Structure of PDB 6acx Chain B Binding Site BS01

Receptor Information
>6acx Chain B (length=1168) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVQTPIAGLVELALSDPSLQDVIRRAADRPADLALVGPASARVLVAAALA
QNGPLLVVAATGREADELTAELRGVFGDSVALFPSWETLPHERLSPGVET
VGARLMLLRRLARPDDETLGAPLRVVVTTTRSLLQPMAPDLVDIEPVTLS
VGAEMEFEDVVARLVDLSYTRVDMVGKRGEFAVRGGILDVFPPTAEHPVR
VEFWGDEISEMRAFAIADQRSIPEVPVQTVVAVPCRELLMTDDVRERAAA
LAAEHPTTENTVPGTVPDMLAKLAEGIPVDGMEALLPLLHPIEPTTLTRH
LPEGAPVLVCDPEKVRTRAADLIKTGREFLEASWSTAAVGGDAPIDLEAL
GASGFVTFEEAREAAREGGHPWWTLSQLSDESAVELDIRSAPSARGSQHN
LEEIFAMLRAHVATGGYAAVVTPGIGTAHRVVEQLGEADTAATILEPGTA
PKAGVVGVLKGPLCSGVVLPGANLVIITETDLTGNRVTKRRNVPLALTAG
DLVVHDQHGIGKFVEMTERVVGGARREYLVLEYTDKLYVPMDSLDQLSRY
VPSLSRLGGSDWANTKTKARRAVREIASELVALYAKRQSAPGHAFGPDTP
WQAEMEDAFGFTETIDQLTAIQEVKSDMEKPVPMDRVICGDVGYGKTEIA
VRAAFKAVQDGKQVAVLVPTTLLADQHLQTFTNRMAGFPVTVKGLSRFTD
PAESRAVIEGLKDGSVDVVIGTHRLLQTGVTWKDLGLIIVDEEQRFGVEH
KEHIKSMRTHVDVLTMSATPIPRTLEMSLAGIREMSTILTPPEERYPVLT
YVGPHDDKQVAAALRRELLRDGQAFYIHNRVRTIDEAAARVRQLVPEARV
VVAHGQMNEETLEKTVEGFWNREYDILVCTTIVETGLDISNANTLIVERA
DTFGLSQLHQLRGRVGRSRERGYAYFLYPPNKPLTETAYDRLATIAQNNE
LGAGMAVAMKDLEIRGAGNVLGAEQSGHVAGVGFDLYVRLVGEAVEAYRA
AADGKDVRIDLPVDAHLPPEYIGSDRLRLEAYRRLAAAADDDAVASVVDE
LIDRYGPLPEPAQRLVAVARLRLLCREFGITEIGAVSASTVRLSPMVLPD
SAQLRLKRMYPGGHYRATTSTVQVPLPRAGEGVGAPRIRDLELVQWVAGL
VLVLNGKGQGDVDMSKFS
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 chain6acx Chain B Residue 1302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6acx Structural basis for nucleotide-mediated remodelling mechanism of Mycobacterium Mfd
Resolution3.5 Å
Binding residue
(original residue number in PDB)		F639 F641 G673 Y674 G675 K676 T677 P822
Binding residue
(residue number reindexed from 1)		F609 F611 G643 Y644 G645 K646 T647 P792
Annotation score4
Enzymatic activity
Enzyme Commision number 3.6.4.-
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0003677 DNA binding
GO:0003678 DNA helicase activity
GO:0003684 damaged DNA binding
GO:0004386 helicase activity
GO:0005524 ATP binding
GO:0016787 hydrolase activity
Biological Process
GO:0000716 transcription-coupled nucleotide-excision repair, DNA damage recognition
GO:0006281 DNA repair
GO:0006355 regulation of DNA-templated transcription
GO:0032508 DNA duplex unwinding
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6acx, PDBe:6acx, PDBj:6acx
PDBsum6acx
PubMed
UniProtA0R3C5

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