Structure of PDB 7qh2 Chain E Binding Site BS01

Receptor Information
>7qh2 Chain E (length=265) Species: 33952 (Acetobacterium woodii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSKILVCIKQVPGTSNVEVDPETGVLIRDGVESKLNPYDLFGLETAFRLK
EQLGGTITTLSMGPMQSKEVLMESFYMGADEGCLLSDRKFGGADVVATSY
TLAQGTKRLGDFDLIICGKQTTDGDTAQVGPEMAEFLGIPHVTNVIKILA
ADEKGLTLQMNMEESLEIQRVPYPCLITVDKDIYTPRLPSYKRKLDISKN
PEIKILTLKDMYDTNEKKYGLSGSPTQVERIFPPESNVEKTSFEGDGKVL
AKALLGILTEKKYLG
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain7qh2 Chain E Residue 301 [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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PDB7qh2 Structure-based electron-confurcation mechanism of the Ldh-EtfAB complex.
Resolution2.43 Å
Binding residue
(original residue number in PDB)		C7 K9 D39 M62 D94 V95 L102 G118 Q120 T121 T126 A127 V129
Binding residue
(residue number reindexed from 1)		C7 K9 D39 M62 D94 V95 L102 G118 Q120 T121 T126 A127 V129
Annotation score2
Enzymatic activity
Enzyme Commision number 1.1.1.436: lactate dehydrogenase (NAD(+),ferredoxin).
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:7qh2, PDBe:7qh2, PDBj:7qh2
PDBsum7qh2
PubMed35748623
UniProtH6LBB0|LCTB_ACEWD Lactate dehydrogenase (NAD(+),ferredoxin) subunit LctB (Gene Name=lctB)

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