3OHX

molecular basis for complement recognition and inhibition determined by crystallographic studies of the staphylococcal complement inhibitor (scin) bound to c3c and c3b

• Total interactions analyzed: 28
• Total true interactions: 18
• Strongest Interaction:
  • Chains: E-D
  • Int. Res.: 222
  • Norm. En. per Res.: -5.7961
• Hub Node: A(5)

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
A-B	-334.106	-112.3578	-827.58	-1274.0438	222	75	34	41002	8	67	53
A-C	-2.1372	-37.6423	-162.693	-202.4725	73	9	1	6895	2	17	19
A-E	0.0	0.0	-4.9351	-4.9351	11	1	0	252	0	2	2
A-M	0.0	0.0	-23.3681	-23.3681	20	0	0	1237	0	2	3
A-D	0.0	-30.1414	-190.294	-220.4354	162	19	3	11571	0	44	33
B-C	-38.7449	-47.8504	517.18	430.5847	116	20	4	10807	3	38	23
B-M	-23.5755	-46.42	-154.96	-224.9555	67	12	2	6104	5	31	19
B-P	-40.2816	-1.5308	-144.197	-186.0094	54	17	1	5848	2	23	27
B-D	0.0	0.0	-4.8326	-4.8326	11	1	0	251	0	2	2
C-P	-8.1784	-2.6357	-70.284	-81.0982	30	17	4	3160	0	3	7
E-M	-40.4469	-1.6404	-142.059	-184.1463	53	22	1	5823	2	23	27
E-P	-26.49	-46.3414	-155.187	-228.0184	67	9	2	6081	5	31	19
E-F	-33.9011	-58.6201	13.3404	-79.1808	121	32	4	10953	5	39	25
E-D	-324.0058	-112.767	-849.969	-1286.7418	222	73	34	40825	8	67	53
M-P	0.0	0.0	-1.6377	-1.6377	12	0	0	305	0	8	8
M-F	0.0	-3.3568	-31.9004	-35.2572	32	23	4	2816	0	4	5
P-D	0.0	0.0	-24.1552	-24.1552	20	0	0	1281	0	2	3
F-D	-8.8415	-37.7822	-144.302	-190.9257	70	22	2	6603	2	15	18

Interface residues

• A-B: ALA569A, ALA575A, ALA784B, ALA796B, ALA827B, ARG126A, ARG236A, ARG551A, ARG570A, ARG742B, ARG812B, ARG826B, ARG833B, ASN131A, ASN752B, ASN770B, ASN831B, ASP113A, ASP315A, ASP502A, ASP566A, ASP577A, ASP755B, ASP775B, ASP789B, ASP797B, ASP806B, ASP810B, ASP901B, CYS537A, CYS794B, GLN111A, GLN163A, GLN547A, GLN552A, GLN557A, GLN558A, GLN591A, GLN805B, GLN834B, GLU175A, GLU204A, GLU211A, GLU244A, GLU564A, GLU744B, GLU747B, GLU754B, GLU758B, GLU781B, GLU800B, GLY120A, GLY165A, GLY240A, GLY313A, GLY539A, GLY546A, GLY556A, GLY565A, GLY568A, GLY579A, GLY763B, GLY792B, HIS311A, HIS567A, ILE110A, ILE116A, ILE127A, ILE504A, ILE563A, ILE594A, ILE764B, ILE771B, ILE777B, ILE782B, ILE793B, LEU108A, LEU124A, LEU134A, LEU135A, LEU164A, LEU167A, LEU169A, LEU207A, LEU238A, LEU310A, LEU541A, LEU561A, LEU573A, LEU583A, LEU589A, LEU750B, LEU756B, LEU768B, LEU773B, LEU783B, LEU811B, LEU813B, LEU829B, LEU872B, LEU885B, LEU907B, LYS114A, LYS133A, LYS203A, LYS241A, LYS242A, LYS475A, LYS544A, LYS562A, LYS578A, LYS588A, LYS593A, LYS757B, LYS761B, LYS767B, LYS774B, LYS790B, LYS791B, LYS869B, LYS905B, LYS908B, MET179A, MET316A, MET559A, MET769B, MET787B, MET804B, PHE109A, PHE128A, PHE210A, PHE237A, PHE581A, PHE745B, PHE772B, PHE799B, PHE807B, PHE808B, PRO119A, PRO136A, PRO168A, PRO208A, PRO553A, PRO555A, PRO746B, PRO759B, PRO760B, PRO798B, PRO814B, PRO875B, SER121A, SER160A, SER170A, SER209A, SER312A, SER314A, SER536A, SER540A, SER545A, SER592A, SER743B, SER748B, SER765B, SER776B, SER786B, SER788B, SER816B, SER870B, SER871B, SER873B, SER906B, THR112A, THR115A, THR118A, THR122A, THR129A, THR500A, THR501A, THR560A, THR590A, THR766B, THR778B, THR779B, THR802B, TRP595A, TRP749B, TRP751B, TRP780B, TYR107A, TYR117A, TYR125A, TYR205A, TYR239A, TYR815B, TYR830B, TYR832B, VAL123A, VAL130A, VAL137A, VAL166A, VAL202A, VAL206A, VAL243A, VAL317A, VAL538A, VAL542A, VAL543A, VAL554A, VAL571A, VAL572A, VAL574A, VAL576A, VAL580A, VAL598A, VAL753B, VAL785B, VAL795B, VAL801B, VAL803B, VAL828B, VAL874B, VAL910B
• A-C: ALA1400C, ALA1459C, ALA247A, ALA306A, ARG1405C, ARG268A, ASN1462C, ASP1382C, ASP1404C, ASP1427C, ASP273A, ASP315A, GLN318A, GLU1411C, GLU1464C, GLU204A, GLU244A, GLU264A, GLU272A, GLY1402C, GLY245A, GLY313A, HIS311A, ILE1380C, ILE1383C, ILE1407C, ILE1423C, ILE1424C, ILE250A, ILE269A, ILE271A, ILE309A, LEU1381C, LEU1422C, LEU1426C, LEU1463C, LEU266A, LEU310A, LYS1409C, LYS1414C, LYS1428C, LYS1456C, LYS203A, LYS267A, MET1378C, MET316A, PHE248A, PHE251A, PRO263A, PRO270A, SER1379C, SER1384C, SER1408C, SER261A, SER265A, SER305A, SER312A, SER314A, THR1377C, THR1421C, THR246A, THR307A, TYR1406C, TYR1410C, TYR1425C, TYR1458C, TYR1460C, TYR1461C, TYR205A, VAL1403C, VAL206A, VAL249A, VAL308A
• A-E: ARG551A, ARG833E, ASN762E, ASN835E, GLN834E, GLU408A, GLY763E, LYS406A, LYS761E, LYS869E, TYR832E
• A-M: ALA80M, ARG42M, ARG551A, ASN37M, ASP550A, GLN557A, GLN558A, GLU76M, GLU79M, GLY556A, LEU36M, LEU81M, LYS72M, PRO555A, SER83M, THR38M, THR43M, TYR39M, TYR40M, VAL554A
• A-D: ALA385A, ALA385D, ALA460A, ALA460D, ARG364A, ARG364D, ARG440A, ARG440D, ARG444A, ARG444D, ARG456A, ARG456D, ARG459A, ARG459D, ARG466A, ARG466D, ARG483A, ARG483D, ARG486A, ARG486D, ASN390A, ASN390D, ASN450A, ASN450D, ASN452A, ASN452D, ASP349A, ASP349D, ASP458A, ASP458D, ASP491A, ASP491D, GLN376A, GLN376D, GLN380A, GLN380D, GLN484A, GLN484D, GLN490A, GLN490D, GLU372A, GLU372D, GLU442A, GLU442D, GLU447A, GLU447D, GLU462A, GLU462D, GLU487A, GLU487D, GLU549A, GLU549D, GLY345A, GLY345D, GLY446A, GLY446D, GLY489A, GLY489D, HIS392A, HIS392D, HIS435A, HIS435D, HIS461A, HIS461D, ILE389A, ILE389D, ILE499A, ILE499D, LEU350A, LEU350D, LEU378A, LEU378D, LEU387A, LEU387D, LEU439A, LEU439D, LEU443A, LEU443D, LEU449A, LEU449D, LEU454A, LEU454D, LEU455A, LEU455D, LEU492A, LEU492D, LEU495A, LEU495D, LEU497A, LEU497D, LYS241A, LYS241D, LYS242A, LYS242D, LYS386A, LYS386D, LYS480A, LYS480D, MET346A, MET346D, MET351A, MET351D, MET457A, MET457D, PHE348A, PHE348D, PHE453A, PHE453D, PRO344A, PRO344D, PRO347A, PRO347D, PRO393A, PRO393D, PRO445A, PRO445D, PRO488A, PRO488D, PRO496A, PRO496D, SER377A, SER377D, SER388A, SER388D, SER437A, SER437D, SER498A, SER498D, SER548A, SER548D, THR374A, THR374D, THR379A, THR379D, THR391A, THR391D, THR441A, THR441D, THR448A, THR448D, THR500A, THR500D, THR501A, THR501D, TYR363A, TYR363D, TYR470A, TYR470D, VAL367A, VAL367D, VAL375A, VAL375D, VAL438A, VAL438D, VAL451A, VAL451D, VAL485A, VAL485D, VAL493A, VAL493D, VAL494A, VAL494D
