG300
BHOH319
BHOH795

site_idAC6
Number of Residues6
DetailsBINDING SITE FOR RESIDUE MG B 300
ChainResidue
BASP53
BSER54
BGLU78
BNAD301
BHOH795
BHOH796

site_idAC7
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 B 318
ChainResidue
BLYS110
BLYS163
BHOH841
BHOH851
BHOH858
BHOH922
CHOH936

site_idAC8
Number of Residues34
DetailsBINDING SITE FOR RESIDUE NAD C 301
ChainResidue
CASP53
CSER54
CGLY55
CILE56
CTYR75
CLEU76
CGLU78
CGLY101
CASP102
CLEU103
CASN129
CVAL130
CALA131
CGLN132
CILE153
CTYR158
CTHR178
CALA179
CSER180
CTYR193
CLYS197
CPRO223
CGLY224
CPRO225
CILE226
CTHR228
CPRO229
CLEU230
CILE231
CPHE243
CMG300
CHOH302
CHOH380
CHOH473

site_idAC9
Number of Residues6
DetailsBINDING SITE FOR RESIDUE MG C 300
ChainResidue
CASP53
CSER54
CGLU78
CNAD301
CHOH380
CHOH697

site_idBC1
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 C 320
ChainResidue
CGLU106
CLYS110
CLYS163
CHOH313

site_idBC2
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 C 321
ChainResidue
CSER122
CASN124
CHOH342
CHOH365

site_idBC3
Number of Residues3
DetailsBINDING SITE FOR RESIDUE SO4 C 327
ChainResidue
CLYS170
CGLN171
CHOH940

site_idBC4
Number of Residues8
DetailsBINDING SITE FOR RESIDUE SO4 C 328
ChainResidue
CGLY172
CARG217
CSER267
CSER268
CSER271
CHOH350
CHOH900
CHOH913

site_idBC5
Number of Residues35
DetailsBINDING SITE FOR RESIDUE NAD D 301
ChainResidue
DPRO19
DASP53
DSER54
DGLY55
DILE56
DTYR75
DLEU76
DGLU78
DGLY101
DASP102
DLEU103
DASN129
DVAL130
DALA131
DGLN132
DILE153
DTHR178
DALA179
DSER180
DTYR193
DLYS197
DPRO223
DGLY224
DPRO225
DILE226
DTHR228
DPRO229
DLEU230
DILE231
DPHE243
DMG300
DHOH307
DHOH476
DHOH487
DHOH849

site_idBC6
Number of Residues6
DetailsBINDING SITE FOR RESIDUE MG D 300
ChainResidue
DASP53
DSER54
DGLU78
DNAD301
DHOH738
DHOH849

site_idBC7
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 D 324
ChainResidue
ATHR143
AHOH845
DLYS110
DLYS163

site_idBC8
Number of Residues33
DetailsBINDING SITE FOR RESIDUE NAD E 301
ChainResidue
EASP53
ESER54
EGLY55
EILE56
ETYR75
ELEU76
EGLU78
EGLY101
EASP102
ELEU103
EASN129
EVAL130
EALA131
EGLN132
EILE153
ETYR158
ETHR178
EALA179
ESER180
ETYR193
ELYS197
EPRO223
EGLY224
EILE226
ETHR228
EPRO229
ELEU230
EILE231
EPHE243
EMG300
EHOH502
EHOH552
EHOH645

site_idBC9
Number of Residues6
DetailsBINDING SITE FOR RESIDUE MG E 300
ChainResidue
EASP53
ESER54
EGLU78
ENAD301
EHOH645
EHOH815

site_idCC1
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 E 319
ChainResidue
EGLU106
ELYS110
ELYS163
EHOH784
HTHR143

site_idCC2
Number of Residues34
DetailsBINDING SITE FOR RESIDUE NAD F 301
ChainResidue
FPRO19
FASP53
FSER54
FGLY55
FILE56
FTYR75
FLEU76
FGLU78
FGLY101
FASP102
FLEU103
FASN129
FVAL130
FALA131
FGLN132
FILE153
FTYR158
FTHR178
FALA179
FSER180
FTYR193
FLYS197
FPRO223
FGLY224
FPRO225
FILE226
FTHR228
FPRO229
FLEU230
FILE231
FPHE243
FMG300
FHOH305
FHOH752

site_idCC3
Number of Residues6
DetailsBINDING SITE FOR RESIDUE MG F 300
ChainResidue
FASP53
FSER54
FGLU78
FNAD301
FHOH751
FHOH752

site_idCC4
Number of Residues3
DetailsBINDING SITE FOR RESIDUE SO4 F 322
ChainResidue
FSER122
FASN124
FLYS170

site_idCC5
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 F 326
ChainResidue
FLYS110
FLYS163
FHOH560
FHOH701
GTHR143

