3QUM

crystal structure of human prostate specific antigen (psa) in fab sandwich with a high affinity and a pca selective antibody

• Total interactions analyzed: 45
• Total true interactions: 16
• Strongest Interaction:
  • Chains: P-H
  • Int. Res.: 74
  • Norm. En. per Res.: -3.8737
• Hub Node: A(4)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
P-L	-10.7571	-40.9689	-76.4717	-128.1978	43	7	0	3701	1	11	19
P-H	-73.5435	-56.1925	-156.918	-286.6539	74	18	2	6276	5	18	23
P-A	-19.3701	-30.6473	-102.53	-152.5474	54	7	2	4616	1	14	9
P-B	-4.4577	-25.3361	-161.9	-191.6938	55	8	1	5808	4	6	6
L-H	-8.5425	-32.9336	284.1	242.6239	183	23	12	17168	2	18	10
A-B	-3.4243	16.4436	348.385	361.4044	189	26	11	17635	4	21	16
A-Q	0.0	-5.3895	-13.779	-19.1685	17	5	0	949	0	2	5
A-M	-10.2848	-9.7371	-80.0219	-100.0438	62	24	1	4585	1	10	10
A-C	0.0	0.0	-6.5695	-6.5695	16	1	0	495	0	5	6
B-M	-9.8826	-17.4065	-18.461	-45.7501	18	2	0	976	2	1	1
Q-M	-7.1152	-35.3354	-70.0053	-112.4559	44	10	0	3487	2	10	17
Q-K	-36.7235	-51.5896	-140.038	-228.3511	69	26	2	5878	5	20	22
Q-C	0.0	-10.8449	-81.3757	-92.2206	57	13	4	4164	0	15	8
Q-D	-3.6022	-21.2907	-145.446	-170.3388	56	19	2	5966	1	6	6
M-K	-10.5372	-9.5609	319.264	299.166	188	35	10	18646	2	21	13
C-D	-9.5249	-16.7153	428.818	402.5778	182	19	12	17102	2	21	20

Interface residues

• P-L: ALA55L, ARG50L, ASN28L, ASN30L, ASN53L, ASP116P, ASP159P, CYS22P, GLN156P, GLU21P, GLU23P, GLU77P, GLU93L, GLY187P, GLY19P, GLY29L, HIS25P, HIS27L, HIS70P, HIS75P, HIS91L, ILE16P, LEU155P, LEU27L, LEU46L, LEU54L, LEU72P, LEU92L, LYS153P, LYS154P, LYS24P, PHE73P, PRO76P, SER26P, SER27L, SER52L, SER56L, SER71P, TRP20P, TYR32L, TYR34L, TYR49L, TYR94L
• P-H: ALA117P, ALA138P, ALA28H, ARG185P, ARG50H, ARG94H, ARG98H, ASN202P, ASP101H, ASP116P, ASP122P, ASP159P, ASP54H, ASP56H, ASP95H, CYS136P, CYS157P, CYS201P, CYS22P, GLN156P, GLN1H, GLN210P, GLN27P, GLU21P, GLU23P, GLY186P, GLY187P, GLY19P, GLY203P, GLY26H, GLY53H, GLY55H, GLY96H, HIS25P, HIS70P, ILE29H, ILE51H, LEU114P, LEU155P, LEU160P, LEU209P, LYS119P, LYS188P, LYS24P, LYS58H, LYS73H, MET121P, PHE100H, PRO28P, PRO52H, SER139P, SER26P, SER30H, SER31H, SER32H, THR115P, THR135P, THR186P, THR57H, TRP20P, TRP29P, TRP33H, TYR100H, TYR137P, TYR27H, TYR52H, TYR97H, TYR99H, VAL118P, VAL120P, VAL158P, VAL200P, VAL208P, VAL2H
