4BHZ

Scaffold Focused Virtual Screening: Prospective Application to the Discovery of TTK Inhibitor

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004672	molecular_function	protein kinase activity
A	0005524	molecular_function	ATP binding
A	0006468	biological_process	protein phosphorylation

Functional Information from PDB Data

site_id	AC1
Number of Residues	9
Details	BINDING SITE FOR RESIDUE 7PE A 1795

Chain	Residue
A	SER537
A	VAL539
A	LYS553
A	VAL555
A	TYR568
A	GLU571
A	MET600
A	ILE663
A	Z0B1797

---

site_id	AC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE 7PE A 1796

Chain	Residue
A	TRP622
A	LYS625
A	SER626
A	LYS629
A	VAL791
A	GLN792

---

site_id	AC3
Number of Residues	8
Details	BINDING SITE FOR RESIDUE Z0B A 1797

Chain	Residue
A	ILE531
A	ALA551
A	ILE586
A	GLU603
A	GLY605
A	LEU654
A	7PE1795
A	EDO1798

---

site_id	AC4
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO A 1798

Chain	Residue
A	LYS529
A	GLN541
A	ASN606
A	Z0B1797

---

Functional Information from PROSITE/UniProt

site_id	PS00107
Number of Residues	23
Details	PROTEIN_KINASE_ATP Protein kinases ATP-binding region signature. IGSGGSSKVFqVlnekkqi...........YAIK

Chain	Residue	Details
A	ILE531-LYS553

---

site_id	PS00108
Number of Residues	13
Details	PROTEIN_KINASE_ST Serine/Threonine protein kinases active-site signature. IvHsDLKpaNFLI

Chain	Residue	Details
A	ILE643-ILE655

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	1
Details	Active site: {"description":"Proton acceptor","evidences":[{"source":"PROSITE-ProRule","id":"PRU00159","evidenceCode":"ECO:0000255"},{"source":"PROSITE-ProRule","id":"PRU10027","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU00159","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

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