Structure of PDB 7my9 Chain B Binding Site BS02
Receptor Information
>7my9 Chain B (length=1216) Species:
707241
(Sinorhizobium meliloti SM11) [
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APAPFADFAPPVRPQSTLRRAITAAYRRPETECLPPLVEAATQSKEIRDA
AASTARKLIEALRGKHSGSGVEGLVQEYSLSSQEGVALMCLAEALLRIPD
TATRDALIRDKIADGNWKSHRSLFVNAATWGLVVTGKLTSTVNDRSLAAA
LTRLISRCGEPVIRRGVDMAMRMMGEQFVTGETIREALKRSKELEEKGFS
YSYDMLGEAATTAADAERYYRDYESAIHAIGKASAGRGIYEGPGISIKLS
ALHPRYSRAQAARVMGELLPRVKALALLAKNYDIGLNIDAEEADRLELSL
DLLEVLCLDGDLSGWNGMGFVVQAYGKRCPFVLDFIIDLARRSGRRIMVR
LVKGAYWDAEIKRAQLDGLADFPVFTRKIHTDVSYIACAAKLLAATDVVF
PQFATHNAQTLAAIYHMAGKDFHVGKYEFQCLHGMGEPLYEEVVGRGKLD
RPCRIYAPVGTHETLLAYLVRRLLENGANSSFVHRINDPKVSIDELIADP
VEVVRAMPVVGAKHDRIALPAELFGDARTNSAGLDLSNEETLASLTEALR
ESAAMKWTALPQLATGPAAGETRTVLNPGDHRDVVGSVTETSEEDARRAV
RLAADAAPDWAAVPPSERAACLDRAAELMQARMPTLLGLIIREAGKSALN
AIAEVREAIDFLRYYAEQTRRTLGPGHGPLGPIVCISPWNFPLAIFTGQI
AAALVAGNPVLAKPAEETPLIAAEGVRILREAGIPASALQLLPGDGRVGA
ALVAAAETAGVMFTGSTEVARLIQAQLADRLSPAGRPIPLIAETGGQNAM
IVDSSALAEQVVGDVITSAFDSAGQRCSALRVLCLQEDVADRILTMLKGA
LHELHIGRTDRLSVDVGPVITSEAKDNIEKHIERMRGLGRKVEQIGLASE
TGVGTFVPPTIIELEKLSDLQREVFGPVLHVIRYRRDDLDRLVDDVNATG
YGLTFGLHTRLDETIAHVTSRIKAGNLYINRNIIGAVVGVQPFGGRGLSG
TGPKAGGPLYLGRLVTTAPVPPQHSSVHTDPVLLDFAKWLDGKGARAEAE
AARNAGSSSALGLDLELPGPVGERNLYTLHARGRILLVPATESGLYHQLA
AALATGNSVAIDAASGLQASLKNLPQTVGLRVSWSKDWAADGPFAGALVE
GDAERIRAVNKAIAALPGPLLLVQAASSGEIARNPDAYCLNWLVEEVSAS
INTAAAGGNASLMAIG
Ligand information
Ligand ID
FAD
InChI
InChI=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
InChIKey
VWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
Software
SMILES
CACTVS 3.341
Cc1cc2N=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 1.5.0
Cc1cc2c(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 1.5.0
Cc1cc2c(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 3.341
Cc1cc2N=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 10.04
O=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
Formula
C27 H33 N9 O15 P2
Name
FLAVIN-ADENINE DINUCLEOTIDE
ChEMBL
CHEMBL1232653
DrugBank
DB03147
ZINC
ZINC000008215434
PDB chain
7my9 Chain B Residue 1303 [
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Receptor-Ligand Complex Structure
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PDB
7my9
Photoinduced Covalent Irreversible Inactivation of Proline Dehydrogenase by S-Heterocycles.
Resolution
1.628 Å
Binding residue
(original residue number in PDB)
D306 A307 V338 Q340 R367 V369 K370 G371 A372 Y373 W374 F392 T393 R394 K395 T398 A421 T422 H423 N424 C448 L449 E492 S498 F499
Binding residue
(residue number reindexed from 1)
D289 A290 V321 Q323 R350 V352 K353 G354 A355 Y356 W357 F375 T376 R377 K378 T381 A404 T405 H406 N407 C431 L432 E475 S481 F482
Annotation score
2
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:0000166
nucleotide binding
GO:0003677
DNA binding
GO:0003700
DNA-binding transcription factor activity
GO:0003842
1-pyrroline-5-carboxylate dehydrogenase activity
GO:0004657
proline dehydrogenase activity
GO:0016491
oxidoreductase activity
GO:0016620
oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
Biological Process
GO:0006355
regulation of DNA-templated transcription
GO:0006560
proline metabolic process
GO:0006561
proline biosynthetic process
GO:0006562
proline catabolic process
GO:0010133
proline catabolic process to glutamate
Cellular Component
GO:0009898
cytoplasmic side of plasma membrane
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:7my9
,
PDBe:7my9
,
PDBj:7my9
PDBsum
7my9
PubMed
34542291
UniProt
F7X6I3
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