• B-C: ALA1415C, ALA1454C, ALA1492C, ALA827B, ALA849B, ALA854B, ARG1419C, ARG1469C, ARG1485C, ARG1490C, ARG819B, ARG826B, ARG858B, ARG859B, ASN1420C, ASN1481C, ASN1495C, ASN820B, ASN847B, ASP1382C, ASP1418C, ASP1477C, ASP1486C, ASP1603C, CYS1336C, CYS1484C, CYS1489C, CYS1491C, CYS1496C, CYS851B, GLN1451C, GLN822B, GLN861B, GLN862B, GLU1448C, GLU1487C, GLU1493C, GLU1494C, GLU1516C, GLU821B, GLU824B, GLU837B, GLU912B, GLY1388C, GLY1453C, GLY1478C, HIS1472C, HIS846B, HIS860B, ILE1383C, ILE1423C, ILE1450C, ILE825B, ILE866B, ILE878B, LEU1422C, LEU1449C, LEU1463C, LEU1480C, LEU1483C, LEU1488C, LEU829B, LEU844B, LEU853B, LEU872B, LEU881B, LYS1414C, LYS1456C, LYS1475C, LYS1479C, LYS1482C, LYS1567C, LYS1602C, LYS857B, LYS869B, LYS882B, MET1385C, MET1386C, PHE1445C, PHE1470C, PHE850B, PRO1452C, PRO814B, PRO848B, PRO867B, PRO875B, PRO880B, PRO911B, SER1384C, SER1417C, SER852B, SER870B, SER871B, SER873B, THR1387C, THR1421C, THR1468C, THR855B, THR856B, THR863B, THR865B, THR883B, TYR1410C, TYR1444C, TYR1458C, TYR1471C, TYR876B, VAL1447C, VAL1455C, VAL823B, VAL828B, VAL842B, VAL864B, VAL874B, VAL877B, VAL879B
• B-M: ALA51M, ALA54M, ALA66M, ALA735B, ALA80M, ALA893B, ARG42M, ARG742B, ARG833B, ARG841B, ARG904B, ASN37M, ASN738B, ASN770B, ASP730B, ASP732B, ASP775B, ASP901B, GLN49M, GLN69M, GLN805B, GLN836B, GLU30M, GLU65M, GLU731B, GLU736B, GLU737B, GLU744B, GLU79M, GLY48M, GLY902B, HIS896B, HIS897B, ILE44M, ILE46M, ILE733B, ILE734B, ILE739B, ILE771B, ILE899B, LEU26M, LEU36M, LEU729B, LEU773B, LYS41M, LYS45M, LYS50M, LYS56M, LYS61M, LYS62M, LYS774B, MET52M, PHE745B, PHE772B, PHE898B, SER47M, SER57M, SER741B, SER743B, SER83M, SER900B, THR38M, THR43M, TYR39M, TYR40M, TYR53M, VAL740B
• B-P: ALA66P, ARG833B, ARG841B, ASN12P, ASN831B, ASN835B, ASN8P, ASP59P, ASP732B, GLN11P, GLN69P, GLN71P, GLN834B, GLN836B, GLN861B, GLN862B, GLU13P, GLU18P, GLU65P, GLU731B, GLU837B, GLU9P, HIS896B, HIS897B, ILE866B, ILE899B, LEU15P, LEU838B, LEU872B, LYS14P, LYS50P, LYS58P, LYS61P, LYS62P, LYS67P, LYS72P, LYS839B, LYS869B, MET63P, PHE60P, PHE898B, PRO867B, PRO868B, SER64P, SER7P, THR6P, THR863B, THR865B, TYR10P, TYR68P, TYR895B, VAL840B, VAL864B, VAL894B
• B-D: ARG551D, ARG833B, ASN762B, ASN835B, GLN834B, GLU408D, GLY763B, LYS406D, LYS761B, LYS869B, TYR832B
• C-P: ALA1358C, ALA1390C, ALA1415C, ASN1360C, ASN1446C, ASN8P, ASP1418C, GLN11P, GLN1443C, GLU18P, GLU9P, GLY1388C, HIS1442C, LEU4P, LYS1359C, LYS1414C, LYS14P, PHE1389C, PHE1416C, PHE1445C, PRO5P, SER1417C, SER3P, SER7P, THR1361C, THR2P, THR6P, TYR10P, TYR1444C, VAL1447C