site_idCC6
Number of Residues35
DetailsBINDING SITE FOR RESIDUE NAD G 301
ChainResidue
GPRO19
GASP53
GSER54
GGLY55
GILE56
GTYR75
GLEU76
GGLU78
GGLY101
GASP102
GLEU103
GASN129
GVAL130
GALA131
GGLN132
GILE153
GTYR158
GTHR178
GALA179
GSER180
GTYR193
GLYS197
GPRO223
GGLY224
GPRO225
GILE226
GTHR228
GPRO229
GLEU230
GILE231
GPHE243
GMG300
GHOH384
GHOH522
GHOH600

site_idCC7
Number of Residues6
DetailsBINDING SITE FOR RESIDUE MG G 300
ChainResidue
GASP53
GSER54
GGLU78
GNAD301
GHOH480
GHOH522

site_idCC8
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 G 329
ChainResidue
FTHR143
GLYS110
GLYS163
GHOH814

site_idCC9
Number of Residues8
DetailsBINDING SITE FOR RESIDUE SO4 G 330
ChainResidue
GGLY172
GVAL174
GARG217
GSER267
GSER268
GSER271
GHOH617
GHOH937

site_idDC1
Number of Residues36
DetailsBINDING SITE FOR RESIDUE NAD H 301
ChainResidue
HASP53
HSER54
HGLY55
HILE56
HTYR75
HLEU76
HGLU78
HGLY101
HASP102
HLEU103
HASN129
HVAL130
HALA131
HGLN132
HILE153
HTYR158
HTHR178
HALA179
HSER180
HTYR193
HLYS197
HPRO223
HGLY224
HPRO225
HILE226
HTHR228
HPRO229
HLEU230
HILE231
HPHE243
HMG300
HHOH479
HHOH492
HHOH527
HHOH605
HHOH634

site_idDC2
Number of Residues6
DetailsBINDING SITE FOR RESIDUE MG H 300
ChainResidue
HASP53
HSER54
HGLU78
HNAD301
HHOH474
HHOH527

site_idDC3
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 H 325
ChainResidue
HGLU106
HLYS110
HLYS163
HHOH416
HHOH776

Functional Information from PROSITE/UniProt
site_idPS00061
Number of Residues29
DetailsADH_SHORT Short-chain dehydrogenases/reductases family signature. SivayegnetLidYSATKGAIvAFTrSLS
ChainResidueDetails
ASER180-SER208

Catalytic Information from CSA
site_idCSA1
Number of Residues3
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
ASER180
ATYR193
ALYS197

site_idCSA10
Number of Residues4
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
BTYR193
BSER180
BASN154
BLYS197

site_idCSA11
Number of Residues4
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
CTYR193
CSER180
CASN154
CLYS197

site_idCSA12
Number of Residues4
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
DTYR193
DSER180
DASN154
DLYS197

site_idCSA13
Number of Residues4
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
ETYR193
ESER180
EASN154
ELYS197

site_idCSA14
Number of Residues4
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
FTYR193
FSER180
FASN154
FLYS197

site_idCSA15
Number of Residues4
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
GTYR193
GSER180
GASN154
GLYS197

site_idCSA16
Number of Residues4
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
HTYR193
HSER180
HASN154
HLYS197

site_idCSA17
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
ALYS197
ALEU190

site_idCSA18
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
BLYS197
BLEU190

site_idCSA19
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
CLYS197
CLEU190

site_idCSA2
Number of Residues3
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
BSER180
BTYR193
BLYS197

site_idCSA20
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
DLYS197
DLEU190

site_idCSA21
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
ELYS197
ELEU190

site_idCSA22
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
FLYS197
FLEU190

site_idCSA23
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
GLYS197
GLEU190

site_idCSA24
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
HLYS197
HLEU190

site_idCSA25
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
ATYR193
ALYS197

site_idCSA26
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
BTYR193
BLYS197

site_idCSA27
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
CTYR193
CLYS197

site_idCSA28
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
DTYR193
DLYS197

site_idCSA29
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
ETYR193
ELYS197

site_idCSA3
Number of Residues3
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
CSER180
CTYR193
CLYS197

site_idCSA30
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
FTYR193
FLYS197

site_idCSA31
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
GTYR193
GLYS197

site_idCSA32
Number of Residues2
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
HTYR193
HLYS197

site_idCSA4
Number of Residues3
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
DSER180
DTYR193
DLYS197

site_idCSA5
Number of Residues3
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
ESER180
ETYR193
ELYS197

site_idCSA6
Number of Residues3
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
FSER180
FTYR193
FLYS197

site_idCSA7
Number of Residues3
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
GSER180
GTYR193
GLYS197

site_idCSA8
Number of Residues3
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
HSER180
HTYR193
HLYS197

site_idCSA9
Number of Residues4
DetailsAnnotated By Reference To The Literature 1eq2
ChainResidueDetails
ATYR193
ASER180
AASN154
ALYS197

225158

PDB entries from 2024-09-18

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