Structure of PDB 7fgp Chain A Binding Site BS01

Receptor Information
>7fgp Chain A (length=379) Species: 1121026 (Aureimonas altamirensis DSM 21988) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QDLKAIVVGAGVIGSSVAYRLAQGGAQVTLVEADRVGGGTSCVSYAWVNA
CEKLTSHSYYKLNYAGRQAHEAILDEFESPAWYHRPGVLQWQHAEAEAGG
RDDNDPLDKYRQLVEWGYPAELIDARDVRELEPQINADAIGNAPVIHYPQ
DGWLDPTLYAGSLTEAAMVRHGLTLVRGKVAGLVVESGRCTGVRLDDGSV
LGADAVINCSGRWSNETVGEGAPHVPLAPTVGLIAYTAPAGIGLRRALRT
PLVNMRPDGAGRLLLRSNELDQLVGNHDAPALDHPQALELLRRAEATVPA
LASVGIEAVRIAIRPIPQDSYSAVGPVPNLGNYWVAVTHSGVTLGAFIGE
ALADEVLNGRPRPELDDFRPARFFEQEPA
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 chain7fgp Chain A Residue 401 [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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PDB7fgp Structural basis for Flavin-containing opine dehydrogenase from Aureimonas altamirensis
Resolution1.47 Å
Binding residue
(original residue number in PDB)		G7 G9 V10 I11 E30 A31 T38 S39 V41 S42 Y43 A44 W45 E95 K177 V178 S208 G209 W211 R312 H337 S338 G339 V340 T341
Binding residue
(residue number reindexed from 1)		G9 G11 V12 I13 E32 A33 T40 S41 V43 S44 Y45 A46 W47 E97 K179 V180 S210 G211 W213 R314 H339 S340 G341 V342 T343
Annotation score4
External links