Antibody-Antigen Structures and Affinities

Here we provide a set of nonredundant antibody-antigen complex structures, and their unbound components, to enable development and benchmarking of predictive protein docking methods. Also provided are experimentally determined binding affinities, to aid development and benchmarking of antibody affinity prediction and design algorithms. This is developed as an update to the ZLAB Protein-Protein Docking Benchmark, which contains these antibody-antigen cases as well as other classes of protein complexes.

Download antibody-antigen bound and unbound structure files from Github site
Download Excel file with antibody-antigen test cases
Full docking benchmark site

Antibody-Antigen Cases

Complex PDB Antibody PDB Antibody Antigen PDB Antigen I-RMSD (Å) ΔASA (Å2) Category New Kd (nM) ΔG (kcal/mol)
1S78_DC:A1L7I_HLpertuzumab (Perjeta)2A91_AErbB21.132175.1RigidY500-8.45
3MJ9_HL:A3MJ8_HLHL4E103MJ6_AJAML1.482456.6RigidY8-11.05
3SE8_HL:G5JXA_HLVRC033TGT_AHIV 93TH057 gp1201.222690.3RigidY
3U7Y_HL:G3U7W_HLNIH45-463TGT_AHIV 93TH057 gp1200.842543.9RigidY160-9.27
3WD5_HL:ABC4NYL_HLadalimumab (Humira)1TNF_ABCTNFalpha0.932328.2RigidY0.115-13.56
4FP8_HL:A4FNL_HLC054FNK_ABCDEFinfluenza H3 HA0.341321.5RigidY430-8.83
4M5Z_HL:A4M5Y_HL5J83UYX_Ainfluenza H1N1 HA10.731591.1RigidY10-11.1
4Y7M_A:C4QGY_Anb254Y7L_AE coli TssM CTD0.841102.5RigidY1.61-11.79
5GRJ_HL:A4NKI_HLavelumab scFv (Bavencio)4Z18_APD-L11.141752.5RigidY0.0421-14.15
5JMO_D:B5JMR_ANb145JXI_AFurin0.291393.9RigidY
5O14_HL:A5UR8_AB1A123KVD_DNeisseria meningitidis fHbp0.631523.7RigidY0.019-14.62
5O1R_HL:A5NYX_HL5H26CUJ_ANeisseria meningitidis NHBA0.91851.9RigidY
5SV3_C:D5SV4_AA3C81IFT_ARicin0.571293.6RigidY0.627-12.55
5WK3_WV:D5WK2_HLM1161NR4_ACCL170.571222.3RigidY
5WUX_HL:EFG5WUV_HLcertolizumab (Cimzia)1TNF_CBATNFalpha0.82072.8RigidY0.0274-14.41
5X0T_AB:E5X4G_AB6H83B5H_ACD1471.251316.2RigidY
5Y9J_HL:ABC5Y9K_HLbelimumab (Benlysta)1KXG_ABCB lymphocyte stimulator0.961976.3RigidY0.995-12.28
6A77_HL:A6A76_HLB5209B5O5I_AROBO1 Ig50.951532.8RigidY
6B0S_HL:C6B0W_HL1710 Fab fragment3VDJ_Acircumsporozoite protein aTSR domain0.721353.2RigidY178-9.11
6BPC_EF:D6BPB_AB4F75W53_APlasmodium vivax reticulocyte-binding protein 2b0.471644.5RigidY
6CWG_B:A6CWK_AA91IFT_ARicin0.761151.2RigidY0.1-13.64
6DBG_C:B6DBA_AR3031H6T_AListeria monocytogenes internalin B0.461525.2RigidY0.15-13.4
6OC3_AB:F6OBZ_HLFluA-206CHX_AH1 hemagglutinin head0.591536.9RigidY
1AHW_AB:C1FGN_LHFab 5g91TFH_ATissue factor0.691899Rigid-11.55
1DQJ_AB:C1DQQ_CDFab Hyhel633LZT_HEW lysozyme0.751765Rigid-11.67
1E6J_HL:P1E6O_HLFab 13B51A43_HIV-1 capsid protein p241.051245Rigid-10.28
1JPS_HL:T1JPT_HLFab D3H441TFH_BTissue factor0.511852Rigid-13.64
1MLC_AB:E1MLB_ABFab44.13LZT_HEW lysozyme0.61392Rigid-9.61
1VFB_AB:C1VFA_ABFv D1.38LYZ_HEW lysozyme1.021383Rigid-11.46
1WEJ_HL:F1QBL_HLFab E81HRC_Cytochrome C0.311177Rigid-12.48
