Structure of PDB 6abw Chain A Binding Site BS01

Receptor Information
>6abw Chain A (length=369) Species: 399549 (Metallosphaera sedula DSM 5348) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENVFIKTTSLTYIDGENGILRYGGYDIEDLVEHTSFEEVVHLMLYGDLPT
KLQLQRLKSALDEAYEVPQQVIDMIYSLPRDSDAVGMMETAFSALSSIYG
MPWNKATNRDNAVKLVARASTVVANVLRAKEGKKPAIPEPSESFAKSFLK
ASFSRTPTEEEVKAMDAALILYADHEVPASTTAALVTSSTLSDIYSCVVA
ALAALKGPLHGGAAEEAFKQFVEIGEPDMTESWFKRKIIEGKSRLMGFGH
RVYKTYDPRAKIFKKYAKVISERNSDARKYFEIAQKLEELGVETFGAKHI
YPNTDFYSGVVFYALGFPVYMFTSLFALSRTLGWTAHVIEYVEDQHRLIR
PRALYVGPLKRDVVPIELR
Ligand information
Ligand IDACO
InChIInChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
InChIKeyZSLZBFCDCINBPY-ZSJPKINUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC23 H38 N7 O17 P3 S
NameACETYL COENZYME *A
ChEMBLCHEMBL1230809
DrugBank
ZINCZINC000008551095
PDB chain6abw Chain A Residue 403 [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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PDB6abw Crystal structure and biochemical properties of msed_0281, the citrate synthase from Metallosphaera sedula.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		P216 H218 G219 G220 A221 R252 L253 M254 F256 G257 H258 R259 F303 I308
Binding residue
(residue number reindexed from 1)		P208 H210 G211 G212 A213 R244 L245 M246 F248 G249 H250 R251 F295 I300
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S188 H218 H258 R267 D313
Catalytic site (residue number reindexed from 1) S180 H210 H250 R259 D305
Enzyme Commision number 2.3.3.16: citrate synthase (unknown stereospecificity).
Gene Ontology
Molecular Function
GO:0004108 citrate (Si)-synthase activity
GO:0016746 acyltransferase activity
GO:0036440 citrate synthase activity
GO:0046912 acyltransferase activity, acyl groups converted into alkyl on transfer
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006099 tricarboxylic acid cycle
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6abw, PDBe:6abw, PDBj:6abw
PDBsum6abw
PubMed30611567
UniProtA4YDF6

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