Structure of PDB 4ai6 Chain A Binding Site BS01

Receptor Information

>4ai6 Chain A (length=2650) Species: 6182,559292

SPILGYWKIKGLVQPTRLLLEYLEEKYEEHLYERDEGDKWRNKKFELGLE
FPNLPYYIDGDVKLTQSMAIIRYIADKHNMLGGCPKERAEISMLEGAVLD
IRYGVSRIAYSKDFETLKVDFLSKLPEMLKMFEDRLCHKTYLNGDHVTHP
DFMLYDALDVVLYMDPMCLDAFPKLVCFKKRIEAIPQIDKYLKSSKYIAW
PLQGWQATFGGGDHPPFVIEKSLNRIKKFWKEAQYEVIEHSSGLKLVREW
DVLEQACKEDLEELVSMKASNYYKIFEQDCLDLESKLTKLSEIQVNWVEV
QFYWLDLYGILGENLDIQNFLPLETSKFKSLTSEYKMITTRAFQLDTTIE
VIHIPNFDTTLKLTIDSLKMIKSSLSTFLERQRRQFPRFYFLGNDDLLKI
IGSGKHHDQVSKFMKKMFGSIESIIFLEDFITGVRSVEGEVLNLNEKIEL
KDSIQAQEWLNILDTEIKLSVFTQFRDCLGQIKDGTDIEVVVSKYIFQAI
LLSAQVMWTELVEKCLQTNQFSKYWKEVDMKIKGLLDKLNKSSDNVKKKI
EALLVEYLHFNNVIGQLKNCSTKEEARLLWAKVQKFYQKNDTLDDLNSVF
ISQSGYLLQYKFEYIGIPERLIYTPLLLIGFATLTDSLHQKYGGCFFGPA
GTGKTETVKAFGQNLGRVVVVFNCDDSFDYQVLSRLLVGITQIGAWGCFD
EFNRLDEKVLSAVSANIQQIQNGLQVGKSHITLLEEETPLSPHTAVFITL
NPGYNGRSELPENLKKSFREFSMKSPQSGTIAEMILQIMGFEDSKSLASK
IVHFLELLSSKCSSMNHYHFGLRTLKGVLRNCSPLISEFGEGEKTVVESL
KRVILPSLGDTDELVFKDELSKIFDSAGTPLNSKAIVQCLKDAGQRSGFS
MSEEFLKKCMQFYYMQKTQQALILVGKAGCGKTATWKTVIDAMAIFDGHA
NVVYVIDTKVLTKESLYGSMLKATLEWRDGLFTSILRRVNDDITGTFKNS
RIWVVFDSDLDPEYVEAMNSVLDDNKILTLPNGERLPIPPNFRILFETDN
LDHTTPATITRCGLLWFSTDVCSISSKIDHLLNKSYEALDNKLSMFELDK
LKDLISDSFDMASLTNIFTCSNDLVHILGVRTFNKLETAVQLAVHLISSY
RQWFQNLDDKSLKDVITLLIKRSLLYALAGDSTGESQRAFIQTINTYFGH
DSQELSDYSTIVIANDKLSFSSFCSEIPSVSLEAHEVMRPDIVIPTIDTI
KHEKIFYDLLNSKRGIILCGPPGSGKTMIMNNALRNSSLYDVVGINFSKD
TTTEHILSALHRHTNYVTTSKGLTLLPKSDIKNLVLFCDEINLPKLDKYG
SQNVVLFLRQLMEKQGFWKTPENKWVTIERIHIVGACNPPTDPGRIPMSE
RFTRHAAILYLGYPSGKSLSQIYEIYYKAIFKLVPEFRSYTEPFARASVH
LYNECKARYSTGLQSHYLFSPRELTRLVRGVYTAINTGPRQTLRSLIRLW
AYEAWRIFADRLVGVKEKNSFEQLLYETVDKYLPNQDLGNISSTSLLFSG
LLSLDFKEVNKTDLVNFIEERFKTFCDEELEVPMVIHESMVDHILRIDRA
LKQVQGHMMLIGASRTGKTILTRFVAWLNGLKIVQPKIHRHSNLSDFDMI
LKKAISDCSLKESRTCLIIDESNILETAFLERMNTLLANADIPDLFQGEE
YDKLLNNLRNKTRSLGLLLDTEQELYDWFVGEIAKNLHVVFTICDPTNNK
SSAMISSPALFNRCIINWMGDWDTKTMSQVANNMVDVIPMEFTDFTIRDA
VVNILIHFDRNFYQKMKVGVNPRSPGYFIDGLRALVKLVTAKYQDLQENQ
RFVNVGLEKLNESVKSLTFEKERWLNTTKQFSKTSQELIGNCIISSIYET
YFGHLNERERADMLVILKRLLGKFAVKYDVNYRFIDYLVTLDEKMKWLEC
GLDKNDYFLENMSIVMNSQDAVPFLLDPSSHMITVISNYYGNKTVLLSFL
EEGFVKRLENAIRFGSVVIIQDGEFFDPIISRLISREFNHAGNRVTVEIG
DHEVDVSGDFKLFIHSCDPSGDIPIFLRSRVRLVHFVTNKESIETRIFDI
TLTEENAEMQRKREDLIKLNTEYKLKLKNLEKRLLEELNNSQGNMLENDE
LMVTLNNLKKEAMNIEKKLSESEEFFPQFDNLVEEYSIIGKHSVKIFSML
EKFGQFHWFYGISIGQFLSCFKRVFITRVDEILWLLYQEVYCQFSTALDK
KFKMIMAMTMFCLYKFDIESEQYKEAVLTMIGVLSESSDGVPKLTVDTNN
DLRYLWDYVTTKSYISALNWFKNEFFVDEWNIADVVANSDNNYFTMASER
DVDGTFKLIELAKASKESLKIIPLGSIENLNYAQEEISKSKIEGGWILLQ
NIQMSLSWVKTYLHKHVEETKAAEEHEKFKMFMTCHLTGDKLPAPLLQRT
DRFVYEDIPGILDTVKDLWGSQFFTGKISGVWSVYCTFLLSWFHALITAR
TRLVPHGFSKKYYFNDCDFQFASVYLENVLATNSTNNIPWAQVRDHIATI
VYGGKIDEEKDLEVVAKLCAHVFCGSDNLQIVPGVRIPQPLLQQSEEEER
ARLTAILSNTIEPADSLSSWLQLPRESILNYERLQAKEVASSTEQLLQEM

