Structure of PDB 3ict Chain B Binding Site BS02

Receptor Information
>3ict Chain B (length=553) Species: 198094 (Bacillus anthracis str. Ames) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRKIVVVGGVAGGASVAARLRRLSEEDEIIMVERGEYISFANCGLPYYIG
GVITERQKLLVQTVERMSKRFNLDIRVLSEVVKINKEEKTITIKNVTTNE
TYNEAYDVLILSPGAKPIVPSIPGIEEAKALFTLRNVPDTDRIKAYIDEK
KPRHATVIGGGFIGVEMVENLRERGIEVTLVEMANQVMPPIDYEMAAYVH
EHMKNHDVELVFEDGVDALEENGAVVRLKSGSVIQTDMLILAIGVQPESS
LAKGAGLALGVRGTIKVNEKFQTSDPHIYAIGDAIEVKDFVTETETMIPL
AWPANRQGRMLADIIHGHTDSLYKGTLGTSVAKVFDLTVATTGLNEKILK
RLNIPYEVVHVQANSHAGYYPNATPVLIKLIFNKDSGKIYGAQTLGRDGV
DKRMDVIATAIKANLTVLDLPDLELSYAPPYSSAKDPVNMVGYAASNIVD
GFVDTVQWHEIDRIVENGGYLIDVREPNELKQGMIKGSINIPLDELRDRL
EEVPVDKDIYITCQLGMRGYVAARMLMEKGYKVKNVDGGFKLYGTVLPER
IVY
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 chain3ict Chain B Residue 555 [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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PDB3ict Crystal structure and catalytic properties of Bacillus anthracis CoADR-RHD: implications for flavin-linked sulfur trafficking.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		V8 V11 A12 G13 E34 R35 N43 C44 V82 S113 P114 G115 R136 G283 D284 P300 L301 A302
Binding residue
(residue number reindexed from 1)		V7 V10 A11 G12 E33 R34 N42 C43 V81 S112 P113 G114 R135 G282 D283 P299 L300 A301
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) A12 I39 N43 C44 N306 S427 F453 V454
Catalytic site (residue number reindexed from 1) A11 I38 N42 C43 N305 S426 F452 V453
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003756 protein disulfide isomerase activity
GO:0016491 oxidoreductase activity
GO:0050451 CoA-disulfide reductase (NADPH) activity
GO:0050660 flavin adenine dinucleotide binding
GO:0050661 NADP binding

View graph for
Molecular Function
External links
PDB RCSB:3ict, PDBe:3ict, PDBj:3ict
PDBsum3ict
PubMed19725515
UniProtA0A6L7H7X4

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