Structure of PDB 8a1h Chain A Binding Site BS01

Receptor Information
>8a1h Chain A (length=516) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRYSVVRLILGDQLNHAHSWFSEHRDDVLYLIAELHQEQEYVRHHIQKQC
AFFAAMQAFADYLSAEGHHVWHLDLDASAQYNDLPDLIAQICQQVQADAF
QYQRPDEYRLLEQMANLRLSGITIGCVDTEHFLLPFAEIPEQFPASKAVL
MEHFYRRMRKRFGYLMTADGKPEGGQWNFDADNRNKLKSPDLLQLPTPLC
FDNPVASIKARIERHRIPSIGQVGESLLWPINRAQALSLLAHFCQICLPN
FGRFQDAMTAQHPHRWSLYHSRLSFALNSKLLSPREVIEATISAYRAAQG
QISLAQVEGFVRQILGWREYVRGMYWSNMPHYQTRNHLGAQRPLPSYFWN
GQTKMRCLQQAITQSLDFGYAHHIQRLMVTGNFALLTECDPDQVDAWYLG
IYIDAIEWVELPNTRGMALFADGGLIATKPYSASGSYINKMSDYCASCAY
QVKLKSGEKACPLNSLYWRFMLKHRDRLANNPRIGMLYKTWDKMTSDSQQ
AILSTADAYLSQIESL
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 chain8a1h Chain A Residue 601 [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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PDB8a1h Structural and Functional Analysis of a Prokaryotic (6-4) Photolyase from the Aquatic Pathogen Vibrio Cholerae † .
Resolution1.65 Å
Binding residue
(original residue number in PDB)		F271 H290 S291 R292 S294 N298 Q333 I334 R338 Y390 H393 R396 L397 Y418 D424 A425 V429 E430 N433 T434
Binding residue
(residue number reindexed from 1)		F251 H270 S271 R272 S274 N278 Q313 I314 R318 Y370 H373 R376 L377 Y398 D404 A405 V409 E410 N413 T414
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003674 molecular_function
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0008150 biological_process
Cellular Component
GO:0005575 cellular_component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8a1h, PDBe:8a1h, PDBj:8a1h
PDBsum8a1h
PubMed36692077
UniProtQ9KLD7

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