Structure of PDB 6mcp Chain C Binding Site BS02

Receptor Information
>6mcp Chain C (length=507) Species: 272624 (Legionella pneumophila subsp. pneumophila str. Philadelphia 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNTMPLVIAYNNAPEDDKIQKLFYLQKINYLLNKTQLNDDLFDWINDAEE
GGWLNELAKFSINPNASFFLKGMQFAKAITEEIKNKPEINSSEVNIYHLM
QERDQLLKEVEFEKCATRYAEINFLLNELALNDKKTKEIVERQTEILRLV
APKIKAIKGESIDNLPVIPNFNFKFTMSGWEAPFVFRVEDRHELGKEQEL
HSYGVSKYFIEDYSVFMMRFKAEDGSTVYKPVILSQFANQNNLEEIAKQL
KDGSPKNIAPRIGYYFVQLTDFCLKLIETHNYHPDIKLNNFLVHNNRVLV
SDRKTFTTNDNPLASEILTSPLFAPDEFLKCLLFNKEGDPVGYNRNALWK
RMNMPQFMAYQLGMALKQFLILTQLDELPDDFRNPDHSAVSHFKTPSRQI
INLSLLVQELTRLDPDKRMTIKQFQTLLNFKNLPPDAFYQKVEEVFPSSQ
LGIAEDIEALNKVLNSDLKGEALLKQANPVFTKLSKYDPKETRLTRLAEK
LAIRCFN
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 chain6mcp Chain C Residue 610 [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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PDB6mcp TheLegionellakinase LegK7 exploits the Hippo pathway scaffold protein MOB1A for allostery and substrate phosphorylation.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		N192 N194 F259 A260 N263 L314 D324
Binding residue
(residue number reindexed from 1)		N170 N172 F237 A238 N241 L292 D302
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
External links