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1D0I

CRYSTAL STRUCTURE OF TYPE II DEHYDROQUINASE FROM STREPTOMYCES COELICOLOR COMPLEXED WITH PHOSPHATE IONS

Functional Information from GO Data
ChainGOidnamespacecontents
A0003855molecular_function3-dehydroquinate dehydratase activity
A0008652biological_processamino acid biosynthetic process
A0009073biological_processaromatic amino acid family biosynthetic process
A0009423biological_processchorismate biosynthetic process
A0016829molecular_functionlyase activity
A0019631biological_processquinate catabolic process
B0003855molecular_function3-dehydroquinate dehydratase activity
B0008652biological_processamino acid biosynthetic process
B0009073biological_processaromatic amino acid family biosynthetic process
B0009423biological_processchorismate biosynthetic process
B0016829molecular_functionlyase activity
B0019631biological_processquinate catabolic process
C0003855molecular_function3-dehydroquinate dehydratase activity
C0008652biological_processamino acid biosynthetic process
C0009073biological_processaromatic amino acid family biosynthetic process
C0009423biological_processchorismate biosynthetic process
C0016829molecular_functionlyase activity
C0019631biological_processquinate catabolic process
D0003855molecular_function3-dehydroquinate dehydratase activity
D0008652biological_processamino acid biosynthetic process
D0009073biological_processaromatic amino acid family biosynthetic process
D0009423biological_processchorismate biosynthetic process
D0016829molecular_functionlyase activity
D0019631biological_processquinate catabolic process
E0003855molecular_function3-dehydroquinate dehydratase activity
E0008652biological_processamino acid biosynthetic process
E0009073biological_processaromatic amino acid family biosynthetic process
E0009423biological_processchorismate biosynthetic process
E0016829molecular_functionlyase activity
E0019631biological_processquinate catabolic process
F0003855molecular_function3-dehydroquinate dehydratase activity
F0008652biological_processamino acid biosynthetic process
F0009073biological_processaromatic amino acid family biosynthetic process
F0009423biological_processchorismate biosynthetic process
F0016829molecular_functionlyase activity
F0019631biological_processquinate catabolic process
G0003855molecular_function3-dehydroquinate dehydratase activity
G0008652biological_processamino acid biosynthetic process
G0009073biological_processaromatic amino acid family biosynthetic process
G0009423biological_processchorismate biosynthetic process
G0016829molecular_functionlyase activity
G0019631biological_processquinate catabolic process
H0003855molecular_function3-dehydroquinate dehydratase activity
H0008652biological_processamino acid biosynthetic process
H0009073biological_processaromatic amino acid family biosynthetic process
H0009423biological_processchorismate biosynthetic process
H0016829molecular_functionlyase activity
H0019631biological_processquinate catabolic process
I0003855molecular_function3-dehydroquinate dehydratase activity
I0008652biological_processamino acid biosynthetic process
I0009073biological_processaromatic amino acid family biosynthetic process
I0009423biological_processchorismate biosynthetic process
I0016829molecular_functionlyase activity
I0019631biological_processquinate catabolic process
J0003855molecular_function3-dehydroquinate dehydratase activity
J0008652biological_processamino acid biosynthetic process
J0009073biological_processaromatic amino acid family biosynthetic process
J0009423biological_processchorismate biosynthetic process
J0016829molecular_functionlyase activity
J0019631biological_processquinate catabolic process
K0003855molecular_function3-dehydroquinate dehydratase activity
K0008652biological_processamino acid biosynthetic process
K0009073biological_processaromatic amino acid family biosynthetic process
K0009423biological_processchorismate biosynthetic process
K0016829molecular_functionlyase activity
K0019631biological_processquinate catabolic process
L0003855molecular_function3-dehydroquinate dehydratase activity
L0008652biological_processamino acid biosynthetic process
L0009073biological_processaromatic amino acid family biosynthetic process
L0009423biological_processchorismate biosynthetic process
L0016829molecular_functionlyase activity
L0019631biological_processquinate catabolic process
Functional Information from PDB Data
site_idAC1
Number of Residues7
DetailsBINDING SITE FOR RESIDUE PO4 A 3001
ChainResidue
ATYR28
AASN79
AHIS106
AILE107
ASER108
AHOH3392
AHOH3454

site_idAC2
Number of Residues10
DetailsBINDING SITE FOR RESIDUE PO4 A 3002
ChainResidue
AHOH3303
AHOH3325
AHOH3430
AHOH3432
BHIS58
BGLY60
CHIS58
CGLY60
AHIS58
AGLY60

