Structure of PDB 8rpj Chain B Binding Site BS02

Receptor Information
>8rpj Chain B (length=608) 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
ICEVFMHPQQLFSPKLGVVSRADGTLVSPPLEDLSPLIPRDVLEQAMIGG
MHEKSKTL
Ligand information
Ligand IDTPP
InChIInChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1
InChIKeyAYEKOFBPNLCAJY-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
FormulaC12 H19 N4 O7 P2 S
NameTHIAMINE DIPHOSPHATE
ChEMBLCHEMBL1236376
DrugBank
ZINCZINC000008215517
PDB chain8rpj Chain B 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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PDB8rpj JhE from Janthinobacterium sp. HH01
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G407 T408 M434 C458 G460 G461 N486 G488 Y489 L490 M491 I492
Binding residue
(residue number reindexed from 1)		G405 T406 M432 C456 G458 G459 N484 G486 Y487 L488 M489 I490
Annotation score4
External links