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1NRX

Crystal structure of 3-dehydroquinate synthase (DHQS) in complex with ZN2+ and NAD

Functional Information from GO Data
ChainGOidnamespacecontents
A0003856molecular_function3-dehydroquinate synthase activity
A0005737cellular_componentcytoplasm
A0009073biological_processaromatic amino acid family biosynthetic process
A0016838molecular_functioncarbon-oxygen lyase activity, acting on phosphates
B0003856molecular_function3-dehydroquinate synthase activity
B0005737cellular_componentcytoplasm
B0009073biological_processaromatic amino acid family biosynthetic process
B0016838molecular_functioncarbon-oxygen lyase activity, acting on phosphates
Functional Information from PDB Data
site_idAC1
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ZN A 600
ChainResidue
AASP146
AGLU194
AHIS271
AHIS287

site_idAC2
Number of Residues3
DetailsBINDING SITE FOR RESIDUE ZN B 1601
ChainResidue
BGLU194
BHIS271
BHIS287

site_idAC3
Number of Residues1
DetailsBINDING SITE FOR RESIDUE CL B 607
ChainResidue
BARG12

site_idAC4
Number of Residues1
DetailsBINDING SITE FOR RESIDUE CL A 608
ChainResidue
AARG12

site_idAC5
Number of Residues3
DetailsBINDING SITE FOR RESIDUE CL A 609
ChainResidue
AALA279
AGLN347
AASN351

site_idAC6
Number of Residues3
DetailsBINDING SITE FOR RESIDUE CL A 613
ChainResidue
AARG130
AHOH723
BLYS152

site_idAC7
Number of Residues1
DetailsBINDING SITE FOR RESIDUE CL B 619
ChainResidue
BLEU72

site_idAC8
Number of Residues1
DetailsBINDING SITE FOR RESIDUE CL B 623
ChainResidue
BLYS309

site_idAC9
Number of Residues1
DetailsBINDING SITE FOR RESIDUE CL B 625
ChainResidue
BGLN347

site_idBC1
Number of Residues1
DetailsBINDING SITE FOR RESIDUE CL A 626
ChainResidue
AGLN99

site_idBC2
Number of Residues2
DetailsBINDING SITE FOR RESIDUE CL B 627
ChainResidue
BTHR282
BLYS341

site_idBC3
Number of Residues20
DetailsBINDING SITE FOR RESIDUE NAD A 400
ChainResidue
AASP44
AASN46
AGLU81
ALYS84
AGLY114
AGLY115
AVAL116
AASP119
ATHR139
ATHR140
AASP146
ASER147
ALYS152
AASN162
APHE179
ATHR182
ALEU183
AGLU187
AHOH635
AHOH637

site_idBC4
Number of Residues21
DetailsBINDING SITE FOR RESIDUE NAD B 401
ChainResidue
BASP44
BASN46
BILE47
BGLU81
BLYS84
BGLY114
BGLY115
BVAL116
BASP119
BTHR139
BTHR140
BASP146
BSER147
BLYS152
BASN162
BPHE179
BTHR182
BLEU183
BPRO184
BGLU187
BHOH1703

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues2
DetailsActive site: {"description":"Proton acceptor; for 3-dehydroquinate synthase activity"}
ChainResidueDetails

site_idSWS_FT_FI2
Number of Residues34
DetailsBinding site: {"evidences":[{"source":"HAMAP-Rule","id":"MF_03143","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"12614613","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9685163","evidenceCode":"ECO:0000269"}]}
ChainResidueDetails

site_idSWS_FT_FI3
Number of Residues24
DetailsBinding site: {}
ChainResidueDetails

Catalytic Information from CSA
site_idCSA1
Number of Residues1
DetailsAnnotated By Reference To The Literature 1dqs
ChainResidueDetails
AHIS275

site_idCSA2
Number of Residues1
DetailsAnnotated By Reference To The Literature 1dqs
ChainResidueDetails
BHIS275

site_idMCSA1
Number of Residues9
DetailsM-CSA 59
ChainResidueDetails
AARG130electrostatic stabiliser
ALYS152hydrogen bond donor, steric role
AGLU194metal ligand
ALYS250electrostatic stabiliser, hydrogen bond donor, steric role
AARG264electrostatic stabiliser, hydrogen bond donor, steric role
AASN268hydrogen bond donor, steric role
AHIS271metal ligand
AHIS275hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
AHIS287metal ligand

site_idMCSA2
Number of Residues9
DetailsM-CSA 59
ChainResidueDetails
BARG130electrostatic stabiliser
BLYS152hydrogen bond donor, steric role
BGLU194metal ligand
BLYS250electrostatic stabiliser, hydrogen bond donor, steric role
BARG264electrostatic stabiliser, hydrogen bond donor, steric role
BASN268hydrogen bond donor, steric role
BHIS271metal ligand
BHIS275hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
BHIS287metal ligand

238582

PDB entries from 2025-07-09

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