3L95

crystal structure of the human notch1 negative regulatory region (nrr) bound to the fab fragment of an antagonist antibody

• Total interactions analyzed: 15
• Total true interactions: 8
• Strongest Interaction:
  • Chains: X-Y
  • Int. Res.: 49
  • Norm. En. per Res.: -3.4446
• Hub Node: A(3)

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	-11.1076	-8.4928	-450.829	-470.4294	196	11	15	18480	2	19	19
A-X	-6.7425	0.0	-86.7441	-93.4866	60	0	2	3264	0	5	3
A-L	0.0	4.0076	-34.9086	-30.901	34	1	0	1947	0	7	8
B-X	-36.6393	-25.2985	-160.094	-222.0318	71	9	3	6113	0	9	9
X-Y	-4.908	9.0333	-172.913	-168.7876	49	2	4	5072	0	20	19
L-H	-18.1884	-2.2777	-462.281	-482.7471	197	14	15	18885	1	15	18
L-Y	0.0	0.0	-97.2119	-97.2119	62	5	3	3570	0	5	4
H-Y	-18.1185	-22.5478	-154.004	-194.6704	67	10	3	6037	0	9	9

Interface residues

• A-B: ALA125B, ALA130A, ALA136B, ALA137B, ALA168B, ALA32A, ALA34A, ALA43A, ALA51A, ALA60B, ALA93B, ARG142A, ARG38B, ARG50B, ARG94B, ARG99B, ASN137A, ASN138A, ASN158A, ASN210A, ASP101B, ASP122A, ASP144B, ASP167A, ASP170A, ASP1A, ASP1A5, ASP61B, CB9.5036950.43328, CYS134A, CYS140B, CYS88A, CYS92B, GLN100A, GLN105B, GLN124A, GLN160A, GLN171B, GLN37A, GLN38A, GLN39B, GLN58B, GLN6A, GLN89A, GLN90A, GLU123A, GLU161A, GLU165A, GLU46B, GLU6B, GLY101A, GLY104B, GLY106B, GLY128A, GLY133B, GLY139B, GLY157A, GLY162B, GLY41A, GLY42B, GLY44B, GLY95B, GLY97B, GLY99A, HIS164B, HIS35B, ILE117A, ILE48A, LEU124B, LEU125A, LEU135A, LEU136A, LEU138B, LEU141B, LEU170B, LEU175A, LEU175B, LEU178B, LEU179A, LEU181A, LEU45B, LEU46A, LEU47A, LEU4B, LYS126A, LYS129B, LYS143B, LYS169A, LYS207A, LYS209B, LYS210B, LYS214B, LYS39A, LYS42A, LYS43B, LYS45A, LYS64B, MET100B, PHE116A, PHE118A, PHE122B, PHE139A, PHE166B, PHE209A, PHE53A, PHE91A, PHE98A, PHE98B, PRO113A, PRO119A, PRO120A, PRO123B, PRO126B, PRO167B, PRO40A, PRO44A, PRO95A, SER114A, SER120B, SER121A, SER127A, SER127B, SER128B, SER130B, SER131A, SER132B, SER159A, SER161B, SER162A, SER168A, SER172B, SER173B, SER174A, SER176A, SER177A, SER177B, SER179B, SER180B, SER208A, SER50A, SER56A, SER96A, SER96B, THR129A, THR131B, THR135B, THR160B, THR164A, THR165B, THR172A, THR178A, THR180A, THR183B, THR206A, THR31A, THR85A, THR93A, THR94A, THR97A, TRP100B, TRP103B, TRP33B, TRP35A, TRP36B, TRP47B, TYR102B, TYR173A, TYR176B, TYR192A, TYR36A, TYR49A, TYR55A, TYR59B, TYR86A, TYR87A, TYR91B, TYR92A, VAL100B, VAL115A, VAL121B, VAL132A, VAL133A, VAL142B, VAL163A, VAL163B, VAL169B, VAL181B, VAL182B, VAL184B, VAL207B, VAL211B, VAL2B, VAL33A, VAL37B, VAL48B, VAL89B
