Structure of PDB 8rpi Chain C Binding Site BS01

Receptor Information
>8rpi Chain C (length=605) Species: 1198452 (Janthinobacterium sp. HH01) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNKVKVAELVAEALENLGIQHAFGIIGAGNVHLFEAIARRGYTEIVCVHH
EQAACMAVQTYYRTNGRIAAALLTTGAGSTNGVTGVVSAWADSIPCIVIA
GNENSKFTFPENPLRMWGVQGYDSCQMVERVSKYQMRVTKMERAVYELEK
GVHLALEGRPGPTWIEIPMDIQSGRIDPATLEHYVAPPAPDYLTPAVAAQ
VDSVLAALAKAERPVLWLGNGIRLAGGERLLKPLLEKLGSPALVSWAGID
MLDSSHPLVFGRAGVYGQRAANFILQNSDYVLAIGTRLAIPQIGYDLNEL
ARLARIDVVDIDGDEAIKHAKRTQENIVCDARVFIEALLARLNAADAPAI
ASKADWVAKCRAYEEQFPWVGAEHADPEGFINSYRFMERLNGFFKDDQVV
VTDMGTALLSGHQVLRFKEGQRFMTSTGLGEMGYGLPAALGVSFANDRGE
VMCLNCDGGMMMNLQELQTMVHHNLPIKLFIFNNDGYLMIKHTQKSLFKS
DYVGTDRKSGVSCPDFSRLAAAFDIPAYQIRGWDECDATLAKVQAHTGPV
ICEVFMHPQQLFSPKLGVVSRTLVSPPLEDLSPLIPRDVLEQAMIGGMHE
KSKTL
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 chain8rpi Chain C Residue 701 [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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PDB8rpi JhE from Janthinobacterium sp. HH01
Resolution2.71 Å
Binding residue
(original residue number in PDB)		R161 G221 N222 G223 A227 S247 W248 A249 A265 G266 Y268 G287 T288 R289 P293 Q294 D312 I313 D332 A333 T429
Binding residue
(residue number reindexed from 1)		R159 G219 N220 G221 A225 S245 W246 A247 A263 G264 Y266 G285 T286 R287 P291 Q292 D310 I311 D330 A331 T427
Annotation score4
External links