site_idAC3
Number of Residues7
DetailsBINDING SITE FOR RESIDUE PO4 B 3003
ChainResidue
BTYR28
BASN79
BHIS106
BILE107
BSER108
BHOH3018
BHOH3056

site_idAC4
Number of Residues6
DetailsBINDING SITE FOR RESIDUE PO4 C 3004
ChainResidue
CTYR28
CASN79
CHIS106
CILE107
CSER108
CHOH367

site_idAC5
Number of Residues6
DetailsBINDING SITE FOR RESIDUE PO4 D 3005
ChainResidue
DTYR28
DASN79
DHIS106
DILE107
DSER108
DHOH3330

site_idAC6
Number of Residues10
DetailsBINDING SITE FOR RESIDUE PO4 E 3006
ChainResidue
DHIS58
DGLY60
DHOH3421
EHIS58
EGLY60
EHOH3088
EHOH3108
EHOH3160
FHIS58
FGLY60

site_idAC7
Number of Residues7
DetailsBINDING SITE FOR RESIDUE PO4 E 3007
ChainResidue
ETYR28
EASN79
EHIS106
EILE107
ESER108
EHOH3032
EHOH3066

site_idAC8
Number of Residues7
DetailsBINDING SITE FOR RESIDUE PO4 F 3008
ChainResidue
FTYR28
FASN79
FHIS106
FILE107
FSER108
FHOH3028
FHOH3041

site_idAC9
Number of Residues8
DetailsBINDING SITE FOR RESIDUE PO4 G 3009
ChainResidue
GTYR28
GASN79
GHIS106
GILE107
GSER108
GHOH3368
GHOH3456
GHOH3485

site_idBC1
Number of Residues10
DetailsBINDING SITE FOR RESIDUE PO4 G 3010
ChainResidue
GHIS58
GGLY60
GHOH3425
GHOH3447
GHOH3449
HHIS58
HGLY60
IHIS58
IGLY60
IHOH3116

site_idBC2
Number of Residues7
DetailsBINDING SITE FOR RESIDUE PO4 H 3011
ChainResidue
HTYR28
HASN79
HALA81
HHIS106
HILE107
HSER108
HHOH3038

site_idBC3
Number of Residues7
DetailsBINDING SITE FOR RESIDUE PO4 I 3012
ChainResidue
ITYR28
IASN79
IHIS106
IILE107
ISER108
IHOH3062
IHOH3066

site_idBC4
Number of Residues7
DetailsBINDING SITE FOR RESIDUE PO4 J 3013
ChainResidue
JTYR28
JASN79
JHIS106
JILE107
JSER108
JHOH307
JHOH433

site_idBC5
Number of Residues8
DetailsBINDING SITE FOR RESIDUE PO4 K 3014
ChainResidue
JHIS58
JGLY60
KHIS58
KGLY60
KHOH3099
KHOH3121
LHIS58
LGLY60

site_idBC6
Number of Residues7
DetailsBINDING SITE FOR RESIDUE PO4 K 3015
ChainResidue
KTYR28
KASN79
KALA81
KHIS106
KILE107
KSER108
KHOH3047

site_idBC7
Number of Residues6
DetailsBINDING SITE FOR RESIDUE PO4 L 3016
ChainResidue
LTYR28
LASN79
LHIS106
LILE107
LSER108
LHOH3024

site_idBC8
Number of Residues9
DetailsBINDING SITE FOR RESIDUE TRS A 3301
ChainResidue
AGLU59
ATHR86
ASER87
BGLU59
BTHR86
BSER87
CGLU59
CTHR86
CSER87

site_idBC9
Number of Residues9
DetailsBINDING SITE FOR RESIDUE TRS D 3302
ChainResidue
DGLU59
DTHR86
DSER87
EGLU59
ETHR86
ESER87
FGLU59
FTHR86
FSER87

site_idCC1
Number of Residues9
DetailsBINDING SITE FOR RESIDUE TRS G 3303
ChainResidue
GGLU59
GTHR86
GSER87
HGLU59
HTHR86
HSER87
IGLU59
ITHR86
ISER87

site_idCC2
Number of Residues9
DetailsBINDING SITE FOR RESIDUE TRS J 3304
ChainResidue
JGLU59
JTHR86
JSER87
KGLU59
KTHR86
KSER87
LGLU59
LTHR86
LSER87

Functional Information from PROSITE/UniProt
site_idPS01029
Number of Residues18
DetailsDEHYDROQUINASE_II Dehydroquinase class II signature. LNGPNLnlLGqRQpeiYG
ChainResidueDetails
ALEU12-GLY29