• A-X: ALA32A, ALA34A, ALA51A, ARG1599X, ASN1469X, ASN1714X, ASP1458X, ASP1479X, ASP1534X, ASP28A, CYS1455X, CYS1464X, CYS1468X, CYS1480X, GLN1467X, GLN1528X, GLN1535X, GLN27A, GLN90A, GLU1454X, GLU1596X, GLY1711X, GLY57A, GLY66A, GLY68A, HIS1592X, ILE1715X, ILE1719X, ILE48A, LEU1452X, LEU1466X, LEU1710X, LEU1713X, LEU46A, LEU54A, LYS1462X, LYS1538X, LYS1718X, PHE53A, PHE91A, PRO1531X, PRO1716X, PRO95A, SER1465X, SER1712X, SER30A, SER50A, SER52A, SER56A, SER67A, THR31A, THR93A, THR94A, TYR1717X, TYR36A, TYR49A, TYR55A, TYR92A, VAL1463X, VAL29A
• A-L: ALA144L, ALA153A, ASN152A, ASP151A, GLN147A, GLN147L, GLN155A, GLN199L, GLU143L, GLU195A, GLU195L, GLY157L, HIS189A, HIS198L, LEU154A, LEU154L, LEU201L, LYS145L, LYS149A, LYS149L, LYS188A, PRO204A, PRO204L, SER156A, SER156L, SER202L, SER203A, SER203L, THR197L, THR206A, TRP148A, VAL146L, VAL150A, VAL196L
• B-X: ALA1449X, ALA1706X, ALA1708X, ARG50B, ARG55B, ARG94B, ARG99B, ASN1469X, ASN1470X, ASN52B, ASN55B, ASN57B, ASP101B, ASP1479X, ASP1503X, ASP1507X, ASP1518X, ASP1521X, CYS1464X, CYS1468X, CYS1480X, CYS1497X, CYS1506X, CYS1510X, GLN1467X, GLN1496X, GLN1509X, GLN58B, GLY1447X, GLY1504X, GLY1519X, GLY1705X, GLY1711X, GLY26B, GLY95B, GLY97B, HIS1471X, HIS1505X, LEU1466X, LEU1482X, LEU1707X, LEU1710X, LEU1713X, LYS1499X, MET100B, PHE1501X, PHE27B, PHE29B, PHE98B, PRO53B, PRO54B, SER1448X, SER1465X, SER1481X, SER1502X, SER1709X, SER1712X, SER30B, SER31B, SER56B, SER96B, THR28B, TRP100B, TRP1475X, TRP1488X, TRP1498X, TRP33B, TYR102B, TYR1500X, TYR32B, VAL100B
• X-Y: ASN1530X, ASN1530Y, ASN1551X, ASN1551Y, ASP1534X, ASP1534Y, ASP1539X, ASP1539Y, ASP1543X, ASP1543Y, ASP1547X, ASP1547Y, ASP1558X, ASP1558Y, CYS1529X, CYS1529Y, CYS1537X, CYS1537Y, CYS1546X, CYS1546Y, CYS1550X, CYS1550Y, CYS1555X, CYS1555Y, CYS1562X, CYS1562Y, GLN1535X, GLN1535Y, GLN1548X, GLN1548Y, GLY1544X, GLY1544Y, GLY1549X, GLY1549Y, HIS1540X, HIS1540Y, HIS1545X, HIS1545Y, LEU1532X, LEU1532Y, LYS1538X, LYS1538Y, PRO1531X, PRO1531Y, SER1552X, TYR1533X, TYR1533Y, TYR1536X, TYR1536Y
• L-H: ALA125H, ALA130L, ALA136H, ALA137H, ALA168H, ALA193L, ALA32L, ALA34L, ALA40H, ALA43L, ALA51L, ALA60H, ALA93H, ARG142L, ARG38H, ARG50H, ARG94H, ARG99H, ASN137L, ASN138L, ASN158L, ASN210L, ASP101H, ASP122L, ASP144H, ASP167L, ASP170L, ASP1L, ASP61H, CYS134L, CYS140H, CYS88L, CYS92H, GLN100L, GLN105H, GLN124L, GLN160L, GLN166L, GLN171H, GLN37L, GLN38L, GLN39H, GLN58H, GLN6L, GLN89L, GLN90L, GLU123L, GLU161