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BioLiP

Structure of PDB 8hzv Chain C Binding Site BS02

Receptor Information
>8hzv Chain C (length=477) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APAERCAHPGADLGAAVHAVGQTLAAGGLVPPDEAGTTARHLVRLAVRYG
NSPFTPLEEARHDLGVDRDAFRRLLALFGQVPELRTAVETGPAGAYWKNT
LLPLEQRGVFDAALARKPVFPYSVGLYPGPTCMFRCHFCVRVTGARYDPS
ALDAGNAMFRSVIDEIPAGNPSAMYFSGGLEPLTNPGLGSLAAHATDHGL
RPTVYTNSFALTERTLERQPGLWGLHAIRTSLYGLNDEEYEQTTGKKAAF
RRVRENLRRFQQLRAERESPINLGFAYIVLPGRASRLLDLVDFIADLNDA
GQGRTIDFVNIREDYSGRDDGKLPQEERAELQEALNAFEERVRERTPGLH
IDYGYALNSLRTGADAELLRIKPATMRPTAHPQVAVQVDLLGDVYLYREA
GFPDLDGATRYIAGRVTPDTSLTEVVRDFVERGGEVAAVDGDEYFMDGFD
QVVTARLNQLERDAADGWEEARGFLRL
Ligand information
Ligand IDSAM
InChIInChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1
InChIKeyMEFKEPWMEQBLKI-FCKMPRQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 10.04[O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC15 H22 N6 O5 S
NameS-ADENOSYLMETHIONINE
ChEMBLCHEMBL1235831
DrugBank
ZINC
PDB chain8hzv Chain C Residue 502 [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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PDB8hzv Mechanistic Insights from the Crystal Structure and Computational Analysis of the Radical SAM Deaminase DesII.
Resolution2.33002 Å
Binding residue
(original residue number in PDB)		F147 G187 G188 L189 E190 Y214 T215 S240 Y242 I287 D323 Y324
Binding residue
(residue number reindexed from 1)		F138 G178 G179 L180 E181 Y205 T206 S231 Y233 I278 D314 Y315
Annotation score5
External links
PDB RCSB:8hzv, PDBe:8hzv, PDBj:8hzv
PDBsum8hzv
PubMed38943270
UniProtQ9ZGH1|DESII_STRVZ dTDP-4-amino-4,6-dideoxy-D-glucose ammonia-lyase (Gene Name=desII)

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