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues12
DetailsACT_SITE: Proton acceptor
ChainResidueDetails
ATYR28
JTYR28
KTYR28
LTYR28
BTYR28
CTYR28
DTYR28
ETYR28
FTYR28
GTYR28
HTYR28
ITYR28

site_idSWS_FT_FI2
Number of Residues12
DetailsACT_SITE: Proton donor
ChainResidueDetails
AHIS106
JHIS106
KHIS106
LHIS106
BHIS106
CHIS106
DHIS106
EHIS106
FHIS106
GHIS106
HHIS106
IHIS106

site_idSWS_FT_FI3
Number of Residues60
DetailsBINDING:
ChainResidueDetails
AASN79
BARG117
CASN79
CHIS85
CASP92
CILE107
CARG117
DASN79
DHIS85
DASP92
DILE107
AHIS85
DARG117
EASN79
EHIS85
EASP92
EILE107
EARG117
FASN79
FHIS85
FASP92
FILE107
AASP92
FARG117
GASN79
GHIS85
GASP92
GILE107
GARG117
HASN79
HHIS85
HASP92
HILE107
AILE107
HARG117
IASN79
IHIS85
IASP92
IILE107
IARG117
JASN79
JHIS85
JASP92
JILE107
AARG117
JARG117
KASN79
KHIS85
KASP92
KILE107
KARG117
LASN79
LHIS85
LASP92
LILE107
BASN79
LARG117
BHIS85
BASP92
BILE107

site_idSWS_FT_FI4
Number of Residues12
DetailsSITE: Transition state stabilizer
ChainResidueDetails
AARG23
JARG23
KARG23
LARG23
BARG23
CARG23
DARG23
EARG23
FARG23
GARG23
HARG23
IARG23

Catalytic Information from CSA
site_idCSA1
Number of Residues6
DetailsAnnotated By Reference To The Literature 1uqr
ChainResidueDetails
AARG113
ATYR28
AGLU104
AHIS106
AASN16
AARG23

site_idCSA10
Number of Residues6
DetailsAnnotated By Reference To The Literature 1uqr
ChainResidueDetails
JARG113
JTYR28
JGLU104
JHIS106
JASN16
JARG23

site_idCSA11
Number of Residues6
DetailsAnnotated By Reference To The Literature 1uqr
ChainResidueDetails
KARG113
KTYR28
KGLU104
KHIS106
KASN16
KARG23

site_idCSA12
Number of Residues6
DetailsAnnotated By Reference To The Literature 1uqr
ChainResidueDetails
LARG113
LTYR28
LGLU104
LHIS106
LASN16
LARG23

site_idCSA2
Number of Residues6
DetailsAnnotated By Reference To The Literature 1uqr
ChainResidueDetails
BARG113
BTYR28
BGLU104
BHIS106
BASN16
BARG23

site_idCSA3
Number of Residues6
DetailsAnnotated By Reference To The Literature 1uqr
ChainResidueDetails
CARG113
CTYR28
CGLU104
CHIS106
CASN16
CARG23

site_idCSA4
Number of Residues6
DetailsAnnotated By Reference To The Literature 1uqr
ChainResidueDetails
DARG113
DTYR28
DGLU104
DHIS106
DASN16
DARG23

site_idCSA5
Number of Residues6
DetailsAnnotated By Reference To The Literature 1uqr
ChainResidueDetails
EARG113
ETYR28
EGLU104
EHIS106
EASN16
EARG23

site_idCSA6
Number of Residues6
DetailsAnnotated By Reference To The Literature 1uqr
ChainResidueDetails
FARG113
FTYR28
FGLU104
FHIS106
FASN16
FARG23

site_idCSA7
Number of Residues6
DetailsAnnotated By Reference To The Literature 1uqr
ChainResidueDetails
GARG113
GTYR28
GGLU104
GHIS106
GASN16
GARG23

site_idCSA8
Number of Residues6
DetailsAnnotated By Reference To The Literature 1uqr
ChainResidueDetails
HARG113
HTYR28
HGLU104
HHIS106
HASN16
HARG23

site_idCSA9
Number of Residues6
DetailsAnnotated By Reference To The Literature 1uqr
ChainResidueDetails
IARG113
ITYR28
IGLU104
IHIS106
IASN16
IARG23

