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Structure of PDB 6t3e Chain B Binding Site BS02

Receptor Information
>6t3e Chain B (length=325) Species: 523849 (Thermococcus litoralis DSM 5473) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLLLSRSDLEKLISMKEVIESVERAFLELYNGKAKVPLRTIIEVEKHNGF
ILYMPSYLEDSEALAVKVVSLYPENTKKGLPSVLASILLNDPKTGAPLAL
MEGTFITAMRTGAASGVATKYLARKDSKIAGIIGAGVQARTQLWAVCEVR
NIEKALVYDINPKNAKKFAEEMSKKLGIEIKTVESAREATEKSDILIVAT
TAREPVVKGGWIREGTHINSVGWVGRDARELDSETVRKSKLVVDSKEGVL
NESGDIIIPMKEGVIDEGHIHAELAEIVAGVKKGRENNREITLFKSVGLA
IEDAITAKLAYEKALEHGVGTNVEL
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 chain6t3e 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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PDB6t3e Structure of Thermococcus litoralis Delta1-pyrroline-2-carboxylate reductase in complex with NADH and L-proline.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		S86 T115 G140 V141 Q142 D163 I164 A203 T204 T205 A206 V210 V225 G226 W227 S300 V301 G302
Binding residue
(residue number reindexed from 1)		S82 T111 G136 V137 Q138 D159 I160 A199 T200 T201 A202 V206 V221 G222 W223 S296 V297 G298
Annotation score3
Enzymatic activity
Enzyme Commision number 1.5.1.21: 1-piperideine-2-carboxylate/1-pyrroline-2-carboxylate reductase (NADPH).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0000286 alanine dehydrogenase activity
GO:0051287 NAD binding
Biological Process
GO:0006522 alanine metabolic process
Cellular Component
GO:0005737 cytoplasm

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Cellular Component
External links

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