Structure of PDB 3g2f Chain A Binding Site BS01

Receptor Information
>3g2f Chain A (length=305) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLDLDNLKLLELIGRGRYGAVYKGSLDERPVAVKVFSFANRQNFINEKNI
YRVPLMEHDNIARFIVGDERVTADGRMEYLLVMEYYPNGSLCKYLSLHTS
DWVSSCRLAHSVTRGLAYLHTELPRGDHYKPAISHRDLNSRNVLVKNDGT
CVISDFGLSMRLTGNRLVISEVGTIRYMAPEVLEGAVNLRDCESALKQVD
MYALGLIYWEIFMRCTDLFPGESVPEYQMAFQTEVGNHPTFEDMQVLVSR
EKQRPKFPEAWKENSLAVRSLKETIEDCWDQDAEARLTAQCAEERMAELM
MIWER
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 chain3g2f Chain A Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3g2f Structural consequences of BMPR2 kinase domain mutations causing pulmonary arterial hypertension.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		I209 G212 Y214 G215 V217 A228 K230 M279 Y282 R337 L340 D351
Binding residue
(residue number reindexed from 1)		I13 G16 Y18 G19 V21 A32 K34 M83 Y86 R141 L144 D155
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D333 R337
Catalytic site (residue number reindexed from 1) D137 R141
Enzyme Commision number 2.7.11.30: receptor protein serine/threonine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004675 transmembrane receptor protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007178 cell surface receptor protein serine/threonine kinase signaling pathway
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3g2f, PDBe:3g2f, PDBj:3g2f
PDBsum3g2f
PubMed31797984
UniProtQ13873|BMPR2_HUMAN Bone morphogenetic protein receptor type-2 (Gene Name=BMPR2)

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