Structure of PDB 6znu Chain E Binding Site BS02

Receptor Information
>6znu Chain E (length=337) Species: 264462 (Bdellovibrio bacteriovorus HD100) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVFIRSAINRVHQNSAANGGELPRIVFPEGTSTKVLKALATLVEEKICQP
ILLGYPERVKEKIKALDIPLLNDVSIVHPSSHPKYFSFVEKLYSLRQRKG
INLGRAERLMADPNYFAAMMVNQGEADGMVSGSSINYADAVRPILQTIGV
YKEGIPAGLNFVLLEDKFLVLADTTVNLNPTAEQCAQIALQAAKIVEYFG
IEPRVAMLSYSNFSGAEGTPRKMKKAAEIARSLRPDLMIEGDMQADTAVN
PEIMERLFPFSGLKGGANVLVFPNLESSNIAYKLIQQIGKAEVIGPFLTG
VRRSANVLQRTTTVDGIVNSVVFTALEAQYIKEVLKS
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 chain6znu Chain E Residue 801 [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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PDB6znu A rotary mechanism for allostery in bacterial hybrid malic enzymes.
Resolution2.33 Å
Binding residue
(original residue number in PDB)		R535 K538 Y576 A577 V580 L584 Q585 V589 P595 T614 V615 N718 Y721 K722
Binding residue
(residue number reindexed from 1)		R96 K99 Y137 A138 V141 L145 Q146 V150 P156 T175 V176 N279 Y282 K283
Annotation score2
Enzymatic activity
Enzyme Commision number 1.1.1.40: malate dehydrogenase (oxaloacetate-decarboxylating) (NADP(+)).
Gene Ontology
Molecular Function
GO:0016746 acyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:6znu, PDBe:6znu, PDBj:6znu
PDBsum6znu
PubMed33623032
UniProtQ6MM15

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