3RJL

crystal structure of 1-pyrroline-5-carboxylate dehydrogenase from bacillus licheniformis (target nysgrc-000337)

• Total interactions analyzed: 28
• Total true interactions: 16
• Strongest Interaction:
  • Chains: B-E
  • Int. Res.: 47
  • Norm. En. per Res.: -2.8921
• Hub Node: B(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
A-B	-16.9735	39.4175	-100.786	-78.342	82	1	0	4556	10	59	62
A-D	-13.4587	-38.0364	-62.5944	-114.0895	70	1	0	3396	2	52	39
A-H	0.0	4.3457	-16.8611	-12.5154	39	0	0	1110	0	22	20
B-C	-24.9276	-24.6608	-77.1496	-126.738	69	4	0	3841	4	54	44
B-E	-34.1385	-10.637	-91.1519	-135.9275	47	5	1	3608	6	32	49
B-G	0.0	-10.9157	-9.4599	-20.3756	25	0	0	730	0	14	11
B-H	-4.3877	35.8484	-24.8157	6.645	27	2	0	1219	0	23	21
C-D	-8.3688	27.3638	-44.8337	-25.8387	43	2	0	2109	7	41	43
C-E	0.0	-7.622	-9.1141	-16.736	25	0	0	761	0	14	11
D-E	-2.7731	24.0238	-29.03	-7.7793	28	1	0	1245	0	23	20
D-F	0.0	-2.0226	-21.8967	-23.9193	38	0	1	1337	1	24	21
D-H	-19.3855	-18.0851	-68.5501	-106.0207	42	4	1	3169	3	32	45
E-F	-44.86	29.7597	-101.776	-116.8763	78	7	0	4522	11	61	62
E-G	-16.1425	-34.8112	-75.7286	-126.6823	67	4	0	3833	3	54	43
F-H	-16.1456	-57.7765	-69.5418	-143.4639	68	2	0	3508	4	54	41
G-H	-4.4863	71.5814	-40.9993	26.0958	47	1	0	1643	1	42	43

Interface residues

• A-B: ALA356A, ALA356B, ALA59A, ALA59B, ARG19A, ARG19B, ARG340A, ARG340B, ASN30A, ASN30B, ASN31A, ASN57A, ASN60A, ASN60B, ASP354A, ASP354B, ASP357A, ASP357B, GLN307A, GLN307B, GLU16A, GLU16B, GLU17A, GLU17B, GLU23A, GLU23B, GLU27A, GLU27B, GLU303A, GLU303B, GLU336A, GLU336B, GLU343A, GLU343B, GLU346A, GLU346B, GLU352A, GLU352B, GLU63A, GLY14A, GLY14B, GLY351A, GLY351B, ILE15A, ILE15B, ILE302A, ILE302B, ILE342A, ILE342B, ILE344A, ILE344B, LEU26A, LEU26B, LYS122A, LYS122B, LYS20A, LYS20B, LYS339A, LYS339B, LYS348A, LYS348B, LYS349A, LYS349B, LYS395A, LYS395B, PHE13A, PHE398A, PHE398B, PRO353A, PRO353B, SER347A, SER347B, SER355A, SER355B, TRP128A, TRP128B, TYR359B, VAL337B, VAL350A, VAL350B, VAL358A, VAL358B
• A-D: ALA100D, ALA105D, ALA107D, ALA99D, ARG104A, ARG104D, ARG111A, ARG111D, ARG46A, ARG46D, ARG98D, ASN31A, ASN31D, ASP43A, ASP94D, GLN36A, GLU115D, GLU220A, GLU220D, GLU223A, GLU223D, GLU224A, GLU224D, GLU27A, GLU32A, GLU32D, GLU45A, GLU96D, GLU97A, GLU97D, GLY226A, GLY226D, GLY230A, GLY44A, ILE150D, LEU222A, LEU222D, LEU227A, LEU227D, LYS108A, LYS108D, LYS112A, LYS112D, LYS217A, LYS229A, LYS229D, LYS24A, LYS24D, LYS85A, PHE103D, PRO228A, PRO228D, PRO95D, SER225A, SER225D, THR28A, THR28D, THR89A, THR89D, THR93D, TRP33A, TRP90D, TYR38A, VAL101D, VAL106D, VAL219A, VAL221A, VAL221D, VAL231A, VAL41A
