Structure of PDB 7mwt Chain A Binding Site BS01

Receptor Information
>7mwt Chain A (length=499) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSVSRAAITAAYRRPETEAVSMLLEQARLPQPVAEQAHKLAYQLADKLRN
QKNASGRAGMVQGLLQEFSLSSQEGVALMCLAEALLRIPDKATRDALIRD
KILFVNAATWGLLFASLSRSLNRIIGKSGEPLIRKGVDMAMRLMGEQFVT
GETIAEALANARKLEEKGFRYSYDMLGEAALTAADAQAYMVSYQQAIHAI
GKASNGRGIYEGPGISIKLSALHPRYSRAQYDRVMEELYPRLKSLTLLAR
QYDIGINIDAEESDRLEISLDLLEKLCFEPELAGWNGIGFVIQAYQKRCP
LVIDYLIDLATRSRRRLMIRLVKGAYWDSEIKRAQMDGLEGYPVYTRKVY
TDVSYLACAKKLLAVPNLIYPQFATHNAHTLAAIYQLAGQNYYPGQYEFQ
CLHGMGEPLYEQVTGKVADGKLNRPCRIYAPVGTHETLLAYLVRRLLENG
ANTSFVNRIADTSLPLDELVADPVTAVEKLAQQEGQTGLPHPKIPLPRD
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain7mwt Chain A Residue 2001 [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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PDB7mwt Structure-affinity relationships of reversible proline analog inhibitors targeting proline dehydrogenase.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		D370 A371 V402 Q404 R431 V433 K434 G435 A436 Y437 W438 Y456 T457 R458 K459 T462 A485 T486 H487 N488 C512 L513 E559 S565
Binding residue
(residue number reindexed from 1)		D259 A260 V291 Q293 R320 V322 K323 G324 A325 Y326 W327 Y345 T346 R347 K348 T351 A374 T375 H376 N377 C401 L402 E448 S454
Annotation score2
Enzymatic activity
Enzyme Commision number 1.2.1.88: L-glutamate gamma-semialdehyde dehydrogenase.
1.5.5.2: proline dehydrogenase.
Gene Ontology
Molecular Function
GO:0003842 1-pyrroline-5-carboxylate dehydrogenase activity
GO:0004657 proline dehydrogenase activity
Biological Process
GO:0006562 proline catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7mwt, PDBe:7mwt, PDBj:7mwt
PDBsum7mwt
PubMed35018940
UniProtP09546|PUTA_ECOLI Bifunctional protein PutA (Gene Name=putA)

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