Structure of PDB 5j6d Chain B Binding Site BS01

Receptor Information
>5j6d Chain B (length=248) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
METVPWFPKKISDLDHCANRVLMYGSELDDNVYRKRRKYFADLAMNYKHP
IPKVKTWGTVFQELNKLYPTHACREYLKNLPLLLEDVSNFLKERTGFSIR
PVAGYLSPRDFLSGLAFRVFHCTQYVRHSSDPFYTPEPDTCHELLGHVPL
LAEPSFAQFSQEIGLASLGASEEAVQKLATCYFFTVEFGLCRVFGAGLLS
SISELKHALSKVKPFDPKITCKQECLITTFQDVYFFEDAKEKMREFTK
Ligand information
Ligand ID6H5
InChIInChI=1S/C30H35N5O5/c1-39-22-7-5-8-23(18-22)40-27-10-6-9-26(35-15-3-2-4-16-35)24(27)19-33-30(32)34-28(36)21-13-11-20(12-14-21)17-25(31)29(37)38/h5-14,18,25H,2-4,15-17,19,31H2,1H3,(H,37,38)(H3,32,33,34,36)/t25-/m0/s1
InChIKeyUDMPHIGEFLMAIW-VWLOTQADSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cccc(Oc2cccc(N3CCCCC3)c2CNC(=N)NC(=O)c4ccc(C[CH](N)C(O)=O)cc4)c1
OpenEye OEToolkits 2.0.4COc1cccc(c1)Oc2cccc(c2CNC(=N)NC(=O)c3ccc(cc3)CC(C(=O)O)N)N4CCCCC4
OpenEye OEToolkits 2.0.4[H]/N=C(/NCc1c(cccc1Oc2cccc(c2)OC)N3CCCCC3)\NC(=O)c4ccc(cc4)C[C@@H](C(=O)O)N
CACTVS 3.385COc1cccc(Oc2cccc(N3CCCCC3)c2CNC(=N)NC(=O)c4ccc(C[C@H](N)C(O)=O)cc4)c1
ACDLabs 12.01N(\C(=N)NCc1c(cccc1Oc2cccc(c2)OC)N3CCCCC3)C(=O)c4ccc(cc4)CC(C(=O)O)N
FormulaC30 H35 N5 O5
Name4-[(N-{[2-(3-methoxyphenoxy)-6-(piperidin-1-yl)phenyl]methyl}carbamimidoyl)carbamoyl]-L-phenylalanine
ChEMBLCHEMBL3797264
DrugBank
ZINCZINC000584904855
PDB chain5j6d Chain A Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5j6d Discovery of acyl guanidine tryptophan hydroxylase-1 inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		M102 T104
Binding residue
(residue number reindexed from 1)		M1 T3
Annotation score1
Binding affinityMOAD: ic50=6nM
Enzymatic activity
Catalytic site (original residue number in PDB) H272 H277 E317 S336
Catalytic site (residue number reindexed from 1) H142 H147 E187 S200
Enzyme Commision number 1.14.16.4: tryptophan 5-monooxygenase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0016714 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced pteridine as one donor, and incorporation of one atom of oxygen
Biological Process
GO:0009072 aromatic amino acid metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:5j6d, PDBe:5j6d, PDBj:5j6d
PDBsum5j6d
PubMed27146606
UniProtP17752|TPH1_HUMAN Tryptophan 5-hydroxylase 1 (Gene Name=TPH1)

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