Structure of PDB 2cwf Chain B Binding Site BS02

Receptor Information
>2cwf Chain B (length=337) Species: 323 (Pseudomonas syringae pv. tomato) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DQPTQTVSYPQLIDLLRRIFVVHGTSPEVADVLAENCASAQRDGSHSHGI
FRIPGYLSSLASGWVDGKAVPVVEDVGAAFVRVDACNGFAQPALAAARSL
LIDKARSAGVAILAIRGSHHFAALWPDVEPFAEQGLVALSMVNSMTCVVP
HGARQPLFGTNPIAFGAPRAGGEPIVFDLATSAIAHGDVQIAAREGRLLP
AGMGVDRDGLPTQEPRAILDGGALLPFGGHKGSALSMMVELLAAGLTGGN
FSFEFDWSKHPGAQTPWTGQLLIVIDPDKGAGQHFAQRSEELVRQLHGVG
QERLPGDRRYLERARSMAHGIVIAQADLERLQELAGH
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/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/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
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)OP(=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[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
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)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain2cwf Chain B Residue 1510 [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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PDB2cwf Crystal structures of Delta1-piperideine-2-carboxylate/Delta1-pyrroline-2-carboxylate reductase belonging to a new family of NAD(P)H-dependent oxidoreductases: conformational change, substrate recognition, and stereochemistry of the reaction
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H54 H126 A128 A129 L130 T166 P168 F183 D184 L185 A186 R309 G312 R314 R315
Binding residue
(residue number reindexed from 1)		H48 H120 A122 A123 L124 T160 P162 F177 D178 L179 A180 R303 G306 R308 R309
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H54
Catalytic site (residue number reindexed from 1) H48
Enzyme Commision number 1.4.1.17: N-methylalanine dehydrogenase.
1.5.1.21: 1-piperideine-2-carboxylate/1-pyrroline-2-carboxylate reductase (NADPH).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0047125 delta1-piperideine-2-carboxylate reductase activity
GO:0050132 N-methylalanine dehydrogenase activity
GO:0050241 pyrroline-2-carboxylate reductase activity
GO:0070401 NADP+ binding
Biological Process
GO:0006560 proline metabolic process
GO:0030416 methylamine metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:2cwf, PDBe:2cwf, PDBj:2cwf
PDBsum2cwf
PubMed16192274
UniProtQ4U331|PY2CR_PSEUB Delta(1)-pyrroline-2-carboxylate/Delta(1)-piperideine-2-carboxylate reductase (Gene Name=dpkA)

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