Table 4. PDB structures analyzed.
| PDB ID* | HLA allele | V | J | CDR3 | V | J | CDR3 | Peptide |
|---|---|---|---|---|---|---|---|---|
| 5bs0 | A*01 | TRAV21*01 | TRAJ28*01 | CAVRPGGAGPFFVVF | TRBV5-1*01 | TRBJ2-7*01 | CASSFNMATGQYF | ESDPIVAQY |
| 3qdj | A*02 | TRAV12-2*01 | TRAJ23*01 | CAVNFGGGKLIF | TRBV6-4*01 | TRBJ1-1*01 | CASSLSFGTEAFF | AAGIGILTV |
| 4l3e | A*02 | TRAV12-2*01 | TRAJ23*01 | CAVNFGGGKLIF | TRBV6-4*01 | TRBJ1-1*01 | CASSWSFGTEAFF | ELAGIGILTV |
| 5e9d | A*02 | TRAV12-2*01 | TRAJ24*02 | CAVTKYSWGKLQF | TRBV6-5*01 | TRBJ2-7*01 | CASRPGWMAGGVELYF | ELAGIGILTV |
| 3qfj | A*02 | TRAV12-2*01 | TRAJ24*02 | CAVTTDSWGKLQF | TRBV6-5*01 | TRBJ2-7*01 | CASRPGLAGGRPEQYF | LLFGFPVYV |
| 4ftv | A*02 | TRAV12-2*01 | TRAJ24*02 | CAVTTDSWGKLQF | TRBV6-5*01 | TRBJ2-7*01 | CASRPGLMSAQPEQYF | LLFGYPVYV |
| 3hg1 | A*02 | TRAV12-2*01 | TRAJ27*01 | CAVNVAGKSTF | TRBV30*01 | TRBJ2-2*01 | CAWSETGLGTGELFF | ELAGIGILTV |
| 4eup | A*02 | TRAV12-2*01 | TRAJ45*01 | CAVSGGGADGLTF | TRBV28*01 | TRBJ2-1*01 | CASSFLGTGVEQYF | ALGIGILTV |
| 5c0c | A*02 | TRAV12-3*01 | TRAJ12*01 | CAMRGDSSYKLIF | TRBV12-4*01 | TRBJ2-4*01 | CASSLWEKLAKNIQYF | RQFGPDWIVA |
| 5eu6 | A*02 | TRAV21*01 | TRAJ53*01 | CAVLSSGGSNYKLTF | TRBV7-3*01 | TRBJ2-3*01 | CASSFIGGTDTQYF | YLEPGPVTV |
| 2p5e | A*02 | TRAV21*01 | TRAJ6*01 | CAVRPLLDGTYIPTF | TRBV6-5*01 | TRBJ2-2*01 | CASSYLGNTGELFF | SLLMWITQC |
| 2bnq | A*02 | TRAV21*01 | TRAJ6*01 | CAVRPTSGGSYIPTF | TRBV6-5*01 | TRBJ2-2*01 | CASSYVGNTGELFF | SLLMWITQV |
| 4mnq | A*02 | TRAV22*01 | TRAJ40*01 | CAVDSATALPYGYIF | TRBV6-5*01 | TRBJ1-1*01 | CASSYQGTEAFF | ILAKFLHWL |
| 5men | A*02 | TRAV22*01 | TRAJ40*01 | CAVDSATSGTYKYIF | TRBV6-5*01 | TRBJ1-1*01 | CASSYQGTEAFF | ILAKFLHWL |
| 5isz | A*02 | TRAV24*01 | TRAJ27*01 | CAFDTNAGKSTF | TRBV19*01 | TRBJ2-7*01 | CASSIFGQREQYF | GILGFVFTL |
| 5d2l | A*02 | TRAV24*01 | TRAJ49*01 | CAFITGNQFYF | TRBV7-2*02 | TRBJ2-5*01 | CASSQTQLWETQYF | NLVPMVATV |
| 3gsn | A*02 | TRAV24*01 | TRAJ49*01 | CARNTGNQFYF | TRBV6-5*01 | TRBJ1-2*01 | CASSPVTGGIYGYTF | NLVPMVATV |