2FD6_HL:U2FAT_HLPlasminogen receptor antibody1YWH_APlasminogen activator receptor1.071139Rigid
2I25_N:L2I24_NShark single domain antigen receptor3LZTLysozyme1.211425Rigid-12.28
2VIS_AB:C1GIG_LHFab HC192VIU_ACEFlu virus hemagglutinin0.81296Rigid-7.36
2VXT_HL:I 2VXU_HLMurine reference antibody 125-2H FAB1J0S_A(6)Interleukin-181.322163Rigid0.533-12.65
2W9E_HL:A 2W9D_HLICSM 18 FAB fragment1QM1_APrion protein fragment1.131677Rigid0.13-13.49
3EOA_LH:I 3EO9_LHEfalizumab FAB fragment3F74_AIntegrin alpha-L I domain0.391272Rigid2.2-11.81
3HMX_LH:AB 3HMW_LHUstekinumab FAB1F45_ABInterleukin-120.731841Rigid
3MXW_LH:A 3MXV_LHAnti-Shh 5E1 chimera FAB fragment3M1N_ASonic Hedgehog N-terminal domain0.481696Rigid7-11.31
3RVW_CD:A 3RVT_CD4C1 FAB3F5V_ADER P 1 allergen0.51383Rigid19-10.53
4DN4_LH:M 4DN3_LHCNTO888 FAB1DOL_AMCP-10.811317Rigid0.038-14.22
4FQI_HL:ABEFCD 4FQH_HLCR9114 FAB2FK0_ABCDEFH5N1 influenza virus hemagglutinin1.081459Rigid0.9-12.55
4G6J_HL:A 4G5Z_HLCanakinumab antibody fragment4I1B_AInterleukin-1 beta0.611893Rigid4.1-11.44
4G6M_HL:A 4G6K_HLGevokizumab antibody fragment4I1B_AInterleukin-1 beta0.521673Rigid0.29-13.01
4GXU_MN:ABEFCD 4GXV_HL1F1 antibody1RUZ_HIJKLM1918 H1 Hemagglutinin0.781830Rigid6.2-11.2
2DD8_HL:S2G75_ABm3962GHV_ESARS spike2.191709.7MediumY20-10.5
3RJQ_B:A3R0M_AA123TGR_AC1086 HIV gp1200.791734.4MediumY
4ETQ_HL:C4EBQ_HLLA54E9O_Xvaccinia D8L IMV0.472277.9MediumY0.18-13.29
4M3K_B:A4M3J_AcAb-H7S4BLM_AB. licheniformis beta-lactamase1.771588MediumY
4POU_B:A4POY_AVHHmetal6ETL_Abovine RNase A1.831313.3MediumY157-9.28
5CBA_AB:E5C2B_HL3B4 scFv4ZAI_ACXCL131.491790.2MediumY0.3715-13.38
5E5M_B:A5E03_AH115E56_Amouse CTLA-41.561341.4MediumY
5HGG_T:A5HDO_ANb44FUD_AuPA0.841969MediumY0.054-14.01
5HYS_CD:JK2XA8_HLomalizumab (Xolair)4GT7_ABIgE-Fc3-411331.6MediumY10-10.91
5KOV_C:AB5I30_HLPL-2 scFv5KOU_ABastrovirus 2 capsid protein spike domain1.691735MediumY1.87-11.91
5VNW_D:A5VNV_ANb.b2011E78_Ahuman serum albumin1.49966.8MediumY430-8.68
5WHK_HL:AB5WHJ_HLDX-25075BXF_ABFcRn-B2M1.881849.6MediumY1.81-11.93
6A0Z_HL:A6A0X_AB13D42FK0_AH5N1 hemagglutinin head1.281660.7MediumY53-9.92
6AL0_HL:A4YNY_ABNZ-16AKQ_AA. aeolicus site-2 protease homolog with PA tag insertion1.891622.8MediumY
6EY6_I:AB5FWO_Anb1306EY5_ABP. gingivalis PorM1.91806.8MediumY8-11.05
3EO1_AB:CF 3EO0_ABGC-1008 FAB fragment1TGJ_ABTransforming Growth Factor-Beta 31.371630Medium
3G6D_LH:A 3G6A_LHCNTO607 FAB1IK0_A(10)Interleukin-131.861793Medium0.0184-14.65
3HI6_XY:B 3HI5_HLAL-57 FAB fragment1MJN_AIntegrin alpha-L I domain1.651871Medium4700-7.27
3L5W_LH:I 3L7E_LHC836 FAB1IK0_A(11)Interleukin-130.481138Medium0.54-14.01
3V6Z_AB:F 3V6F_ABFAB E63KXS_FCapsid protein assembly domain1.821922Medium3.3-11.57
2FJG_HL:VW2FJF_HLG64KZN_ABVEGF2.511678.2DifficultY20-10.92
4DW2_HL:U4DVB_ABmAb-1124DVA_UuPA2.272037.6DifficultY
5C7X_HL:A5D7S_HLMOR043572GMF_AGM-CSF2.312523.3DifficultY0.007-15.22