• P-A: ALA34P, ALA39P, ARG36P, ARG38P, ARG50A, ARG68A, ARG69P, ASN53A, ASP27A, ASP78P, ASP94A, CYS42P, GLN81P, GLN84P, GLU148P, GLU27A, GLU77P, GLU93A, GLY29A, GLY37P, GLY68P, GLY80P, HIS34A, HIS70P, HIS75P, HIS92A, ILE65P, LEU27A, LEU32P, LEU66P, LEU67P, LEU72P, LYS153P, LYS62P, PHE149P, PHE30A, PHE32A, PHE73P, PHE83P, PRO76P, PRO95A, SER35P, SER52A, SER67A, SER71P, THR31A, THR79P, THR91A, TYR28A, TYR96A, VAL33P, VAL41P, VAL64P, VAL82P
• P-B: ALA112P, ARG107P, ARG36P, ARG60P, ARG94B, ARG97B, ASN245P, ASN52B, ASN61P, ASP102B, GLN50P, GLN81P, GLN84P, GLU110P, GLU58B, GLY55B, GLY96B, HIS35B, HIS87P, ILE59P, ILE65P, LEU108P, LEU66P, LEU98B, LYS62P, LYS73B, MET34B, PHE101B, PHE83P, PHE89P, PRO111P, PRO246P, PRO52B, SER109P, SER28B, SER30B, SER31B, SER35P, SER53B, SER63P, SER86P, SER88P, SER95B, THR54B, THR57B, TRP33B, TRP47B, TYR27B, TYR32B, TYR50B, TYR56B, TYR99B, VAL64P, VAL82P, VAL85P
• L-H: ALA100L, ALA125H, ALA130L, ALA168H, ALA55L, ALA93H, ARG155L, ARG50H, ARG50L, ARG94H, ARG98H, ASN137L, ASN138L, ASN157L, ASN161L, ASN212L, ASN35H, ASN53L, ASN60H, ASP101H, ASP130H, ASP165L, ASP167L, ASP170L, ASP173H, ASP1L, ASP95H, CYS128H, CYS134L, CYS140H, CYS214L, CYS88L, CYS92H, GLN105H, GLN124L, GLN171H, GLN38L, GLN39H, GLN42L, GLN43H, GLN45L, GLN6H, GLN6L, GLN90L, GLU123L, GLU213L, GLU46H, GLU93L, GLY101L, GLY104H, GLY106H, GLY128L, GLY129H, GLY129L, GLY139H, GLY158L, GLY162H, GLY41L, GLY42H, GLY44H, GLY49H, GLY57L, GLY61H, GLY96H, GLY99L, HIS164H, HIS91L, ILE117L, ILE48H, ILE48L, LEU124H, LEU125L, LEU136L, LEU138H, LEU141H, LEU160L, LEU170H, LEU174H, LEU177H, LEU179L, LEU181L, LEU37L, LEU45H, LEU46L, LEU47L, LEU54L, LEU92L, LYS103L, LYS143H, LYS169L, LYS207L, LYS208H, LYS209H, LYS38H, LYS58H, LYS62H, MET175L, MET89L, PHE100H, PHE118L, PHE135L, PHE139L, PHE166H, PHE209L, PHE36L, PHE63H, PHE91H, PHE98L, PRO119L, PRO120H, PRO120L, PRO123H, PRO126H, PRO167H, PRO212H, PRO44L, PRO95L, SER116L, SER121L, SER122L, SER127L, SER131L, SER135H, SER161H, SER162L, SER168L, SER172H, SER174L, SER176L, SER177L, SER178H, SER179H, SER180H, SER43L, SER56L, THR114L, THR126L, THR131H, THR137H, THR164L, THR165H, THR172L, THR176H, THR178L, THR180L, THR182H, THR97L, TRP103H, TRP154H, TRP163L, TRP33H, TRP36H, TRP47H, TYR100H, TYR102H, TYR122H, TYR173L, TYR175H, TYR32L, TYR34L, TYR49L, TYR59H, TYR86L, TYR87L, TYR94L, TYR97H, TYR99H, VAL115L, VAL121H, VAL127H, VAL132L, VAL133L, VAL136H, VAL159L, VAL163H, VAL169H, VAL181H, VAL211H, VAL37H, VAL58L, VAL85L, VAL89H, VAL96L
