Structure of PDB 7pcm Chain A Binding Site BS05

Receptor Information
>7pcm Chain A (length=340) Species: 271848 (Burkholderia thailandensis E264) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NDLIYQDEHASLQPLEGRTVAVIGYGIQGRAFAANLRDSGVAVRVGNIDD
RYFELARAEGHRVTNIAEAVAHADIVLLLIPDEAHGAVFDVDIAPNLRDG
ALLCVAHGHSLVQGDVRPLPGRDLAMLAPRMYGDPIRRYYLAGQGAPAYF
DIVADHTGRARDRVLAIARAVGFTRAGVMALGYRQETFLDLFQEQFLAPA
LVDLVETGFQVLVERGFNPKAALLEVYGSGEMGKMMLDGADIGLDEVVAL
QGSPTCQVGYHRWRGRTLPTAVRELAARVLDQIEGGDFSAYLKEQASNDY
ASLDDARRAALKRPLNVAHAQVRAAFRFPTEAAGGLYQAA
Ligand information
Ligand IDNAI
InChIInChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
FormulaC21 H29 N7 O14 P2
Name1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
NADH
ChEMBLCHEMBL1234616
DrugBankDB00157
ZINCZINC000008215403
PDB chain7pcm Chain B Residue 402 [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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PDB7pcm Pathogenic bacteria remodel central metabolic enzyme to build a cyclopropanol warhead.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		Q252 S254
Binding residue
(residue number reindexed from 1)		Q251 S253
Annotation score3
Enzymatic activity
Enzyme Commision number 1.1.1.86: ketol-acid reductoisomerase (NADP(+)).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004455 ketol-acid reductoisomerase activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009082 branched-chain amino acid biosynthetic process
GO:0009097 isoleucine biosynthetic process
GO:0009099 L-valine biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7pcm, PDBe:7pcm, PDBj:7pcm
PDBsum7pcm
PubMed35906404
UniProtQ2T3G7

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