• A-H: ALA107A, ALA240H, ARG110A, ARG111A, ARG147A, ARG266H, ARG270H, ASN12A, ASN51H, ASP244H, ASP393H, ASP74H, GLN366H, GLN73H, GLU16A, GLU17A, GLU241H, GLU50H, GLU62H, GLU96A, GLY239H, ILE150A, ILE15A, ILE56H, LYS154A, LYS61H, LYS6A, LYS70H, PHE103A, PRO276H, PRO4A, SER238H, THR72H, TYR245H, TYR5A, VAL106A, VAL242H, VAL54H, VAL64H
• B-C: ALA100B, ALA105B, ALA107B, ALA99B, ARG104B, ARG104C, ARG110B, ARG111B, ARG111C, ARG46B, ARG46C, ARG98B, ASN31C, ASP43C, ASP94B, GLN36C, GLU115B, GLU220B, GLU220C, GLU223B, GLU223C, GLU224B, GLU224C, GLU27C, GLU32B, GLU32C, GLU45C, GLU48C, GLU96B, GLU97B, GLY226B, GLY226C, GLY230C, GLY44C, ILE150B, ILE42C, LEU222B, LEU222C, LEU227B, LEU227C, LYS108B, LYS108C, LYS112B, LYS112C, LYS217C, LYS229B, LYS229C, LYS24B, LYS24C, LYS85C, PHE103B, PRO228B, PRO228C, PRO95B, SER225B, SER225C, THR28B, THR28C, THR3B, THR93B, TRP33C, TRP90B, TYR38C, VAL101B, VAL219C, VAL221B, VAL221C, VAL231C, VAL41C
• B-E: ARG46B, ARG46E, ASP43B, ASP43E, ASP74B, ASP74E, GLN36B, GLU220B, GLU220E, GLU224E, GLU45B, GLU45E, GLU48B, GLU48E, GLU50B, GLU50E, GLY44B, GLY44E, HIS75B, HIS75E, ILE42B, ILE42E, LEU40B, LEU40E, LYS217B, LYS229B, LYS229E, LYS52B, LYS52E, LYS78B, LYS78E, LYS85B, LYS85E, PRO39B, PRO39E, SER37B, SER37E, SER69B, SER69E, THR49B, THR49E, THR72B, THR72E, TYR38B, TYR38E, TYR47B, TYR47E
• B-G: ALA107G, ALA240B, ARG110G, ARG111G, ARG147G, ARG266B, ARG270B, ASN51B, ASP244B, ASP248B, GLN275B, GLN73B, GLU241B, GLU50B, GLU96G, GLY239B, LYS154G, LYS273B, LYS6G, PHE103G, PRO276B, PRO4G, SER238B, TYR245B, TYR5G
• B-H: ASN60B, ASN60H, ASP392B, ASP392H, ASP393B, ASP393H, GLU377B, GLU377H, GLU62B, GLU62H, GLY391B, GLY391H, GLY396B, GLY396H, LYS380B, LYS380H, LYS390B, LYS390H, LYS395B, LYS395H, LYS61B, LYS61H, MET373H, PHE398B, PHE398H, SER394B, SER394H
• C-D: ALA356C, ALA356D, ARG19C, ARG19D, ARG340C, ARG340D, ASN12C, ASP354C, ASP354D, ASP357C, ASP357D, GLU16C, GLU16D, GLU17C, GLU17D, GLU23C, GLU23D, GLU27C, GLU27D, GLU303D, GLU343C, GLU343D, GLU352D, GLY14C, GLY14D, ILE15C, ILE15D, LEU26C, LEU26D, LYS20C, LYS20D, LYS24C, LYS24D, LYS349C, LYS349D, PHE13C, PHE13D, SER355C, SER355D, TRP128C, TRP128D, VAL358C, VAL358D
• C-E: ALA107C, ALA240E, ARG110C, ARG111C, ARG147C, ARG266E, ARG270E, ASN51E, ASP244E, ASP248E, GLN275E, GLN73E, GLU241E, GLU50E, GLY239E, ILE150C, LYS154C, LYS6C, PHE103C, PRO276E, PRO4C, SER238E, TYR245E, TYR5C, VAL242E