• A-B: ALA106B, ALA126B, ALA130A, ALA169B, ALA93B, ARG211A, ARG214B, ARG50A, ARG94B, ARG97B, ASN137A, ASN138A, ASN157A, ASN161A, ASN210A, ASN53A, ASN59B, ASN60B, ASP102B, ASP131B, ASP165A, ASP167A, ASP170A, ASP1A, ASP215B, ASP94A, CYS129B, CYS134A, CYS141B, CYS214A, CYS216B, CYS88A, CYS92B, GLN124A, GLN172B, GLN38A, GLN39B, GLN42A, GLN43B, GLN61B, GLN6B, GLN89A, GLN90A, GLU123A, GLU213A, GLU46B, GLU55A, GLU58B, GLU93A, GLY100A, GLY101A, GLY105B, GLY107B, GLY128A, GLY129A, GLY130B, GLY140B, GLY158A, GLY163B, GLY41A, GLY42B, GLY44B, GLY49B, GLY99A, HIS165B, HIS34A, HIS35B, HIS92A, ILE117A, ILE211B, ILE27A, ILE46A, ILE48A, ILE48B, ILE58A, LEU125A, LEU125B, LEU136A, LEU139B, LEU142B, LEU160A, LEU171B, LEU175B, LEU178B, LEU179A, LEU181A, LEU27A, LEU45B, LEU47A, LEU98B, LYS103A, LYS144B, LYS169A, LYS207A, LYS209B, LYS210B, LYS38B, LYS45A, LYS62B, MET175A, MET33A, PHE101B, PHE118A, PHE135A, PHE139A, PHE167B, PHE209A, PHE30A, PHE32A, PHE63B, PHE98A, PRO119A, PRO120A, PRO121B, PRO124B, PRO127B, PRO168B, PRO213B, PRO40A, PRO43A, PRO44A, PRO95A, SER116A, SER121A, SER122A, SER127A, SER131A, SER136B, SER161B, SER162A, SER162B, SER173B, SER174A, SER176A, SER177A, SER179B, SER180B, SER181B, SER208A, SER56A, SER95B, THR114A, THR126A, THR138B, THR164A, THR166B, THR172A, THR177B, THR178A, THR180A, THR183B, THR85A, THR91A, THR97A, TRP104B, TRP155B, TRP163A, TRP189B, TRP33B, TRP35A, TRP36B, TRP47B, TYR123B, TYR173A, TYR176B, TYR186A, TYR36A, TYR49A, TYR50B, TYR86A, TYR87A, TYR91B, TYR96A, TYR99B, VAL103B, VAL115A, VAL122B, VAL128B, VAL132A, VAL133A, VAL137B, VAL143B, VAL159A, VAL164B, VAL170B, VAL182B, VAL37B, VAL3A, VAL89B
• A-Q: ASP110A, GLU21Q, GLY18Q, HIS198A, HIS75Q, ILE16Q, LYS153Q, LYS154Q, LYS199A, PHE73Q, PRO204A, SER201A, SER203A, THR197A, THR200A, THR202A, VAL17Q
• A-M: ALA111A, ALA112A, ALA196A, ARG211A, ARG24M, ARG50M, ARG74M, ASN190A, ASN210A, ASN212A, ASN28M, ASN30M, ASN53M, ASP151A, ASP70M, CYS194A, GLU195A, GLU213A, GLY152A, GLY29M, GLY64M, GLY66M, GLY68M, HIS198A, HIS27M, ILE205A, ILE21M, LEU27M, LEU33M, LYS149A, LYS199A, LYS207A, MET51M, PHE209A, PHE71M, PRO113A, PRO204A, SER116A, SER191A, SER201A, SER203A, SER208A, SER20M, SER22M, SER27M, SER52M, SER65M, SER67M, THR114A, THR193A, THR200A, THR202A, THR31M, THR69M, THR72M, TYR192A, TYR32M, TYR49M, VAL115A, VAL11M, VAL19M, VAL206A
• A-C: ALA109A, ARG108A, ARG18A, ARG24C, ARG68C, ASP110A, ASP70C, GLN17A, GLY16A, LEU15A, LYS107A, PRO77A, SER14A, SER67C, THR69C, VAL78A
• B-M: ARG24M, ASP131B, ASP70M, CYS129B, GLY130B, GLY134B, LYS27M, PRO127B, SER135B, SER25M, SER26M, THR132B, THR133B, THR5M, THR69M, THR7M, VAL128B, VAL3M
