Structure of PDB 8q8g Chain B Binding Site BS01

Receptor Information

>8q8g Chain B (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

FYLRNFNNWMKSVLIGEFLEKVRQKKKRDITVLDLGCGKGGDLLKWKKGR
INKLVCTDIADVSVKQCQQRYEDMKNRIFSAEFITADSSKELLIDKFRDP
QMCFDICSCQFVCHYSFESYEQADMMLRNACERLSPGGYFIGTTPNSFEL
IRRLEASETESFGNEIYTVKFQKKGDYPLFGCKYDFNLEGVVDVPEFLVY
FPLLNEMAKKYNMKLVYKKTFLEFYEEKIKNNENKMLLKRMGLGCLSKSE
WEATSIYLVFAFEKQQ

Ligand information

Ligand ID

SAH

InChI

InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1

InChIKey

ZJUKTBDSGOFHSH-WFMPWKQPSA-N

SMILES

Software	SMILES
CACTVS 3.341	N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341	N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04	O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N

Formula

C14 H20 N6 O5 S

Name

S-ADENOSYL-L-HOMOCYSTEINE

PDB chain

8q8g Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8q8g Structure-Guided Design of HsRNMT inhibitors
Resolution	2.4 Å
Binding residue (original residue number in PDB)	K180 G205 D227 I228 D261 Q284 F285 M300
Binding residue (residue number reindexed from 1)	K11 G36 D58 I59 D87 Q110 F111 M126
Annotation score	5

External links

PDB	RCSB:8q8g, PDBe:8q8g, PDBj:8q8g
PDBsum	8q8g
PubMed
UniProt	O43148\|MCES_HUMAN mRNA cap guanine-N7 methyltransferase (Gene Name=RNMT)

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