Structure of PDB 7mj1 Chain E Binding Site BS01

Receptor Information
>7mj1 Chain E (length=211) Species: 220668 (Lactiplantibacillus plantarum WCFS1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANVDLDRQRRNGFPEVIYGAGKTATQIVGIVQALSQQTLPILTTRLSAEK
FAALQPALPTAVYHATAQCMTVGEQPAPKTPGYIAVVTAGTSDQPVAEEA
AVTAETFGNRVERVYDVGVAGIHRLFAKLDVIRGARVVIVIAGMEGALAS
VVGGLVDKPVIAVPTSVGYGTSFQGMTALLTMLNSCASGITVVNIDNGFG
AAYSASMVNQM
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 chain7mj1 Chain E Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7mj1 The LarB carboxylase/hydrolase forms a transient cysteinyl-pyridine intermediate during nickel-pincer nucleotide cofactor biosynthesis.
Resolution3.402 Å
Binding residue
(original residue number in PDB)		A124 G125 T126 S127 D128 V154 A177 G178 M179 A182 L183
Binding residue
(residue number reindexed from 1)		A89 G90 T91 S92 D93 V119 A142 G143 M144 A147 L148
Annotation score3
Enzymatic activity
Enzyme Commision number 2.5.1.143: pyridinium-3,5-biscarboxylic acid mononucleotide synthase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0016787 hydrolase activity
Biological Process
GO:0006189 'de novo' IMP biosynthetic process
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7mj1, PDBe:7mj1, PDBj:7mj1
PDBsum7mj1
PubMed34548397
UniProtF9UST0|LARB_LACPL Pyridinium-3,5-biscarboxylic acid mononucleotide synthase (Gene Name=larB)

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