Structure of PDB 1pt9 Chain B Binding Site BS01

Receptor Information
>1pt9 Chain B (length=182) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PMEISGTHTEINLDNAIDMIREANSIIITPGYGLCAAKAQYPIADLVKML
TEQGKKVRFGIHPVAGRMPGQLNVLLAEAGVPYDIVLEMDEINHDFPDTD
LVLVIGANDTVNSAAQEDPNSIIAGMPVLEVWKSKQVIVMKRSLGVGYAA
VDNPIFYKPNTAMLLGDAKKTCDALQAKVRES
Ligand information
Ligand IDTAP
InChIInChI=1S/C21H28N7O16P3S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(43-45(32,33)34)14(30)11(42-21)6-40-47(37,38)44-46(35,36)39-5-10-13(29)15(31)20(41-10)27-3-1-2-9(4-27)18(23)48/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,48)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyOJNFDOAQUXJWED-NNYOXOHSSA-N
SMILES
SoftwareSMILES
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)OP(=O)(O)O)O)O)O)C(=S)N
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=S)N
CACTVS 3.341NC(=S)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=S)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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
FormulaC21 H28 N7 O16 P3 S
Name7-THIONICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
TATP
ChEMBLCHEMBL1236188
DrugBankDB01763
ZINC
PDB chain1pt9 Chain B 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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PDB1pt9 Interactions between transhydrogenase and thio-nicotinamide analogues of NAD(H) and NADP(H) underline the importance of nucleotide conformational changes in coupling to proton translocation
Resolution2.42 Å
Binding residue
(original residue number in PDB)		G53 G55 V86 G88 R89 M90 P91 G128 A129 N130 D131 T132 K163 R164 S165 V168 G169 Y170 D189 A190
Binding residue
(residue number reindexed from 1)		G31 G33 V64 G66 R67 M68 P69 G106 A107 N108 D109 T110 K141 R142 S143 V146 G147 Y148 D167 A168
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Y54 R89 D131 Y170
Catalytic site (residue number reindexed from 1) Y32 R67 D109 Y148
Enzyme Commision number 7.1.1.1: proton-translocating NAD(P)(+) transhydrogenase.
External links
PDB RCSB:1pt9, PDBe:1pt9, PDBj:1pt9
PDBsum1pt9
PubMed12791694
UniProtQ13423|NNTM_HUMAN NAD(P) transhydrogenase, mitochondrial (Gene Name=NNT)

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