Structure of PDB 4u63 Chain A Binding Site BS01

Receptor Information
>4u63 Chain A (length=482) Species: 176299 (Agrobacterium fabrum str. C58) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSIASSLKTAPVIVWFRKDLRLSDNLALLAAVEHGGPVIPVYIREKSAGP
LGGAQEWWLHHSLAALSSSLEKAGGRLVLASGDAERILRDLISETGADTV
VWNRRYDPTGMATDKALKQKLRDDGLTVRSFSGQLLHEPSRLQTKSGGPY
RVYTPFWRALEGSDEPHAPADPPKSLTAPKVWPKSEKLSNWKLLPTKPDW
AKDFSDIWTPGETGALDKLDDFIDGALKGYEEGRDFPAKPATSLLSPHLA
AGEISPAAVWHATKGLSRHIASNDISRFRKEIVWREFCYHLLFHFPELGE
KNWNDSFDAFSWRDDEKSFKAWTRGMTGYPIVDAGMRQLWQHGTMHNRVR
MIVASFLIKHLLIDWRKGEKWFRDTLVDADPASNAANWQWVAGSGADASP
FFRIFNPILQGEKFDGDGDYVRRFVPELEKLERKYIHKPFEAPKDALKKA
GVELGKTYPLPIVDHGKARERALAAYAAVKKT
Ligand information
Ligand IDMHF
InChIInChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12-,13+/m1/s1
InChIKeyQYNUQALWYRSVHF-OLZOCXBDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=NC(=O)C2=C(NC[CH]3CN(CN23)c4ccc(cc4)C(=O)N[CH](CCC(O)=O)C(O)=O)N1
CACTVS 3.341NC1=NC(=O)C2=C(NC[C@@H]3CN(CN23)c4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N2CC3CNC4=C(N3C2)C(=O)N=C(N4)N
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)N4CC3N(C=2C(=O)N=C(N)NC=2NC3)C4)CCC(=O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N2C[C@H]3CNC4=C([N@]3C2)C(=O)N=C(N4)N
FormulaC20 H23 N7 O6
Name5,10-METHENYL-6,7,8-TRIHYDROFOLIC ACID
ChEMBLCHEMBL1234270
DrugBankDB12676
ZINCZINC000004228243
PDB chain4u63 Chain A Residue 1001 [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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PDB4u63 The Class III Cyclobutane Pyrimidine Dimer Photolyase Structure Reveals a New Antenna Chromophore Binding Site and Alternative Photoreduction Pathways.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		P194 W196 F200 W336 D370 T371
Binding residue
(residue number reindexed from 1)		P198 W200 F204 W340 D374 T375
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E277 W280 W308 N343 W361 W384
Catalytic site (residue number reindexed from 1) E281 W284 W312 N347 W365 W388
Enzyme Commision number 4.1.99.3: deoxyribodipyrimidine photo-lyase.
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003904 deoxyribodipyrimidine photo-lyase activity
GO:0016829 lyase activity
GO:0071949 FAD binding
GO:0097159 organic cyclic compound binding
Biological Process
GO:0000719 photoreactive repair
GO:0006139 nucleobase-containing compound metabolic process
GO:0006281 DNA repair
GO:0006950 response to stress
GO:0009416 response to light stimulus

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4u63, PDBe:4u63, PDBj:4u63
PDBsum4u63
PubMed25784552
UniProtA9CJC9|PHRA_AGRFC Deoxyribodipyrimidine photo-lyase (Gene Name=phrA)

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