• Q-M: ARG50M, ASN28M, ASN30M, ASN53M, ASP116Q, ASP159Q, ASP78Q, CYS157Q, CYS22Q, GLN156Q, GLU21Q, GLU23Q, GLU77Q, GLU93M, GLY18Q, GLY19Q, GLY29M, HIS25Q, HIS27M, HIS70Q, HIS75Q, HIS91M, ILE16Q, LEU155Q, LEU46M, LEU54M, LEU72Q, LEU92M, LYS153Q, LYS154Q, LYS24Q, PHE73Q, PRO76Q, SER27M, SER52M, SER56M, SER71Q, THR31M, TRP20Q, TYR32M, TYR34M, TYR49M, TYR94M, VAL17Q
• Q-K: ALA117Q, ALA138Q, ALA28K, ARG50K, ARG94K, ARG98K, ASN202Q, ASP116Q, ASP122Q, ASP159Q, ASP54K, ASP56K, ASP95K, CYS136Q, CYS157Q, CYS201Q, CYS22Q, GLN156Q, GLN1K, GLN27Q, GLU21Q, GLU23Q, GLY18Q, GLY19Q, GLY203Q, GLY26K, GLY53K, GLY55K, GLY96K, HIS25Q, HIS70Q, ILE29K, ILE51K, LEU114Q, LEU155Q, LEU160Q, LEU209Q, LYS119Q, LYS24Q, LYS58K, LYS73K, MET121Q, PHE100K, PRO28Q, PRO52K, SER139Q, SER26Q, SER30K, SER31K, SER32K, THR115Q, THR135Q, THR57K, TRP20Q, TRP29Q, TRP33K, TYR100K, TYR137Q, TYR27K, TYR52K, TYR97K, TYR99K, VAL118Q, VAL120Q, VAL158Q, VAL17Q, VAL200Q, VAL208Q, VAL2K
• Q-C: ALA34Q, ALA39Q, ARG36Q, ARG38Q, ARG50C, ARG68C, ARG69Q, ASP194Q, ASP27C, ASP78Q, ASP94C, GLN81Q, GLN84Q, GLU113Q, GLU55C, GLU77Q, GLU93C, GLY142Q, GLY29C, GLY37Q, GLY68Q, GLY80Q, HIS34C, HIS70Q, HIS75Q, HIS92C, ILE27C, ILE65Q, LEU150Q, LEU27C, LEU32Q, LEU66Q, LEU67Q, LEU72Q, LYS153Q, LYS62Q, PHE30C, PHE32C, PHE73Q, PHE83Q, PRO152Q, PRO76Q, PRO95C, SER35Q, SER71Q, THR151Q, THR31C, THR79Q, THR91C, TRP141Q, TYR28C, TYR49C, TYR96C, VAL33Q, VAL41Q, VAL64Q, VAL82Q
• Q-D: ALA112Q, ALA34Q, ARG107Q, ARG36Q, ARG60Q, ARG94D, ARG97D, ASN245Q, ASN52D, ASN61Q, ASP102D, GLN50Q, GLN81Q, GLN84Q, GLU110Q, GLU113Q, GLU58D, GLY55D, GLY80Q, GLY96D, HIS35D, HIS87Q, ILE65Q, LEU108Q, LEU66Q, LEU98D, LYS62Q, LYS73D, MET34D, PHE101D, PHE29D, PHE83Q, PHE89Q, PRO111Q, PRO246Q, PRO52D, SER109Q, SER28D, SER30D, SER31D, SER35Q, SER53D, SER63Q, SER86Q, SER88Q, SER95D, THR54D, THR57D, TRP33D, TYR32D, TYR50D, TYR56D, TYR99D, VAL64Q, VAL82Q, VAL85Q
• M-K: ALA100M, ALA125K, ALA130M, ALA168K, ALA55M, ALA93K, ARG211M, ARG213K, ARG50K, ARG50M, ARG98K, ASN137M, ASN138M, ASN157M, ASN161M, ASN210M, ASN212M, ASN35K, ASN53M, ASN60K, ASP101K, ASP165M, ASP167M, ASP170M, ASP1M, ASP214K, ASP95K, CYS128K, CYS134M, CYS140K, CYS214M, CYS88M, CYS92K, GLN105K, GLN124M, GLN171K, GLN38M, GLN39K, GLN42M, GLN43K, GLN45M, GLN6K, GLN6M, GLN90M, GLU123M, GLU213M, GLU46K, GLY101M, GLY104K, GLY106K, GLY128M, GLY129K, GLY129M, GLY139K, GLY158M, GLY162K, GLY41M, GLY42K, GLY44K, GLY49K, GLY57M, GLY61K, GLY96K, GLY99M, HIS164K, HIS91M, ILE117M, ILE210K, ILE48K, ILE48M, ILE51K, LEU124K, LEU125M, LEU136M, LEU138K, LEU141K, LEU160M, LEU170K, LEU174K, LEU177K, LEU179M, LEU181M, LEU37M, LEU45K, LEU46M, LEU47M, LEU54M, LEU92M, LYS103M, LYS143K, LYS169M, LYS207M, LYS208K, LYS209K, LYS38K, LYS58K, LYS62K, MET175M, MET89M, PHE100K, PHE118M, PHE135M, PHE139M, PHE166K, PHE209M, PHE36M, PHE63K, PHE91K, PHE98M, PRO119M, PRO120K, PRO120M, PRO123K, PRO126K, PRO167K, PRO212K, PRO44M, PRO95M, SER116M, SER121M, SER122M, SER127M, SER131M, SER135K, SER161K, SER162M, SER168M, SER172K, SER174M, SER176M, SER177M, SER178K, SER179K, SER180K, SER208M, SER43M, SER56M, THR114M, THR126M, THR132K, THR137K, THR164M, THR165K, THR172M, THR176K, THR178M, THR180M, THR182K, THR97M, TRP103K, TRP154K, TRP163M, TRP188K, TRP33K, TRP36K, TRP47K, TYR100K, TYR102K, TYR122K, TYR173M, TYR186M, TYR32M, TYR34M, TYR49M, TYR59K, TYR87M, TYR94M, TYR97K, TYR99K, VAL115M, VAL121K, VAL127K, VAL132M, VAL133M, VAL136K, VAL142K, VAL159M, VAL163K, VAL169K, VAL181K, VAL206K, VAL211K, VAL37K, VAL3M, VAL58M, VAL85M, VAL89K, VAL96M
• C-D: ALA106D, ALA126D, ALA130C, ALA169D, ALA93D, ARG214D, ARG40D, ARG50C, ARG94D, ARG97D, ASN137C, ASN138C, ASN157C, ASN161C, ASN210C, ASN212C, ASN53C, ASN59D, ASN60D, ASP102D, ASP131D, ASP165C, ASP167C, ASP170C, ASP1C, ASP215D, ASP94C, CYS129D, CYS134C, CYS141D, CYS214C, CYS216D, CYS88C, CYS92D, GLN124C, GLN166C, GLN172D, GLN38C, GLN39D, GLN42C, GLN43D, GLN61D, GLN6D, GLN89C, GLN90C, GLU123C, GLU213C, GLU46D, GLU55C, GLU58D, GLY100C, GLY101C, GLY105D, GLY107D, GLY128C, GLY129C, GLY140D, GLY158C, GLY163D, GLY41C, GLY42D, GLY44D, GLY49D, GLY99C, HIS165D, HIS34C, HIS35D, HIS92C, ILE117C, ILE211D, ILE46C, ILE48C, ILE48D, LEU125C, LEU125D, LEU136C, LEU139D, LEU142D, LEU160C, LEU171D, LEU175D, LEU178D, LEU179C, LEU27C, LEU45D, LEU47C, LEU54C, LEU98D, LYS144D, LYS207C, LYS209D, LYS210D, LYS38D, LYS39C, LYS45C, LYS62D, MET175C, MET33C, PHE101D, PHE118C, PHE135C, PHE139C, PHE167D, PHE209C, PHE30C, PHE32C, PHE98C, PRO119C, PRO120C, PRO121D, PRO124D, PRO127D, PRO168D, PRO40C, PRO43C, PRO44C, PRO95C, SER116C, SER121C, SER122C, SER127C, SER131C, SER136D, SER162C, SER173D, SER174C, SER176C, SER177C, SER179D, SER180D, SER181D, SER208C, SER56C, SER95D, THR114C, THR126C, THR138D, THR164C, THR166D, THR172C, THR177D, THR178C, THR180C, THR183D, THR31C, THR85C, THR91C, THR97C, TRP104D, TRP155D, TRP163C, TRP189D, TRP33D, TRP35C, TRP36D, TRP47D, TYR123D, TYR173C, TYR176D, TYR36C, TYR49C, TYR50D, TYR56D, TYR87C, TYR91D, TYR96C, TYR99D, VAL103D, VAL115C, VAL122D, VAL128D, VAL132C, VAL133C, VAL137D, VAL143D, VAL159C, VAL164D, VAL170D, VAL182D, VAL212D, VAL37D, VAL89D