L, GLU165L, GLU46H, GLU6H, GLY101L, GLY104H, GLY106H, GLY128L, GLY133H, GLY139H, GLY157L, GLY162H, GLY174H, GLY41L, GLY42H, GLY44H, GLY95H, GLY97H, GLY99L, HIS164H, HIS35H, ILE117L, ILE48L, LEU124H, LEU125L, LEU135L, LEU136L, LEU138H, LEU141H, LEU170H, LEU175H, LEU175L, LEU178H, LEU179L, LEU181L, LEU45H, LEU46L, LEU47L, LYS126L, LYS129H, LYS143H, LYS169L, LYS207L, LYS209H, LYS210H, LYS39L, LYS42L, LYS43H, LYS45L, LYS64H, MET100H, PHE116L, PHE118L, PHE122H, PHE139L, PHE166H, PHE209L, PHE53L, PHE91L, PHE98H, PHE98L, PRO113L, PRO119L, PRO120L, PRO123H, PRO126H, PRO167H, PRO213H, PRO40L, PRO44L, PRO95L, SER114L, SER120H, SER121L, SER127H, SER127L, SER128H, SER130H, SER131L, SER132H, SER159L, SER161H, SER162L, SER168L, SER172H, SER173H, SER174L, SER176L, SER177H, SER177L, SER179H, SER180H, SER208L, SER50L, SER56L, SER96H, SER96L, THR129L, THR131H, THR135H, THR160H, THR164L, THR165H, THR172L, THR178L, THR180L, THR183H, THR206L, THR31L, THR85L, THR93L, THR94L, THR97L, TRP100H, TRP103H, TRP33H, TRP35L, TRP36H, TRP47H, TYR102H, TYR173L, TYR176H, TYR36L, TYR49L, TYR55L, TYR59H, TYR86L, TYR87L, TYR91H, TYR92L, VAL100H, VAL115L, VAL121H, VAL132L, VAL133L, VAL163H, VAL163L, VAL169H, VAL181H, VAL182H, VAL184H, VAL191L, VAL205L, VAL207H, VAL211H, VAL2H, VAL33L, VAL37H, VAL48H, VAL89H
• L-Y: ALA1708Y, ALA32L, ALA34L, ALA51L, ARG1599Y, ARG1673Y, ASN1461Y, ASN1469Y, ASN1714Y, ASP1476Y, ASP1479Y, ASP1503Y, ASP28L, CYS1464Y, CYS1468Y, CYS1480Y, GLN1467Y, GLN27L, GLU1596Y, GLU1720Y, GLY1504Y, GLY1711Y, GLY57L, GLY66L, GLY68L, ILE1715Y, ILE1719Y, ILE48L, LEU1466Y, LEU1580Y, LEU1710Y, LEU1713Y, LEU46L, LEU47L, LEU54L, LYS1462Y, LYS1538Y, LYS1718Y, PHE53L, PHE71L, PHE91L, PRO1716Y, PRO95L, SER1465Y, SER1502Y, SER1712Y, SER30L, SER50L, SER52L, SER56L, SER67L, THR31L, THR93L, THR94L, TYR1717Y, TYR36L, TYR49L, TYR55L, TYR92L, VAL1463Y, VAL29L, VAL58L
• H-Y: ALA1472Y, ALA1706Y, ALA1708Y, ARG50H, ARG55H, ARG94H, ARG99H, ASN1469Y, ASN1470Y, ASN52H, ASN55H, ASN57H, ASP101H, ASP1479Y, ASP1503Y, ASP1507Y, ASP1518Y, ASP1521Y, CYS1464Y, CYS1468Y, CYS1480Y, CYS1497Y, CYS1506Y, GLN1467Y, GLN1496Y, GLN1509Y, GLN58H, GLY1504Y, GLY1519Y, GLY1705Y, GLY1711Y, GLY95H, GLY97H, HIS1471Y, HIS1505Y, ILE51H, LEU1466Y, LEU1482Y, LEU1707Y, LEU1710Y, LEU1713Y, LYS1499Y, MET100H, PHE1501Y, PHE29H, PHE98H, PRO53H, PRO54H, SER1465Y, SER1481Y, SER1502Y, SER1709Y, SER1712Y, SER30H, SER31H, SER56H, SER96H, THR28H, TRP100H, TRP1475Y, TRP1488Y, TRP1498Y, TRP33H, TYR102H, TYR1500Y, TYR32H, VAL100H