Structure of PDB 3wqp Chain I Binding Site BS02

Receptor Information
>3wqp Chain I (length=436) Species: 69014 (Thermococcus kodakarensis KOD1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDYYVDKGYEPSKKRDIIAVFRVTPAEGYTIEQAAGAVAAESSTGTWTTL
YPWYEQERWADLSAKAYDFHDMGDGSWIVRIAYPFHAFEEANLPGLLASI
AGNIFGMKRVKGLRLEDLYFPEKLIREFDGPAFGIEGVRKMLEIKDRPIY
GVVPKPKVGYSPEEFEKLAYDLLSNGADYMKDDENLTSPWYNRFEERAEI
MAKIIDKVENETGEKKTWFANITADLLEMEQRLEVLADLGLKHAMVDVVI
TGWGALRYIRDLAADYGLAIHGHRAMHAAFDRNPYHGISMFVLAKLYRLI
GIDQLHVGTAGAGKLEGGKWDVIQNARILRESHYKPDENDVFHLEQKFYS
IKAAFPTSSGGLHPGNIQPVIEALGTDIVLQLGGGTLGHPDGPAAGARAV
RQAIDAIMQGIPLDEYAKTHKELARALEKWGHVTPV
Ligand information
Ligand IDCAP
InChIInChI=1S/C6H14O13P2/c7-3(1-18-20(12,13)14)4(8)6(11,5(9)10)2-19-21(15,16)17/h3-4,7-8,11H,1-2H2,(H,9,10)(H2,12,13,14)(H2,15,16,17)/t3-,4-,6-/m1/s1
InChIKeyITHCSGCUQDMYAI-ZMIZWQJLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C(C(C(COP(=O)(O)O)(C(=O)O)O)O)O)OP(=O)(O)O
CACTVS 3.341O[CH](CO[P](O)(O)=O)[CH](O)[C](O)(CO[P](O)(O)=O)C(O)=O
ACDLabs 10.04O=P(O)(O)OCC(O)C(O)C(O)(C(=O)O)COP(=O)(O)O
OpenEye OEToolkits 1.5.0C([C@H]([C@H]([C@](COP(=O)(O)O)(C(=O)O)O)O)O)OP(=O)(O)O
CACTVS 3.341O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@](O)(CO[P](O)(O)=O)C(O)=O
FormulaC6 H14 O13 P2
Name2-CARBOXYARABINITOL-1,5-DIPHOSPHATE
ChEMBL
DrugBank
ZINC
PDB chain3wqp Chain I Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3wqp Mutation design of thermophilic Rubisco based on the three-dimensional structure enhances its activity at ambient temperature
Resolution2.25 Å
Binding residue
(original residue number in PDB)		K163 K189 E192 H281 R282 H314 K322 L323 S367 G368 G369 Q389 G391 G392
Binding residue
(residue number reindexed from 1)		K155 K181 E184 H273 R274 H306 K314 L315 S359 G360 G361 Q381 G383 G384
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) K163 K189 D190 D191 E192 H281 H314 K322
Catalytic site (residue number reindexed from 1) K155 K181 D182 D183 E184 H273 H306 K314
Enzyme Commision number 4.1.1.39: ribulose-bisphosphate carboxylase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0016491 oxidoreductase activity
GO:0016829 lyase activity
GO:0016984 ribulose-bisphosphate carboxylase activity
GO:0046872 metal ion binding
Biological Process
GO:0006196 AMP catabolic process
GO:0015977 carbon fixation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3wqp, PDBe:3wqp, PDBj:3wqp
PDBsum3wqp
PubMed
UniProtO93627|RBL_THEKO Ribulose bisphosphate carboxylase (Gene Name=rbcL)

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