Structure of PDB 3ics Chain A Binding Site BS01

Receptor Information

>3ics Chain A (length=555) Species: 198094 (Bacillus anthracis str. Ames)

WGSRKIVVVGGVAGGASVAARLRRLSEEDEIIMVERGEYISFANCGLPYY
IGGVITERQKLLVQTVERMSKRFNLDIRVLSEVVKINKEEKTITIKNVTT
NETYNEAYDVLILSPGAKPIVPSIPGIEEAKALFTLRNVPDTDRIKAYID
EKKPRHATVIGGGFIGVEMVENLRERGIEVTLVEMANQVMPPIDYEMAAY
VHEHMKNHDVELVFEDGVDALEENGAVVRLKSGSVIQTDMLILAIGVQPE
SSLAKGAGLALGVRGTIKVNEKFQTSDPHIYAIGDAIEVKDFVTETETMI
PLAWPANRQGRMLADIIHGHTDSLYKGTLGTSVAKVFDLTVATTGLNEKI
LKRLNIPYEVVHVQANSHAGYYPNATPVLIKLIFNKDSGKIYGAQTLGRD
GVDKRMDVIATAIKANLTVLDLPDLELSYAPPYSSAKDPVNMVGYAASNI
VDGFVDTVQWHEIDRIVENGGYLIDVREPNELKQGMIKGSINIPLDELRD
RLEEVPVDKDIYITCQLGMRGYVAARMLMEKGYKVKNVDGGFKLYGTVLP
ERIVY

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:
  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: 3ics Chain A Residue 555

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ics Crystal structure and catalytic properties of Bacillus anthracis CoADR-RHD: implications for flavin-linked sulfur trafficking.
• Resolution: 1.94 Å
• Binding residue (original residue number in PDB): G9 V11 A12 G13 E34 R35 N43 C44 E81 V82 S113 P114 G115 L135 R136 G283 D284 P300 L301 A302 A305
• Binding residue (residue number reindexed from 1): G10 V12 A13 G14 E35 R36 N44 C45 E82 V83 S114 P115 G116 L136 R137 G284 D285 P301 L302 A303 A306
• Annotation score: 2

Enzymatic activity

• Catalytic site (original residue number in PDB): A12 I39 N43 C44 N306 S427 F453 V454
• Catalytic site (residue number reindexed from 1): A13 I40 N44 C45 N307 S428 F454 V455

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

External links

• PDB: RCSB:3ics, PDBe:3ics, PDBj:3ics
• PDBsum: 3ics
• PubMed: 19725515
• UniProt: A0A6L7H7X4