• E-M: ALA66M, ARG833E, ARG841E, ASN12M, ASN831E, ASN835E, ASN8M, ASP59M, ASP732E, GLN11M, GLN69M, GLN71M, GLN834E, GLN836E, GLN861E, GLN862E, GLU13M, GLU18M, GLU65M, GLU731E, GLU837E, GLU9M, HIS896E, HIS897E, ILE866E, ILE899E, LEU15M, LEU838E, LEU872E, LYS14M, LYS50M, LYS58M, LYS61M, LYS62M, LYS67M, LYS72M, LYS839E, MET63M, PHE60M, PHE898E, PRO867E, PRO868E, SER64M, SER7M, THR6M, THR863E, THR865E, TYR10M, TYR68M, TYR895E, VAL840E, VAL864E, VAL894E
• E-P: ALA51P, ALA54P, ALA66P, ALA735E, ALA80P, ALA893E, ARG42P, ARG742E, ARG833E, ARG841E, ARG904E, ASN37P, ASN738E, ASN770E, ASP730E, ASP732E, ASP775E, ASP901E, GLN49P, GLN69P, GLN805E, GLN836E, GLU30P, GLU65P, GLU731E, GLU736E, GLU737E, GLU744E, GLU79P, GLY48P, GLY902E, HIS896E, HIS897E, ILE44P, ILE46P, ILE733E, ILE734E, ILE739E, ILE771E, ILE899E, LEU26P, LEU36P, LEU729E, LEU773E, LYS41P, LYS45P, LYS50P, LYS56P, LYS61P, LYS62P, LYS774E, MET52P, PHE745E, PHE772E, PHE898E, SER47P, SER57P, SER741E, SER743E, SER83P, SER900E, THR38P, THR43P, TYR39P, TYR40P, TYR53P, VAL740E
• E-F: ALA1415F, ALA1454F, ALA1492F, ALA827E, ALA849E, ALA854E, ARG1419F, ARG1469F, ARG1485F, ARG1490F, ARG819E, ARG826E, ARG858E, ARG859E, ASN1420F, ASN1481F, ASN1495F, ASN820E, ASN847E, ASP1382F, ASP1418F, ASP1477F, ASP1486F, ASP1603F, CYS1336F, CYS1484F, CYS1489F, CYS1491F, CYS1496F, CYS851E, GLN1451F, GLN822E, GLN861E, GLN862E, GLU1411F, GLU1448F, GLU1464F, GLU1487F, GLU1493F, GLU1494F, GLU821E, GLU824E, GLU837E, GLU912E, GLY1388F, GLY1453F, GLY1478F, HIS1472F, HIS846E, HIS860E, ILE1380F, ILE1383F, ILE1423F, ILE1450F, ILE1498F, ILE825E, ILE866E, ILE878E, LEU1422F, LEU1449F, LEU1463F, LEU1480F, LEU1483F, LEU1488F, LEU844E, LEU853E, LEU872E, LEU881E, LYS1414F, LYS1456F, LYS1475F, LYS1479F, LYS1482F, LYS1513F, LYS1602F, LYS857E, LYS869E, LYS882E, MET1385F, MET1386F, PHE1445F, PHE1470F, PHE1497F, PHE850E, PRO1452F, PRO814E, PRO848E, PRO867E, PRO868E, PRO875E, PRO880E, PRO911E, SER1384F, SER1417F, SER852E, SER870E, SER871E, SER873E, THR1387F, THR1421F, THR1468F, THR855E, THR856E, THR863E, THR865E, THR883E, TYR1410F, TYR1444F, TYR1458F, TYR1471F, TYR815E, TYR876E, VAL1447F, VAL1455F, VAL823E, VAL828E, VAL842E, VAL864E, VAL874E, VAL877E, VAL879E
• E-D: ALA569D, ALA575D, ALA784E, ALA796E, ALA827E, ARG126D, ARG236D, ARG551D, ARG570D, ARG742E, ARG812E, ARG826E, ARG833E, ASN131D, ASN752E, ASN770E, ASN831E, ASP113D, ASP315D, ASP502D, ASP566D, ASP577D, ASP755E, ASP775E, ASP789E, ASP797E, ASP806E, ASP810E, ASP901E, CYS537D, CYS794E, GLN111D, GLN163D, GLN547D, GLN552D, GLN557D, GLN558D, GLN591D, GLN805E, GLN834E, GLU175D, GLU204D, GLU211D, GLU244D, GLU564D, GLU744E, GLU747E, GLU754E, GLU758E, GLU781E, GLU800E, GLY120