jglaser/pdbbind_complexes · Datasets at Hugging Face

name stringlengths 4 4	seq stringlengths 24 4.72k	smiles stringlengths 4 443	receptor_xyz sequence	ligand_xyz sequence	ligand_rot sequence	receptor_rot sequence
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188l	"MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAAA(...TRUNCATED)	Cc1ccccc1C	[[43.42499923706055,-1.9529999494552612,9.064000129699707],[40.22200012207031,-0.7329999804496765,10(...TRUNCATED)	[[27.64299964904785,8.878000259399414,4.796000003814697],[27.214000701904297,7.465000152587891,4.488(...TRUNCATED)	[[-0.2844330370426178,-0.4581528306007385,-0.8421364426612854,-0.9368389248847961,-0.053672082722187(...TRUNCATED)	[[0.4373748004436493,-0.828840434551239,-0.34889376163482666,-0.898971438407898,-0.39282694458961487(...TRUNCATED)
1a1e	"IQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRL(...TRUNCATED)	CCCCC1CCCN(C(=O)C(CCC(=O)O)NC(=O)C(Cc2ccc(OP(=O)(O)O)cc2)NC(C)=O)C1	[[56.6349983215332,24.23900032043457,17.11400032043457],[57.612998962402344,25.033000946044922,20.78(...TRUNCATED)	[[40.34299850463867,-5.2829999923706055,48.301998138427734],[41.54600143432617,-6.061999797821045,48(...TRUNCATED)	[[0.8041309118270874,-0.47838956117630005,0.35286954045295715,-0.520713210105896,-0.8532074093818665(...TRUNCATED)	[[0.8708054423332214,0.37334704399108887,0.31985917687416077,0.19762951135635376,0.3298940360546112,(...TRUNCATED)
1a28	"QLIPPLINLLMSIEPDVIYAGHDNTKPDTSSSLLTSLNQLGERQLLSVVKWSKSLPGFRNLHIDDQITLIQYSWMSLMVFGLGWRSYKHVSGQMLYFAP(...TRUNCATED)	CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C	[[32.15700149536133,-2.9579999446868896,94.38800048828125],[34.07699966430664,-4.1529998779296875,91(...TRUNCATED)	[[21.009000778198242,12.97599983215332,55.856998443603516],[22.375,12.387999534606934,55.78099822998(...TRUNCATED)	[[0.9173207879066467,-0.26547151803970337,-0.29672789573669434,-0.3948642909526825,-0.70212352275848(...TRUNCATED)	[[-0.6549801826477051,0.5580174922943115,-0.5095266103744507,0.66972815990448,0.11641010642051697,-0(...TRUNCATED)
1a30	"PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF(...TRUNCATED)	CC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C([NH3+])CCC(=O)O)C(=O)O	[[29.483999252319336,39.257999420166016,4.696000099182129],[29.325000762939453,36.672000885009766,1.(...TRUNCATED)	[[8.819000244140625,24.19700050354004,1.7079999446868896],[9.583000183105469,23.465999603271484,2.76(...TRUNCATED)	[[0.5097979307174683,-0.25706449151039124,0.8209896087646484,-0.48777785897254944,-0.872462213039398(...TRUNCATED)	[[-0.6938768625259399,-0.6641566157341003,-0.27826398611068726,0.6350393891334534,-0.382197886705398(...TRUNCATED)
1a4k	"ELVMTQTPLSLPVSLGDQASISCRSSQSLLHSNGNTYLHWYLQKPGQSPKLLIYKVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDLGVYFCSQVTHV(...TRUNCATED)	CC(=O)Nc1ccc(N2C(=O)C3C4CCC(NC(=O)OCC(=O)O)(CC4)C3C2=O)cc1	[[70.29900360107422,71.1050033569336,7.4070000648498535],[67.41200256347656,72.03700256347656,5.0789(...TRUNCATED)	[[15.604000091552734,7.057000160217285,-2.2839999198913574],[15.97599983215332,5.739999771118164,-1.(...TRUNCATED)	[[0.24271908402442932,0.6125752329826355,-0.7522227168083191,-0.8593038320541382,0.49561676383018494(...TRUNCATED)	[[0.9607411026954651,-0.27694469690322876,0.016678476706147194,0.16389606893062592,0.615016877651214(...TRUNCATED)
1a4r	"MQTIKCVVVGDVAVGKTCLLISYTTNKFPSEYVPTVFDNYAVTVMIGGEPYTLGLFDTAGQEDYDRLRPLSYPQTDVFLVCFSVVSPSSFENVKEKWVP(...TRUNCATED)	Nc1nc2c(ncn2C2OC(COP(=O)(O)OP(N)(=O)O)C(O)C2O)c(=O)[nH]1	[[64.70899963378906,42.31999969482422,-10.654999732971191],[66.36799621582031,41.69900131225586,-7.2(...TRUNCATED)	[[105.73300170898438,37.516998291015625,-2.7669999599456787],[104.83899688720703,36.555999755859375,(...TRUNCATED)	[[-0.6655070781707764,0.7455939054489136,0.03449627012014389,-0.7153829336166382,-0.6503604054450989(...TRUNCATED)	[[-0.42931288480758667,0.018878689035773277,0.9029585123062134,0.8485641479492188,0.3507561087608337(...TRUNCATED)

10gs

PYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ

[NH3+]C(CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(=O)O)c1ccccc1)C(=O)O

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184l

MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAAAINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYK

CC(C)Cc1ccccc1

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186l

MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAAAINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYK

CCCCc1ccccc1

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-0.08167875558137894, -0.5775429606437683, -0.8122639656066895 ] ]

187l

"MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAAA(...TRUNCATED)

