Structure of PDB 2vtb Chain A Binding Site BS03

Receptor Information
>2vtb Chain A (length=500) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNDHIHRVPALTEEEIDSVAIKTFERYALPSSSSVKRKGKGVTILWFRND
LRVLDNDALYKAWSSSDTILPVYCLDPRLFHTTHFFNFPKTGALRGGFLM
ECLVDLRKNLMKRGLNLLIRSGKPEEILPSLAKDFGARTVFAHKETCSEE
VDVERLVNQGLKRVGNSTKLELIWGSTMYHKDDLPFDVFDLPDVYTQFRK
SVEAKCSIRSSTRIPLSLGPTPSVDDWGDVPTLEKLGVEPQEVTRGMRFV
GGESAGVGRVFEYFWKKDLLKVYKETRNGMLGPDYSTKFSPWLAFGCISP
RFIYEEVQRYEKERVANNSTYWVLFELIWRDYFRFLSIKCGNSLFHLGGP
RNVQGKWSQDQKLFESWRDAKTGYPLIDANMKELSTTGFMSNRGRQIVCS
FLVRDMGLDWRMGAEWFETCLLDYDPCSNYGNWTYGAGVGNDPREDRYFS
IPKQAQNYDPEGEYVAFWLQQLRRLPKEKRHWPGRLMYMDTVVPLKHGNG
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 chain2vtb Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2vtb Recognition and Repair of Uv Lesions in Loop Structures of Duplex DNA by Dash-Type Cryptochrome.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		H83 K89 S147 E148 E149 N341 F344 H345 E417 Y423 P425 Y429
Binding residue
(residue number reindexed from 1)		H84 K90 S148 E149 E150 N342 F345 H346 E418 Y424 P426 Y430
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E325 W328 W356 N391 W409 W432
Catalytic site (residue number reindexed from 1) E326 W329 W357 N392 W410 W433
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:0003913 DNA photolyase activity
GO:0005524 ATP binding
GO:0009881 photoreceptor activity
GO:0071949 FAD binding
Biological Process
GO:0000719 photoreactive repair
GO:0006139 nucleobase-containing compound metabolic process
GO:0006281 DNA repair
Cellular Component
GO:0005739 mitochondrion
GO:0009507 chloroplast

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2vtb, PDBe:2vtb, PDBj:2vtb
PDBsum2vtb
PubMed19074258
UniProtQ84KJ5|CRYD_ARATH Cryptochrome DASH, chloroplastic/mitochondrial (Gene Name=CRYD)

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