D, GLY165D, GLY240D, GLY313D, GLY539D, GLY546D, GLY556D, GLY565D, GLY568D, GLY579D, GLY763E, GLY792E, HIS311D, HIS567D, ILE110D, ILE116D, ILE127D, ILE504D, ILE563D, ILE594D, ILE764E, ILE771E, ILE777E, ILE782E, ILE793E, LEU108D, LEU124D, LEU134D, LEU135D, LEU164D, LEU167D, LEU169D, LEU207D, LEU238D, LEU310D, LEU541D, LEU561D, LEU573D, LEU583D, LEU589D, LEU750E, LEU756E, LEU768E, LEU773E, LEU783E, LEU811E, LEU813E, LEU829E, LEU872E, LEU885E, LEU907E, LYS114D, LYS133D, LYS203D, LYS241D, LYS242D, LYS475D, LYS544D, LYS562D, LYS578D, LYS588D, LYS593D, LYS757E, LYS761E, LYS767E, LYS774E, LYS790E, LYS791E, LYS869E, LYS905E, LYS908E, MET179D, MET316D, MET559D, MET769E, MET787E, MET804E, PHE109D, PHE128D, PHE210D, PHE237D, PHE581D, PHE745E, PHE772E, PHE799E, PHE807E, PHE808E, PRO119D, PRO136D, PRO168D, PRO208D, PRO553D, PRO555D, PRO746E, PRO759E, PRO760E, PRO798E, PRO814E, PRO875E, SER121D, SER160D, SER170D, SER209D, SER312D, SER314D, SER536D, SER540D, SER545D, SER592D, SER743E, SER748E, SER765E, SER776E, SER786E, SER788E, SER816E, SER870E, SER871E, SER873E, SER906E, THR112D, THR115D, THR118D, THR122D, THR129D, THR500D, THR501D, THR560D, THR590D, THR766E, THR778E, THR779E, THR802E, TRP595D, TRP749E, TRP751E, TRP780E, TYR107D, TYR117D, TYR125D, TYR205D, TYR239D, TYR815E, TYR830E, TYR832E, VAL123D, VAL130D, VAL137D, VAL166D, VAL206D, VAL243D, VAL317D, VAL538D, VAL542D, VAL543D, VAL554D, VAL571D, VAL572D, VAL574D, VAL576D, VAL580D, VAL582D, VAL598D, VAL753E, VAL785E, VAL795E, VAL801E, VAL803E, VAL828E, VAL874E, VAL910E
• M-P: ASP59M, ASP59P, GLU65M, GLU65P, LYS50M, LYS50P, LYS61M, LYS61P, LYS62M, LYS62P, TYR53M, TYR53P
• M-F: ALA1358F, ALA1390F, ALA1415F, ARG1419F, ASN1360F, ASN1446F, ASN8M, ASP1413F, ASP1418F, GLN11M, GLN1443F, GLU18M, GLU9M, GLY1388F, HIS1442F, LEU4M, LYS1359F, LYS1414F, LYS14M, PHE1389F, PHE1416F, PHE1445F, PRO5M, SER1417F, SER3M, SER7M, THR1361F, THR2M, THR6M, TYR10M, TYR1444F, VAL1447F
• P-D: ALA80P, ARG42P, ARG551D, ASN37P, ASP550D, GLN557D, GLN558D, GLU76P, GLU79P, GLY556D, LEU36P, LEU81P, LYS72P, PRO555D, SER83P, THR38P, THR43P, TYR39P, TYR40P, VAL554D
• F-D: ALA1459F, ALA247D, ALA306D, ARG1405F, ARG268D, ASN1462F, ASP1382F, ASP1404F, ASP1427F, ASP273D, ASP315D, GLN318D, GLU1411F, GLU1464F, GLU1465F, GLU204D, GLU244D, GLU264D, GLU272D, GLY245D, GLY313D, HIS311D, ILE1380F, ILE1383F, ILE1407F, ILE1423F, ILE1424F, ILE250D, ILE269D, ILE271D, ILE309D, LEU1381F, LEU1422F, LEU1426F, LEU1463F, LEU266D, LEU310D, LYS1409F, LYS1414F, LYS1428F, LYS1456F, LYS203D, LYS267D, MET1378F, MET316D, PHE248D, PRO263D, PRO270D, SER1379F, SER1408F, SER265D, SER305D, SER312D, SER314D, THR1377F, THR1421F, THR246D, THR307D, TYR1406F, TYR1410F, TYR1425F, TYR1458F, TYR1460F, TYR1461F, TYR205D, VAL1403F, VAL206D, VAL249D, VAL308D, VAL317D