Structure of PDB 6cqd Chain A Binding Site BS01

Receptor Information
>6cqd Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVVDPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVDDD
VSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQV
TGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLAD
FGISAQIGAELARRLEFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITA
IELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTL
TKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNG
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain6cqd Chain A Residue 301 [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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PDB6cqd Hematopoietic Progenitor Kinase-1 Structure in a Domain-Swapped Dimer.
Resolution2.12 Å
Binding residue
(original residue number in PDB)		L23 G26 V31 A44 K46 M91 C94 D101 A141 L144 D155
Binding residue
(residue number reindexed from 1)		L22 G25 V30 A43 K45 M86 C89 D96 A136 L139 D150
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D137 K139 A141 N142 D155 A164 T175
Catalytic site (residue number reindexed from 1) D132 K134 A136 N137 D150 A159 T170
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6cqd, PDBe:6cqd, PDBj:6cqd
PDBsum6cqd
PubMed30503777
UniProtQ92918|M4K1_HUMAN Mitogen-activated protein kinase kinase kinase kinase 1 (Gene Name=MAP4K1)

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