Structure of PDB 8w7a Chain B Binding Site BS01

Receptor Information
>8w7a Chain B (length=804) Species: 1313 (Streptococcus pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NFNLEHPFFFTNNDYSTDTSIKYQASLPFNWHEVMNNDEWVYQYPIGKFV
ERQGWKIHISSEYNSSHELLQDVAKICHEMRIPFKHLSTEDKFIMRNGKL
VSRGFSGKFITCYPNQNELESVLQRLESALKQYNGPYILSDKRWDEAPIY
GVFRDFLNKWLDNAIRFSNSGGIYNARLKGKKIILKEARPYTGLGFDGTY
SSEKLASECKALKILNEWSEAPKIYWHGKIWEHTFLGIEHMKGVPLNRWV
TNNFPLYEVVDKTKDYLLRVSKIVEKLIDLTNKFHSENVYHQDLHLGNIL
VKDEDEISIIDWEQAVFSNDEKVVHKVAAPGFRAWRETLPSEIDWYGIRQ
IAHYLYMPLVTTSDLTYNYVSQTRIEGKKLFESLGYTREHIDYVESLLSY
LDSKCPQIENISRKKVLKPMHEIRTIESEQDIQDFIIKLLRGFTLTYGQW
RKEFQSRFFPVHYYGLNFNQGIAFSDLAILWSYQQLAKKVKNDDYYEIRT
QVINEAVNNFKKSSLSGLFDGKIGTIWLIYEFGEIDRAVELFTTHFIEIF
ENSQNKNLYSGQAGILLVGLYFLSKGEIDNKLGEEILIRLREYTLNYIEN
PETFCKVSDVQSNDPYENFGGLLYGHAGVAWLFGEAYKLTGESIYKNGLE
LAVDKELVAYKVDSNNSLQYSQGHRLLPYLATGSAGLLLLINRNKEILSS
KYLKYLTSLERATDVVFCVLPGLFNGFCGLEVANNIYSDIDDNFSGQKKL
IEQLYRYLCVIEEGFVIAGDNGLKITTDIASGFAGVAIGLVSIMDNKLTI
LPQI
Ligand information
Ligand IDGTP
InChIInChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyXKMLYUALXHKNFT-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
FormulaC10 H16 N5 O14 P3
NameGUANOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL1233147
DrugBankDB04137
ZINCZINC000060094177
PDB chain8w7a Chain B Residue 901 [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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PDB8w7a Mechanistic insights into lanthipeptide modification by a distinct subclass of LanKC enzyme that forms dimers.
Resolution3.77 Å
Binding residue
(original residue number in PDB)		I223 R224 I244 H300 M301 H355 I370
Binding residue
(residue number reindexed from 1)		I165 R166 I184 H240 M241 H295 I310
Annotation score4
External links