Structure of PDB 6hqv Chain A Binding Site BS04

Receptor Information
>6hqv Chain A (length=1555) Species: 759272 (Thermochaetoides thermophila DSM 1495) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPTRIAILGKEDIIVDHGIWLNFVAHDLLQTLPSSTYVLITDTNLYTTYV
PPFQAVFEAAAPRDVRLLTYAIPPGEYSKSRETKAEIEDWMLSHACTRDT
VIIALGGGVIGDMIGYVAATFMRGVRFVQVPTTLLAMVDSSIGGKTAIDT
PMGKNLIGAFWQPRRIYIDLAFLETLPVREFINGMAEVIKTAAIWNETEF
TALEENAAAILEAVRSKASSPAARLAPIRHILKRIVLGSARVKAEVVSAD
EREGGLRNLLNFGHSIGHAYEAILAPQVLHGECVAIGMVKEAELARYLGV
LRPSAVARLTKLIASYDLPTSVHDKRIAKLSAGKECPVDVLLQKMAVDKK
NEGRKKKIVLLSAIGKTYEKKATVVDDRAIRLVLSPSVRVTPGVPKGLSV
TVTPPGSKSISNRALVLAALGEGTTRIHGLLHSDDVQYMLAAIEQLHGAD
FSWEDAGEILVVTGKGGKLQASKEPLYLGNAGTASRFLTSVVALCAPSAV
SSTVLTGNARMKVRPIGALVDALRANGVGVKYLEKEKSLPVEVDAAGGFA
GGVIELAATVSSQYVSSILMAAPYAHQPVTLRLVGGKPISQPYIDMTIAM
MASFGIKVERSAEDPNTYLIPKGVYKNPPEYVVESDASSATYPLAVAAIT
GTTCTIPNIGSESLQGDARFAVEVLRPMGCAVEQTATSTTVTGPPIGTLK
AIPHVDMEPMTDAFLTAAVLAAVADGTTQITGIANQRVKECNRIAAMKDQ
LAKFGVQCNELEDGIEVIGKPYQELRNPVEGIYCYDDHRVAMSHSVLSTI
SPHPVLILERECTAKTWPGWWDILSQFFKVQLDGEEDPTGTDRSIFIVGM
RGAGKSTAGRWMSELLKRPLVDLDAELERREGMTIPEIIRGERGWEGFRQ
AELELLQDVIKNQSKGYIFSCGGGIVETEAARKLLIDYHKNGGPVLLVHR
DTDQVVEYLMRDKTRPAYSENIREVYERRKPWFYECSNLQYHSPHEDGSE
ALLQPPADFARFVKLIAGQSTHLEDVRAKKHSFFVSLTVPNVADALDIIP
RVVVGSDAVELRVDLLESYEPEFVARQVALLRAAAQVPIVYTVRTQSQGG
KFPDEDYDLALRLYQTGLRSGVEYLDLEMTMPDHILQAVTDAKGFTSIIA
SHHDPQCKLSWKSGSWIPFYNKALQYGDVIKLVGVAREMADNFALTNFKA
KMLAAHDNKPMIALNMGTAGKLSRVLNGFLTPVSHPALPSKAAPGQLSAT
EIRQALSLIGEIEPKSFYLFGKPISASRSPALHNTLFYKTGLPHHYSRFE
TDEASKALESLIRSPDFGGASVTIPLKLDIMPLLDSATDAARTIGAVNTI
IPQTRDGSTTTLVGDNTDWRGMVHALLHSSGSGSVVQRTAAPRGAAMVVG
SGGTARAAIYALHDLGFAPIWIVARSEERVAELVRGFDGYDLRRMTSPHQ
GKDNMPSVVISTIPATQPIDPSMREVIVEVLKHGHPSAEGKVLLEMAYQP
PRTPLMTLAEDQGWRTVGGLEVLAAQGWYQFQLWTGITPLYEEARAAVMG
EDSVE
Ligand information
Ligand ID3DS
InChIInChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1
InChIKeySLWWJZMPHJJOPH-PHDIDXHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1C(C(C(=O)C=C1C(=O)O)O)O
CACTVS 3.370O[C@@H]1CC(=CC(=O)[C@H]1O)C(O)=O
CACTVS 3.370O[CH]1CC(=CC(=O)[CH]1O)C(O)=O
ACDLabs 12.01O=C1C=C(C(=O)O)CC(O)C1O
OpenEye OEToolkits 1.7.6C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O
FormulaC7 H8 O5
Name(4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid;
3-dehydroshikimate
ChEMBL
DrugBankDB04347
ZINCZINC000100018238
PDB chain6hqv Chain A Residue 1605 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6hqv Architecture and functional dynamics of the pentafunctional AROM complex.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		E1086 R1088 K1207 R1250 P1258 A1268 A1269
Binding residue
(residue number reindexed from 1)		E1060 R1062 K1181 R1224 P1232 A1242 A1243
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R137 K159 E201 K257 E267 R271 N275 H278 H282 H294
Catalytic site (residue number reindexed from 1) R123 K145 E187 K243 E253 R257 N261 H264 H268 H280
Enzyme Commision number 1.1.1.25: shikimate dehydrogenase (NADP(+)).
2.5.1.19: 3-phosphoshikimate 1-carboxyvinyltransferase.
2.7.1.71: shikimate kinase.
4.2.1.10: 3-dehydroquinate dehydratase.
4.2.3.4: 3-dehydroquinate synthase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0003855 3-dehydroquinate dehydratase activity
GO:0003856 3-dehydroquinate synthase activity
GO:0003866 3-phosphoshikimate 1-carboxyvinyltransferase activity
GO:0004764 shikimate 3-dehydrogenase (NADP+) activity
GO:0004765 shikimate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0016491 oxidoreductase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
GO:0016829 lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009073 aromatic amino acid family biosynthetic process
GO:0009423 chorismate biosynthetic process
GO:0016310 phosphorylation
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6hqv, PDBe:6hqv, PDBj:6hqv
PDBsum6hqv
PubMed32632294
UniProtG0S061

[Back to BioLiP]