Structure of PDB 6ya7 Chain A Binding Site BS04

Receptor Information
>6ya7 Chain A (length=350) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVKKDIEKLYEAVPQLSNVFKIEDKIGEGTFSSVYLATAQLQVGPEEKIA
LKHLIPTSHPIRIAAELQCLTVAGGQDNVMGVKYCFRKNDHVVIAMPYLE
HESFLDILNSLSFQEVREYMLNLFKALKRIHQFGIVHRDVKPSNFLYNRR
LKKYALVDFGLAQGTHDTKIELLKFVQSEAQQERPASLTCDCYATDKVCS
ICLSRRQQVAPRAGTPGFRAPEVLTKCPNQTTAIDMWSAGVIFLSLLSGR
YPFYKASDDLTALAQIMTIRGSRETIQAAKTFGKSILCSKEVPAQDLRKL
CERLRGAGAGGWNEVPDEAYDLLDKLLDLNPASRITAEEALLHPFFKDMS
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain6ya7 Chain A Residue 604 [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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PDB6ya7 Structural Basis for the Activation and Target Site Specificity of CDC7 Kinase.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		G67 S70 V72 A88 K90 M118 P135 Y136 L137 H139 S181 L184 D196
Binding residue
(residue number reindexed from 1)		G29 S32 V34 A50 K52 M80 P97 Y98 L99 H101 S143 L146 D158
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D177 K179 N182 D196 T376
Catalytic site (residue number reindexed from 1) D139 K141 N144 D158 T215
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6ya7, PDBe:6ya7, PDBj:6ya7
PDBsum6ya7
PubMed32521228
UniProtO00311|CDC7_HUMAN Cell division cycle 7-related protein kinase (Gene Name=CDC7)

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