Structure of PDB 6znu Chain A Binding Site BS01

Receptor Information
>6znu Chain A (length=336) Species: 264462 (Bdellovibrio bacteriovorus HD100) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VFIRSAINRVHQNSAANGGELPRIVFPEGTSTKVLKALATLVEEKICQPI
LLGYPERVKEKIKALDIPLLNDVSIVHPSSHPKYFSFVEKLYSLRQRKGI
NLGRAERLMADPNYFAAMMVNQGEADGMVSGSSINYADAVRPILQTIGVY
KEGIPAGLNFVLLEDKFLVLADTTVNLNPTAEQCAQIALQAAKIVEYFGI
EPRVAMLSYSNFSGAEGTPRKMKKAAEIARSLRPDLMIEGDMQADTAVNP
EIMERLFPFSGLKGGANVLVFPNLESSNIAYKLIQQIGKAEVIGPFLTGV
RRSANVLQRTTTVDGIVNSVVFTALEAQYIKEVLKS
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 A 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 R581 L584 Q585 P595 T614 V615 N616 N718 Y721 K722 Q748
Binding residue
(residue number reindexed from 1)		R95 K98 Y136 A137 R141 L144 Q145 P155 T174 V175 N176 N278 Y281 K282 Q308
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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