Structure of PDB 6qti Chain A Binding Site BS02

Receptor Information
>6qti Chain A (length=1038) Species: 9940 (Ovis aries) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKPGIPYKQLTVGVPKEIFQNEKRVALSPAGVQALVKQGFNVVVESGAGE
ASKFSDDHYRAAGAQIQGAKEVLASDLVVKVRAPMLNPTLGIHEADLLKT
SGTLISFIYPAQNPDLLNKLSKRNTTVLAMDQVPRVTIAQGYDALSSMAN
IAGYKAVVLAANHFGRFFTGQITAAGKVPPAKILIVGGGVAGLASAGAAK
SMGAIVRGFDTRAAALEQFKSLGAEPLEVDLKESGEGQGGYAKEMSKEFI
EAEMKLFAQQCKEVDILISTALIPGKKAPILFNKEMIESMKEGSVVVDLA
AEAGGNFETTKPGELYVHKGITHIGYTDLPSRMATQASTLYSNNITKLLK
AISPDKDNFYFEVKDDFDFGTMGHVIRGTVVMKDGQVIFPAPTPKNIPQG
APVKQKTVAELEAEKAATITPFRKTMTSASVYTAGLTGILGLGIAAPNLA
FSQMVTTFGLAGIVGYHTVWGVTPALHSPLMSVTNAISGLTAVGGLVLMG
GHLYPSTTSQGLAALATFISSVNIAGGFLVTQRMLDMFKRPTDPPEYNYL
YLLPAGTFVGGYLASLYSGYNIEQIMYLGSGLCCVGALAGLSTQGTARLG
NALGMIGVAGGLAATLGGLKPCPELLAQMSGAMALGGTIGLTIAKRIQIS
DLPQLVAAFHSLVGLAAVLTCIAEYIIEYPHFATDAAANLTKIVAYLGTY
IGGVTFSGSLVAYGKLQGILKSAPLLLPGRHLLNAGLLAASVGGIIPFMM
DPSFTTGITCLGSVSALSAVMGVTLTAAIGGADMPVVITVLNSYSGWALC
AEGFLLNNNLLTIVGALIGSSGAILSYIMCVAMNRSLANVILGGYGTTST
AGGKPMEISGTHTEINLDNAIDMIREANSIIITPGYGLCAAKAQYPIADL
VKMLSEQGKKVRFGIHPVAGRMPGQLNVLLAEAGVPYDIVLEMDEINHDF
PDTDLVLVIGANDTVNSAAQEDPNSIIAGMPVLEVWKSKQVIVMKRSLGV
GYAAVDNPIFYKPNTAMLLGDAKKTCDALQAKVRESYQ
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/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/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[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 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[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
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain6qti Chain A Residue 1102 [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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PDB6qti Structure and mechanism of mitochondrial proton-translocating transhydrogenase.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		R139 G191 G192 G193 D214 T215 R216 G244 Y245 A246 E257 L276 I277
Binding residue
(residue number reindexed from 1)		R135 G187 G188 G189 D210 T211 R212 G240 Y241 A242 E253 L272 I273
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R28 R86 F111 Y113 D135 R139 Q144 D147 S150 Y245 E306 D967
Catalytic site (residue number reindexed from 1) R24 R82 F107 Y109 D131 R135 Q140 D143 S146 Y241 E302 D963
Enzyme Commision number 7.1.1.1: proton-translocating NAD(P)(+) transhydrogenase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
Biological Process
GO:1902600 proton transmembrane transport

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6qti, PDBe:6qti, PDBj:6qti
PDBsum6qti
PubMed31462775
UniProtW5PFI3|NNTM_SHEEP NAD(P) transhydrogenase, mitochondrial (Gene Name=NNT)

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