Cc1ccc(C)cc1

[[43.487998962402344,-1.9119999408721924,9.175999641418457],[40.24599838256836,-0.7770000100135803,1(...TRUNCATED)

[[26.136999130249023,5.22599983215332,5.769999980926514],[26.645000457763672,6.140999794006348,4.668(...TRUNCATED)

[[0.3342616856098175,-0.07087693363428116,-0.9398114681243896,0.6020658016204834,-0.7511279582977295(...TRUNCATED)

[[0.37052881717681885,-0.8696607947349548,-0.32618778944015503,-0.9287463426589966,-0.34244883060455(...TRUNCATED)

188l

"MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAAA(...TRUNCATED)

Cc1ccccc1C

[[43.42499923706055,-1.9529999494552612,9.064000129699707],[40.22200012207031,-0.7329999804496765,10(...TRUNCATED)

[[27.64299964904785,8.878000259399414,4.796000003814697],[27.214000701904297,7.465000152587891,4.488(...TRUNCATED)

[[-0.2844330370426178,-0.4581528306007385,-0.8421364426612854,-0.9368389248847961,-0.053672082722187(...TRUNCATED)

[[0.4373748004436493,-0.828840434551239,-0.34889376163482666,-0.898971438407898,-0.39282694458961487(...TRUNCATED)

1a1e

"IQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRL(...TRUNCATED)

CCCCC1CCCN(C(=O)C(CCC(=O)O)NC(=O)C(Cc2ccc(OP(=O)(O)O)cc2)NC(C)=O)C1

[[56.6349983215332,24.23900032043457,17.11400032043457],[57.612998962402344,25.033000946044922,20.78(...TRUNCATED)

[[40.34299850463867,-5.2829999923706055,48.301998138427734],[41.54600143432617,-6.061999797821045,48(...TRUNCATED)

[[0.8041309118270874,-0.47838956117630005,0.35286954045295715,-0.520713210105896,-0.8532074093818665(...TRUNCATED)

[[0.8708054423332214,0.37334704399108887,0.31985917687416077,0.19762951135635376,0.3298940360546112,(...TRUNCATED)

1a28

"QLIPPLINLLMSIEPDVIYAGHDNTKPDTSSSLLTSLNQLGERQLLSVVKWSKSLPGFRNLHIDDQITLIQYSWMSLMVFGLGWRSYKHVSGQMLYFAP(...TRUNCATED)

CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

[[32.15700149536133,-2.9579999446868896,94.38800048828125],[34.07699966430664,-4.1529998779296875,91(...TRUNCATED)

[[21.009000778198242,12.97599983215332,55.856998443603516],[22.375,12.387999534606934,55.78099822998(...TRUNCATED)

[[0.9173207879066467,-0.26547151803970337,-0.29672789573669434,-0.3948642909526825,-0.70212352275848(...TRUNCATED)

[[-0.6549801826477051,0.5580174922943115,-0.5095266103744507,0.66972815990448,0.11641010642051697,-0(...TRUNCATED)

1a30

"PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF(...TRUNCATED)

CC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C([NH3+])CCC(=O)O)C(=O)O

[[29.483999252319336,39.257999420166016,4.696000099182129],[29.325000762939453,36.672000885009766,1.(...TRUNCATED)

[[8.819000244140625,24.19700050354004,1.7079999446868896],[9.583000183105469,23.465999603271484,2.76(...TRUNCATED)

[[0.5097979307174683,-0.25706449151039124,0.8209896087646484,-0.48777785897254944,-0.872462213039398(...TRUNCATED)

[[-0.6938768625259399,-0.6641566157341003,-0.27826398611068726,0.6350393891334534,-0.382197886705398(...TRUNCATED)

1a4k

"ELVMTQTPLSLPVSLGDQASISCRSSQSLLHSNGNTYLHWYLQKPGQSPKLLIYKVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDLGVYFCSQVTHV(...TRUNCATED)

CC(=O)Nc1ccc(N2C(=O)C3C4CCC(NC(=O)OCC(=O)O)(CC4)C3C2=O)cc1

[[70.29900360107422,71.1050033569336,7.4070000648498535],[67.41200256347656,72.03700256347656,5.0789(...TRUNCATED)

[[15.604000091552734,7.057000160217285,-2.2839999198913574],[15.97599983215332,5.739999771118164,-1.(...TRUNCATED)

[[0.24271908402442932,0.6125752329826355,-0.7522227168083191,-0.8593038320541382,0.49561676383018494(...TRUNCATED)

[[0.9607411026954651,-0.27694469690322876,0.016678476706147194,0.16389606893062592,0.615016877651214(...TRUNCATED)

1a4r

"MQTIKCVVVGDVAVGKTCLLISYTTNKFPSEYVPTVFDNYAVTVMIGGEPYTLGLFDTAGQEDYDRLRPLSYPQTDVFLVCFSVVSPSSFENVKEKWVP(...TRUNCATED)

Nc1nc2c(ncn2C2OC(COP(=O)(O)OP(N)(=O)O)C(O)C2O)c(=O)[nH]1

[[64.70899963378906,42.31999969482422,-10.654999732971191],[66.36799621582031,41.69900131225586,-7.2(...TRUNCATED)

[[105.73300170898438,37.516998291015625,-2.7669999599456787],[104.83899688720703,36.555999755859375,(...TRUNCATED)

[[-0.6655070781707764,0.7455939054489136,0.03449627012014389,-0.7153829336166382,-0.6503604054450989(...TRUNCATED)

[[-0.42931288480758667,0.018878689035773277,0.9029585123062134,0.8485641479492188,0.3507561087608337(...TRUNCATED)

Datasets:

jglaser
/

pdbbind_complexes

How to use the data sets

Use the already preprocessed data

Pre-process yourself