Structure of PDB 9f6f Chain A Binding Site BS04

Receptor Information

>9f6f Chain A (length=1140) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SSVSALKRLERSQWTDKMDLRFGFERLKEPGEKTGWLINMHPTEILDEDK
RLGSAVDYYFIQDDGSRFKVALPYKPYFYIATRKGCEREVSSFLSKKFQG
KIAKVETVPKEDLDLPNHLVGLKRNYIRLSFHTVEDLVKVRKEISPAVKK
NREQDDQLDNIVDMREYDVPYHIRLSIDLKIHVAHWYNVRYRGNAFPVEI
TRRDDLVERPDPVVLAFAIATTKLPLKFPDAETDQIMMISYMIDGQGYLI
TNREIVSEDIEDFEFTPKPEYEGPFCVFNEPDEAHLIQRWFEHVQETKPT
IMVTYNGDFFDWPFVEARAAVHGLSMQQEIGFQKDSQGEYKAPQCIHMDC
LRWVKRDSYLPVGSHNLKAAAKAKLGYDPVELDPEDMCRMATEQPQTLAT
YSVSDAVATYYLYMKYVHPFIFALCTIIPMEPDEVLRKGSGTLCEALLMV
QAFHANIIFPNKQEQEFNKLTDDGHVLDSETYVGGHVEALESGVFRSDIP
CRFRMNPAAFDFLLQRVEKTLRHALEEEEKVPVEQVTNFEEVCDEIKSKL
ASLKDVPSRIECPLIYHLDVGAMYPNIILTNRLQPSAMVDEATCAACDFN
KPGANCQRKMAWQWRGEFMPASRSEYHRIQHQLESEKFPPLFPEGPARAF
HELSREEQAKYEKRRLADYCRKAYKKIHITKVEERLTTICQRENSFYVDT
VRAFRDRRYEFKGLHKVWKKKLSAAVEVGDAAEVKRCKNMEVLYDSLQLA
HKCILNSFYGYVMRKGARWYSMEMAGIVCFTGANIITQARELIEQIGRPL
ELDTDGIWCVLPNSFPENFVFKTTNVKKPKVTISYPGAMLNIMVKEGFTN
DQYQELAEPSSLTYVTRSENSIFFEVDGPYLAMILPASKEEGKKLKKRYA
VFNEDGSLAELKGFEVKRRGELQLIKIFQSSVFEAFLKGSTLEEVYGSVA
KVADYWLDVLYSKAANMPDSELFELISENRSMSRKLEDYGEQKSTSISTA
KRLAEFLGDQMVKDAGLSCRYIISRKPEGSPVTERAIPLAIFQAEPTVRK
HFLRKWLKSSSLQDFDIRAILDWDYYIERLGSAIQKIITIPAALQQVKNP
VPRVKHPDWLHKKLLEKNDVYKQKKISELFTLEGRRQVTM

Ligand information

Ligand ID

DDS

InChI

InChI=1S/C10H16N5O11P3/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1

InChIKey

OAKPWEUQDVLTCN-NKWVEPMBSA-N

SMILES

Software	SMILES
CACTVS 3.370	Nc1ncnc2n(cnc12)[C@H]3CC[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
CACTVS 3.370	Nc1ncnc2n(cnc12)[CH]3CC[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.7.0	c1nc(c2c(n1)n(cn2)[C@H]3CC[C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)N
OpenEye OEToolkits 1.7.0	c1nc(c2c(n1)n(cn2)C3CCC(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N

Formula

C10 H16 N5 O11 P3

Name

2',3'-dideoxyadenosine triphosphate

PDB chain

9f6f Chain A Residue 1302 [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	9f6f Structural basis for processive daughter-strand synthesis and proofreading by the human leading-strand DNA polymerase Pol epsilon.
Resolution	3.75 Å
Binding residue (original residue number in PDB)	A629 M630 Y631 R765 K809 Y816 D862
Binding residue (residue number reindexed from 1)	A572 M573 Y574 R708 K752 Y759 D805
Annotation score	1

External links

PDB	RCSB:9f6f, PDBe:9f6f, PDBj:9f6f
PDBsum	9f6f
PubMed	39112807
UniProt	Q07864\|DPOE1_HUMAN DNA polymerase epsilon catalytic subunit A (Gene Name=POLE)

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