site_idMCSA1
Number of Residues9
DetailsM-CSA 55
ChainResidueDetails
APRO15activator, hydrogen bond acceptor, steric role
AASN16hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
AARG23activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction
ATYR28hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
AASN79hydrogen bond acceptor, steric role
AALA82activator, hydrogen bond donor, steric role
AGLU104hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
AHIS106hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
AARG113activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction

site_idMCSA10
Number of Residues9
DetailsM-CSA 55
ChainResidueDetails
JPRO15activator, hydrogen bond acceptor, steric role
JASN16hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
JARG23activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction
JTYR28hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
JASN79hydrogen bond acceptor, steric role
JALA82activator, hydrogen bond donor, steric role
JGLU104hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
JHIS106hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
JARG113activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction

site_idMCSA11
Number of Residues9
DetailsM-CSA 55
ChainResidueDetails
KPRO15activator, hydrogen bond acceptor, steric role
KASN16hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
KARG23activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction
KTYR28hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
KASN79hydrogen bond acceptor, steric role
KALA82activator, hydrogen bond donor, steric role
KGLU104hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
KHIS106hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
KARG113activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction

site_idMCSA12
Number of Residues9
DetailsM-CSA 55
ChainResidueDetails
LPRO15activator, hydrogen bond acceptor, steric role
LASN16hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
LARG23activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction
LTYR28hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
LASN79hydrogen bond acceptor, steric role
LALA82activator, hydrogen bond donor, steric role
LGLU104hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
LHIS106hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
LARG113activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction

site_idMCSA2
Number of Residues9
DetailsM-CSA 55
ChainResidueDetails
BPRO15activator, hydrogen bond acceptor, steric role
BASN16hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
BARG23activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction
BTYR28hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
BASN79hydrogen bond acceptor, steric role
BALA82activator, hydrogen bond donor, steric role
BGLU104hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
BHIS106hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
BARG113activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction

site_idMCSA3
Number of Residues9
DetailsM-CSA 55
ChainResidueDetails
CPRO15activator, hydrogen bond acceptor, steric role
CASN16hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
CARG23activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction
CTYR28hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
CASN79hydrogen bond acceptor, steric role
CALA82activator, hydrogen bond donor, steric role
CGLU104hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
CHIS106hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
CARG113activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction

site_idMCSA4
Number of Residues9
DetailsM-CSA 55
ChainResidueDetails
DPRO15activator, hydrogen bond acceptor, steric role
DASN16hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
DARG23activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction
DTYR28hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
DASN79hydrogen bond acceptor, steric role
DALA82activator, hydrogen bond donor, steric role
DGLU104hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
DHIS106hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
DARG113activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction

site_idMCSA5
Number of Residues9
DetailsM-CSA 55
ChainResidueDetails
EPRO15activator, hydrogen bond acceptor, steric role
EASN16hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
EARG23activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction
ETYR28hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
EASN79hydrogen bond acceptor, steric role
EALA82activator, hydrogen bond donor, steric role
EGLU104hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
EHIS106hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
EARG113activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction

site_idMCSA6
Number of Residues9
DetailsM-CSA 55
ChainResidueDetails
FPRO15activator, hydrogen bond acceptor, steric role
FASN16hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
FARG23activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction
FTYR28hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
FASN79hydrogen bond acceptor, steric role
FALA82activator, hydrogen bond donor, steric role
FGLU104hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
FHIS106hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
FARG113activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction

site_idMCSA7
Number of Residues9
DetailsM-CSA 55
ChainResidueDetails
GPRO15activator, hydrogen bond acceptor, steric role
GASN16hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
GARG23activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction
GTYR28hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
GASN79hydrogen bond acceptor, steric role
GALA82activator, hydrogen bond donor, steric role
GGLU104hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
GHIS106hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
GARG113activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction

site_idMCSA8
Number of Residues9
DetailsM-CSA 55
ChainResidueDetails
HPRO15activator, hydrogen bond acceptor, steric role
HASN16hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
HARG23activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction
HTYR28hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
HASN79hydrogen bond acceptor, steric role
HALA82activator, hydrogen bond donor, steric role
HGLU104hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
HHIS106hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
HARG113activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction

site_idMCSA9
Number of Residues9
DetailsM-CSA 55
ChainResidueDetails
IPRO15activator, hydrogen bond acceptor, steric role
IASN16hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
IARG23activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction
ITYR28hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
IASN79hydrogen bond acceptor, steric role
IALA82activator, hydrogen bond donor, steric role
IGLU104hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
IHIS106hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
IARG113activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction

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PDB entries from 2024-10-16

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