Ligand information

• Ligand ID: ATP
• InChI: InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
• InChIKey: ZKHQWZAMYRWXGA-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
  ACDLabs 10.04: O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
• Formula: C10 H16 N5 O13 P3
• Name: ADENOSINE-5'-TRIPHOSPHATE
• ChEMBL: CHEMBL14249
• DrugBank: DB00171
• ZINC: ZINC000004261765
• PDB chain: 4ai6 Chain A Residue 5400

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ai6 Insights Into Dynein Motor Domain Function from a 3.3 Angstrom Crystal Structure
• Resolution: 3.4 Å
• Binding residue (original residue number in PDB): S2048 G2077 C2078 G2079 K2080 T2081 A2082 E2195 V2219 C2220 S2224 K2225 H2228 R2507 E2511 R2549 R2552
• Binding residue (residue number reindexed from 1): S900 G929 C930 G931 K932 T933 A934 E1047 V1071 C1072 S1076 K1077 H1080 R1359 E1363 R1401 R1404
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Y6 L12
• Catalytic site (residue number reindexed from 1): Y6 L12
• Enzyme Commision number: 2.5.1.18: glutathione transferase.

Gene Ontology

Molecular Function

• GO:0004364 glutathione transferase activity
• GO:0005524 ATP binding
• GO:0008569 minus-end-directed microtubule motor activity
• GO:0016740 transferase activity
• GO:0016887 ATP hydrolysis activity
• GO:0045505 dynein intermediate chain binding
• GO:0051959 dynein light intermediate chain binding

Biological Process

• GO:0006749 glutathione metabolic process
• GO:0007018 microtubule-based movement

Cellular Component

• GO:0030286 dynein complex

External links

• PDB: RCSB:4ai6, PDBe:4ai6, PDBj:4ai6
• PDBsum: 4ai6
• PubMed: 22426545
• UniProt: P08515|GST26_SCHJA Glutathione S-transferase class-mu 26 kDa isozyme;
  P36022|DYHC_YEAST Dynein heavy chain, cytoplasmic (Gene Name=DYN1)