Structure of PDB 3tri Chain A Binding Site BS01

Receptor Information
>3tri Chain A (length=272) Species: 777 (Coxiella burnetii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTSNITFIGGGNMARNIVVGLIANGYDPNRICVTNRSLDKLDFFKEKCGV
HTTQDNRQGALNADVVVLAVKPHQIKMVCEELKDILSETKILVISLAVGV
TTPLIEKWLGKASRIVRAMPNTPSSVRAGATGLFANETVDKDQKNLAESI
MRAVGLVIWVSSEDQIEKIAALSGSGPAYIFLIMEALQEAAEQLGLTKET
AELLTEQTVLGAARMALETEQSVVQLRQFVTSPGGTTEQAIKVLESGNLR
ELFIKALTAAVNRAKELSKTVD
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
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(=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[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]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)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain3tri Chain A Residue 281 [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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PDB3tri Structural genomics for drug design against the pathogen Coxiella burnetii.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G10 G12 N13 M14 N36 R37 S38 K41 N57 A70 V71 K72 Q75 M78 L97 A98 V99 M120 P121
Binding residue
(residue number reindexed from 1)		G9 G11 N12 M13 N35 R36 S37 K40 N56 A69 V70 K71 Q74 M77 L96 A97 V98 M119 P120
Annotation score4
Enzymatic activity
Enzyme Commision number 1.5.1.2: pyrroline-5-carboxylate reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004735 pyrroline-5-carboxylate reductase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0006561 proline biosynthetic process
GO:0055129 L-proline biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3tri, PDBe:3tri, PDBj:3tri
PDBsum3tri
PubMed26033498
UniProtQ83A21

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