| 5d2n | A*02 | TRAV26-2*01 | TRAJ43*01 | CILDNNNDMRF | TRBV7-6*01 | TRBJ1-4*01 | CASSLAPGTTNEKLFF | NLVPMVATV |
| 5euo | A*02 | TRAV27*01 | TRAJ37*02 | CAGAIGPSNTGKLIF | TRBV19*01 | TRBJ2-7*01 | CASSIRSSYEQYF | GILGFVFTL |
| 5hho | A*02 | TRAV27*01 | TRAJ42*01 | CAGAGSQGNLIF | TRBV19*01 | TRBJ2-7*01 | CASSIRSSYEQYF | GILEFVFTL |
| 2vlr | A*02 | TRAV27*01 | TRAJ42*01 | CAGAGSQGNLIF | TRBV19*01 | TRBJ2-7*01 | CASSSRASYEQYF | GILGFVFTL |
| 1oga | A*02 | TRAV27*01 | TRAJ42*01 | CAGAGSQGNLIF | TRBV19*01 | TRBJ2-7*01 | CASSSRSSYEQYF | GILGFVFTL |
| 1bd2 | A*02 | TRAV29/DV5*01 | TRAJ54*01 | CAAMEGAQKLVF | TRBV6-5*01 | TRBJ2-7*01 | CASSYPGGGFYEQYF | LLFGYPVYV |
| 5e6i | A*02 | TRAV35*01 | TRAJ37*02 | CAGPGGSSNTGKLIF | TRBV27*01 | TRBJ2-2*01 | CASSLIYPGELFF | GILGFVFTL |
| 3qeq | A*02 | TRAV35*01 | TRAJ49*01 | CAGGTGNQFYF | TRBV10-3*01 | TRBJ1-5*01 | CAISEVGVGQPQHF | AAGIGILTV |
| 4zez | A*02 | TRAV38-2/DV8*01 | TRAJ30*01 | CAYGEDDKIIF | TRBV25-1*01 | TRBJ2-7*01 | CASRRGPYEQYF | KLVALVINAV |
| 5jhd | A*02 | TRAV38-2/DV8*01 | TRAJ52*01 | CAWGVNAGGTSYGKLTF | TRBV19*01 | TRBJ1-2*01 | CASSIGVYGYTF | GILGFVFTL |
| 3o4l | A*02 | TRAV5*01 | TRAJ31*01 | CAEDNNARLMF | TRBV20-1*01 | TRBJ1-2*01 | CSARDGTGNGYTF | GLCTLVAML |
| 3vxs | A*24 | TRAV21*01 | TRAJ12*01 | CAVRMDSSYKLIF | TRBV7-9*01 | TRBJ2-2*01 | CASSSWDTGELFF | RYPLTLGWCF |
| 3vxm | A*24 | TRAV8-3*01 | TRAJ28*01 | CAVGAPSGAGSYQLTF | TRBV4-1*01 | TRBJ2-7*01 | CASSPTSGIYEQYF | RFPLTFGWCF |
| 3sjv | B*08 | TRAV12-1*01 | TRAJ23*01 | CVVRAGKLIF | TRBV6-2*01 | TRBJ2-4*01 | CASGQGNFDIQYF | FLRGRAYGL |
| 3ffc | B*08 | TRAV14/DV4*01 | TRAJ49*01 | CAMREDTGNQFYF | TRBV11-2*01 | TRBJ2-3*01 | CASSFTWTSGGATDTQYF | FLRGRAYGL |
| 1mi5 | B*08 | TRAV26-2*01 | TRAJ52*01 | CILPLAGGTSYGKLTF | TRBV7-8*01 | TRBJ2-7*01 | CASSLGQAYEQYF | FLRGRAYGL |
| 4qrp | B*08 | TRAV9-2*01 | TRAJ43*01 | CALSDPVNDMRF | TRBV11-2*01 | TRBJ1-5*01 | CASSLRGRGDQPQHF | HSKKKCDEL |
