Structure of PDB 6znt Chain B Binding Site BS02

Receptor Information
>6znt Chain B (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
INLGEAERLMADPNYFAAMMVNQGEADGMVSGSSINYADAVRPILQTIGV
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 chain6znt Chain B Residue 802 [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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PDB6znt A rotary mechanism for allostery in bacterial hybrid malic enzymes.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		R535 K538 Y576 L584 P595 T614 V615 N616 L617 L714 N718 K722 Q748
Binding residue
(residue number reindexed from 1)		R96 K99 Y137 L145 P156 T175 V176 N177 L178 L275 N279 K283 Q309
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:6znt, PDBe:6znt, PDBj:6znt
PDBsum6znt
PubMed33623032
UniProtQ6MM15

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