Structure of PDB 8rpj Chain C Binding Site BS01

Receptor Information
>8rpj Chain C (length=607) Species: 1198452 (Janthinobacterium sp. HH01) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QDNKVKVAELVAEALENLGIQHAFGIIGAGNVHLFEAIARRGYTEIVCVH
HEQAACMAVQTYYRTNGRIAAALLTTGAGSTNGVTGVVSAWADSIPCIVI
AGNENSKFTFPENPLRMWGVQGYDSCQMVERVSKYQMRVTKMERAVYELE
KGVHLALEGRPGPTWIEIPMDIQSGRIDPATLEHYVAPPAPDYLTPAVAA
QVDSVLAALAKAERPVLWLGNGIRLAGGERLLKPLLEKLGSPALVSWAGI
DMLDSSHPLVFGRAGVYGQRAANFILQNSDYVLAIGTRLAIPQIGYDLNE
LARLARIDVVDIDGDEAIKHAKRTQENIVCDARVFIEALLARLNAADAPA
IASKADWVAKCRAYEEQFPWVGAEHADPEGFINSYRFMERLNGFFKDDQV
VVTDMGTALLSGHQVLRFKEGQRFMTSTGLGEMGYGLPAALGVSFANDRG
EVMCLNCDGGMMMNLQELQTMVHHNLPIKLFIFNNDGYLMIKHTQKSLFK
SDYVGTDRKSGVSCPDFSRLAAAFDIPAYQIRGWDECDATLAKVQAHTGP
VICEVFMHPQQLFSPKLGVVSDGTLVSPPLEDLSPLIPRDVLEQAMIGGM
HEKSKTL
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 C Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		G406 T407 M433 C457 G459 G460 N485 G487 Y488 L489 M490 I491
Annotation score4
External links