| 4g9f | B*27 | TRAV14/DV4*02 | TRAJ21*01 | CAMRDLRDNFNKFYF | TRBV6-5*01 | TRBJ1-1*01 | CASREGLGGTEAFF | KRWIIMGLNK |
| 4jrx | B*35 | TRAV19*01 | TRAJ34*01 | CALSGFYNTDKLIF | TRBV6-1*01 | TRBJ1-1*01 | CASPGETEAFF | LPEPLPQGQLTAY |
| 2ak4 | B*35 | TRAV19*01 | TRAJ34*01 | CALSGFYNTDKLIF | TRBV6-1*01 | TRBJ2-7*01 | CASPGLAGEYEQYF | LPEPLPQGQLTAY |
| 3mv7 | B*35 | TRAV20*01 | TRAJ58*01 | CAVQDLGTSGSRLTF | TRBV9*01 | TRBJ2-2*01 | CASSARSGELFF | HPVGEADYFEY |
| 4jry | B*35 | TRAV39*01 | TRAJ33*01 | CAVGGGSNYQLIW | TRBV5-6*01 | TRBJ2-7*01 | CASSRTGSTYEQYF | LPEPLPQGQLTAY |
| 3dxa | B*44 | TRAV26-1*01 | TRAJ13*02 | CIVWGGYQKVTF | TRBV7-9*01 | TRBJ2-1*01 | CASRYRDDSYNEQFF | EENLLDFVRF |
| 3kpr | B*44 | TRAV26-2*01 | TRAJ52*01 | CILPLAGGTSYGKLTF | TRBV7-8*01 | TRBJ2-7*01 | CASSLGQAYEQYF | EEYLKAWTF |
| 4mji | B*51 | TRAV17*01 | TRAJ22*01 | CATDDDSARQLTF | TRBV7-3*01 | TRBJ2-2*01 | CASSLTGGGELFF | TAFTIPSI |
| 2ypl | B*57 | TRAV5*01 | TRAJ13*01 | CAVSGGYQKVTF | TRBV19*01 | TRBJ1-2*01 | CASTGSYGYTF | KAFSPEVIPMF |
| 4p4k | DPA1*01/DPB1*352 | TRAV9-2*01 | TRAJ28*01 | CALSLYSGAGSYQLTF | TRBV5-1*01 | TRBJ2-5*01 | CASSLAQGGETQYF | QAFWIDLFETIG |
| 4may | DQA1*01/DQB1*05 | TRAV13-1*01 | TRAJ48*01 | CAASSFGNEKLTF | TRBV7-3*01 | TRBJ2-3*01 | CATSALGDTQYF | QLVHFVRDFAQL |
| 5ks9 | DQA1*03/DQB1*03 | TRAV20*01 | TRAJ39*01 | CAVALNNNAGNMLTF | TRBV9*01 | TRBJ2-3*01 | CASSVAPGSDTQYF | APSGEGSFQPSQENPQ |
| 4gg6 | DQA1*03/DQB1*03 | TRAV26-2*01 | TRAJ45*01 | CILRDGRGGADGLTF | TRBV9*01 | TRBJ2-7*01 | CASSVAVSAGTYEQYF | QQYPSGEGSFQPSQENPQ |
| 4z7u | DQA1*03/DQB1*03 | TRAV26-2*01 | TRAJ49*01 | CILRDRSNQFYF | TRBV9*01 | TRBJ2-5*01 | CASSTTPGTGTETQYF | APSGEGSFQPSQENPQGS |
| 4z7v | DQA1*03/DQB1*03 | TRAV26-2*01 | TRAJ54*01 | CILRDSRAQKLVF | TRBV9*01 | TRBJ2-7*01 | CASSAGTSGEYEQYF | APSGEGSFQPSQENPQGS |
| 4z7w | DQA1*03/DQB1*03 | TRAV8-3*01 | TRAJ36*01 | CAVGETGANNLFF | TRBV6-1*01 | TRBJ2-1*01 | CASSEARRYNEQFF | APSGEGSFQPSQENPQGS |
| 4ozh | DQA1*05/DQB1*02 | TRAV26-1*01 | TRAJ32*01 | CIVWGGATNKLIF | TRBV7-2*01 | TRBJ2-3*01 | CASSVRSTDTQYF | APQPELPYPQPGS |
