Structure of PDB 7kdp Chain A Binding Site BS01

Receptor Information

>7kdp Chain A (length=638) Species: 10363 (Human herpesvirus 5 strain Towne) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TTKYPYRVCSMAQGTDLIRFERNIVCTSMKPINEDLDEGIMVVYKRNIVA
HTFKVRVYQKVLTFRRSYAYIHTTYLLGSNTEYVAPPMWEIHHINSHSQC
YSSYSRVIAGTVFVAYHRDSYENKTMQLMPDDYSNTHSTRYVTVKDQWHS
RGSTWLYRETCNLNCMVTITTARSKYPYHFFATSTGDVVDISPFYNGTNR
NASYFGENADKFFIFPNYTIVSDFGRPNSALETHRLVAFLERADSVISWD
IQDEKNVTCQLTFWEASERTIRSEAEDSYHFSSAKMTATFLSKKQEVNMS
DSALDCVRDEAINKLQQIFNTSYNQTYEKYGNVSVFETTGGLVVFWQGIK
QQLQFTYDTLRGYINRALAQIAEAWCVDQRRTLEVFKELSKINPSAILSA
IYNKPIAARFMGDVLGLASCVTINQTSVKVLRDMNVKESPGRCYSRPVVI
FNFANSSYVQYGQLGEDNEILLGNHRTEECQLPSLKIFIAGNSAYEYVDY
LFKRMIDLSSISTVDSMIALDIDPLENTDFRVLELYSQKELRSSNVFDLE
EIMREFNSYKQRVKYVEDKVVDPLPPYLKGLDDLMSGLGAAGKAVGVAIG
AVGGAVASVVEGVATFLKNPFGAFTIILVAIAVVIIIY

Ligand information

Ligand ID

WCY

InChI

InChI=1S/C21H16F6N4OS2/c1-11(12-6-13(20(22,23)24)8-14(7-12)21(25,26)27)29-19(33)31-16-4-2-15(3-5-16)30-18(32)17-9-34-10-28-17/h2-11H,1H3,(H,30,32)(H2,29,31,33)/t11-/m0/s1

InChIKey

NKTPIWMJHDVAPY-NSHDSACASA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=S)Nc2ccc(cc2)NC(=O)c3cscn3
CACTVS 3.385	C[CH](NC(=S)Nc1ccc(NC(=O)c2cscn2)cc1)c3cc(cc(c3)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7	C[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=S)Nc2ccc(cc2)NC(=O)c3cscn3
CACTVS 3.385	C[C@H](NC(=S)Nc1ccc(NC(=O)c2cscn2)cc1)c3cc(cc(c3)C(F)(F)F)C(F)(F)F
ACDLabs 12.01	c3nc(C(Nc2ccc(NC(=S)NC(C)c1cc(cc(C(F)(F)F)c1)C(F)(F)F)cc2)=O)cs3

Formula

C21 H16 F6 N4 O S2

Name

N-{4-[({(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}carbamothioyl)amino]phenyl}-1,3-thiazole-4-carboxamide

PDB chain

7kdp Chain A Residue 1011 [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	7kdp Prefusion structure of human cytomegalovirus glycoprotein B and structural basis for membrane fusion.
Resolution	3.6 Å
Binding residue (original residue number in PDB)	Y153 Y155 N750 F752
Binding residue (residue number reindexed from 1)	Y68 Y70 N619 F621
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:7kdp, PDBe:7kdp, PDBj:7kdp
PDBsum	7kdp
PubMed	33674318
UniProt	P13201\|GB_HCMVT Envelope glycoprotein B (Gene Name=gB)

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