Structure of PDB 5mac Chain A Binding Site BS01

Receptor Information
>5mac Chain A (length=473) Species: 29291 (Methanococcoides burtonii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSLIYEDLVKSLDSKQQAYVDLKLPDPTNGEFLLAVFHMIPGGDLNVLQA
AAEIAAESSTGTNIKVSTETAFSRTMNARVYQLDLERELVWIAYPWRLFD
RGGNVQNILTYIIGNILGMKEIQALKLMDIWFPPSMLEQYDGPSYTVDDM
RKYLDVYDRPILGTIVKPKMGLTSAEYAEVCYDFWVGGGDFVKNDEPQAN
QDFCPYEKMVAHVKEAMDKAVKETGQKKVHSFNVSAADFDTMIERCEMIT
NAGFEPGSYAFLIDGITAGWMAVQTLRRRYPDVFLHFHRAAHGAFTRQEN
PIGFSVLVLSKFARLAGASGIHTGTAGIGKMKGTPAEDVVAAHSIQYLKS
PGHFFEQTWSKIMDTDKDVINLVNEDLAHHVILEDDSWRAMKKCCPIVSG
GLNPVKLKPFIDVMENVDFITTMGSGVHSHPGGTQSGAKALVQACDAYLQ
GMDIEEYAKDHKELAEAIEFYLN
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 chain5mac Chain A Residue 501 [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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PDB5mac A unique structural domain in Methanococcoides burtonii ribulose-1,5-bisphosphate carboxylase/oxygenase (Rubisco) acts as a small subunit mimic.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		I165 K167 K169 K193 D195 E196 H288 R289 H322 K330 S399 G400 G401 G424 S425
Binding residue
(residue number reindexed from 1)		I165 K167 K169 K193 D195 E196 H288 R289 H322 K330 S399 G400 G401 G424 S425
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) K167 K193 N194 D195 E196 H288 H322 K330
Catalytic site (residue number reindexed from 1) K167 K193 N194 D195 E196 H288 H322 K330
Enzyme Commision number 4.1.1.39: ribulose-bisphosphate carboxylase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0016829 lyase activity
GO:0016984 ribulose-bisphosphate carboxylase activity
GO:0046872 metal ion binding
Biological Process
GO:0015977 carbon fixation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5mac, PDBe:5mac, PDBj:5mac
PDBsum5mac
PubMed28154188
UniProtQ12TQ0

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