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Receptor Information

>3cgc Chain A (length=444) Species: 198094 (Bacillus anthracis str. Ames) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MNYVIIGGDAAGMSAAMQIVRNDENANVVTLEKGEIYSYAQCGLPYVISG
AIASTEKLIARNVKTFRDKYGIDAKVRHEVTKVDTEKKIVYAEHTKTKDV
FEFSYDRLLIATGVRPVMPEWEGRDLQGVHLLKTIPDAERILKTLETNKV
EDVTIIGGGAIGLEMAETFVELGKKVRMIERNDHIGTIYDGDMAEYIYKE
ADKHHIEILTNENVKAFKGNERVEAVETDKGTYKADLVLVSVGVKPNTDF
LEGTNIRTNHKGAIEVNAYMQTNVQDVYAAGDCATHYHVIKEIHDHIPIG
TTANKQGRLAGLNMLDKRRAFKGTLGTGIIKFMNLTLARTGLNEKEAKGL
HIPYKTVKVDSTNMAGYYPNAKPLYLKLLYRSDTKQLLGGQVIGEEGVDK
RIDVIAMALFNKMSIHDLEDVDLSYAPPYNSVWDPIQQAARRAE

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

PDB chain

3cgc Chain B Residue 446 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3cgc Pyridine Nucleotide Complexes with Bacillus anthracis Coenzyme A-Disulfide Reductase: A Structural Analysis of Dual NAD(P)H Specificity.
Resolution	2.3 Å
Binding residue (original residue number in PDB)	Y425 A426
Binding residue (residue number reindexed from 1)	Y425 A426
Annotation score	4

Catalytic site (original residue number in PDB)	A10 Y37 Q41 C42 N304
Catalytic site (residue number reindexed from 1)	A10 Y37 Q41 C42 N304
Enzyme Commision number	?

	Molecular Function
GO:0000166	nucleotide binding
GO:0016491	oxidoreductase activity

PDB	RCSB:3cgc, PDBe:3cgc, PDBj:3cgc
PDBsum	3cgc
PubMed	18399646
UniProt	A0A6L7HMK7

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Structure of PDB 3cgc Chain A Binding Site BS04