| 4ozg | DQA1*05/DQB1*02 | TRAV26-1*01 | TRAJ45*01 | CIVLGGADGLTF | TRBV7-2*01 | TRBJ2-3*01 | CASSFRFTDTQYF | APQPELPYPQPGS |
| 4ozf | DQA1*05/DQB1*02 | TRAV26-1*01 | TRAJ54*01 | CIAFQGAQKLVF | TRBV7-2*01 | TRBJ2-3*01 | CASSFRALAADTQYF | APQPELPYPQPGS |
| 4ozi | DQA1*05/DQB1*02 | TRAV4*01 | TRAJ4*01 | CLVGDGGSFSGGYNKLIF | TRBV20-1*01 | TRBJ2-5*01 | CSAGVGGQETQYF | QPFPQPELPYPGS |
| 5ksa | DQA1*05/DQB1*03 | TRAV20*01 | TRAJ33*01 | CAVQFMDSNYQLIW | TRBV9*01 | TRBJ2-7*01 | CASSVAGTPSYEQYF | QPQQSFPEQEA |
| 5ksb | DQA1*05/DQB1*03 | TRAV20*01 | TRAJ6*01 | CAVQASGGSYIPTF | TRBV9*01 | TRBJ2-3*01 | CASSNRGLGTDTQYF | GPQQSFPEQEA |
| 4e41 | DRA*01/DRB1*01 | TRAV22*01 | TRAJ18*01 | CAVDRGSTLGRLYF | TRBV5-8*01 | TRBJ2-5*01 | CASSQIRETQYF | GELIGILNAAKVPAD |
| 2iam | DRA*01/DRB1*01 | TRAV22*01 | TRAJ54*01 | CAALIQGAQKLVF | TRBV6-6*01 | TRBJ1-3*01 | CASTYHGTGYF | GELIGILNAAKVPAD |
| 1fyt | DRA*01/DRB1*01 | TRAV8-4*01 | TRAJ48*01 | CAVSESPFGNEKLTF | TRBV28*01 | TRBJ1-2*01 | CASSSTGLPYGYTF | PKYVKQNTLKLAT |
| 3o6f | DRA*01/DRB1*04 | TRAV26-2*01 | TRAJ32*01 | CTVYGGATNKLIF | TRBV20-1*01 | TRBJ1-6*01 | CSARGGSYNSPLHF | FSWGAEGQRPGFGSGG |
| 1j8h | DRA*01/DRB1*04 | TRAV8-4*01 | TRAJ48*01 | CAVSESPFGNEKLTF | TRBV28*01 | TRBJ1-2*01 | CASSSTGLPYGYTF | PKYVKQNTLKLAT |
| 2wbj | DRA*01/DRB1*15 | TRAV17*01 | TRAJ40*01 | CATDTTSGTYKYIF | TRBV20-1*01 | TRBJ2-1*01 | CSARDLTSGANNEQFF | MDFARVHFISALHGSGG |
| 4h1l | DRA*01/DRB3*03 | TRAV8-3*01 | TRAJ37*01 | CAVGASGNTGKLIF | TRBV19*01 | TRBJ2-2*01 | CASSLRDGYTGELFF | QHIRCNIPKRISA |
| 1zgl | DRA*01/DRB5*01 | TRAV9-2*01 | TRAJ12*01 | CALSGGDSSYKLIF | TRBV5-1*01 | TRBJ1-1*01 | CASSLADRVNTEAFF | VHFFKNIVTPRTPGG |
*If there are multiple structures with the same TCR and HLA allele, only the ID of the highest-resolution structure is given. During CDR3 contact analysis, however, we combined the contacts from all redundant structures, downweighting so as to equalize the contribution from all TCR/HLA pairs.