• D-E: ASN60D, ASN60E, ASP392D, ASP392E, ASP393D, ASP393E, GLU377D, GLU377E, GLU62D, GLU62E, GLY389D, GLY391D, GLY391E, GLY396D, GLY396E, LYS380D, LYS390D, LYS390E, LYS395D, LYS395E, LYS61D, LYS61E, MET373D, MET373E, PHE398D, PHE398E, SER394D, SER394E
• D-F: ALA107F, ALA240D, ARG110F, ARG111F, ARG147F, ARG266D, ARG270D, ASN12F, ASN51D, ASP244D, GLN366D, GLN73D, GLU16F, GLU17F, GLU241D, GLU50D, GLU62D, GLY239D, ILE150F, ILE15F, ILE56D, LYS154F, LYS20F, LYS61D, LYS6F, LYS70D, PHE103F, PRO276D, PRO4F, SER238D, THR72D, TYR245D, TYR5F, VAL106F, VAL242D, VAL263D, VAL54D, VAL64D
• D-H: ARG46D, ARG46H, ASP43D, ASP43H, ASP74D, ASP74H, GLU220D, GLU220H, GLU224H, GLU45D, GLU45H, GLU48D, GLU48H, GLU50D, GLU50H, GLY44D, GLY44H, HIS75D, HIS75H, ILE42D, ILE42H, LEU40D, LEU40H, LYS229D, LYS229H, LYS52D, LYS52H, LYS78D, LYS78H, PRO39D, PRO39H, SER37D, SER37H, SER69D, SER69H, THR49D, THR49H, THR72H, TYR38D, TYR38H, TYR47D, TYR47H
• E-F: ALA356E, ALA356F, ALA59E, ALA59F, ARG19E, ARG19F, ARG340E, ARG340F, ASN30F, ASN31F, ASN57E, ASN57F, ASN60E, ASN60F, ASP354E, ASP354F, ASP357E, ASP357F, GLN307E, GLN307F, GLU16E, GLU16F, GLU17E, GLU17F, GLU23E, GLU23F, GLU27E, GLU27F, GLU303E, GLU303F, GLU336E, GLU336F, GLU343E, GLU343F, GLU346E, GLU346F, GLU352E, GLU352F, GLY14E, GLY14F, GLY351E, GLY351F, ILE15E, ILE15F, ILE302E, ILE302F, ILE342E, ILE342F, ILE344E, ILE344F, LEU26F, LYS122E, LYS122F, LYS20E, LYS20F, LYS339E, LYS339F, LYS348E, LYS348F, LYS349E, LYS349F, LYS395E, LYS395F, PHE13F, PRO353E, PRO353F, SER347E, SER347F, SER355E, SER355F, TRP128E, TRP128F, TYR359E, TYR359F, VAL337E, VAL350F, VAL358E, VAL358F
• E-G: ALA100E, ALA105E, ALA107E, ALA99E, ARG104E, ARG104G, ARG110E, ARG111E, ARG111G, ARG46E, ARG46G, ARG98E, ASN31G, ASP43G, ASP94E, GLN36G, GLU115E, GLU115G, GLU220E, GLU220G, GLU223E, GLU223G, GLU224E, GLU224G, GLU27G, GLU32E, GLU32G, GLU45G, GLU96E, GLU97E, GLY226E, GLY226G, GLY230G, GLY44G, ILE150E, LEU222E, LEU222G, LEU227E, LEU227G, LYS108E, LYS108G, LYS112E, LYS112G, LYS217G, LYS229E, LYS229G, LYS24E, LYS24G, LYS85G, PHE103E, PRO228E, PRO228G, PRO95E, SER225E, SER225G, THR28E, THR28G, THR93E, TRP33G, TRP90E, TYR38G, VAL101E, VAL219G, VAL221E, VAL221G, VAL231G, VAL41G
• F-H: ALA100F, ALA100H, ALA105H, ALA107H, ARG104F, ARG104H, ARG111F, ARG111H, ARG46F, ARG46H, ARG98H, ASN31F, ASN31H, ASP43F, ASP94H, GLN36F, GLU115F, GLU115H, GLU220F, GLU220H, GLU223F, GLU223H, GLU224F, GLU224H, GLU27F, GLU32F, GLU32H, GLU45F, GLU96H, GLU97F, GLU97H, GLY226F, GLY226H, GLY230F, GLY44F, ILE150H, LEU222F, LEU222H, LEU227F, LEU227H, LYS108F, LYS108H, LYS112F, LYS112H, LYS217F, LYS229F, LYS229H, LYS24F, LYS24H, PHE103H, PRO228F, PRO228H, PRO95H, SER225F, SER225H, THR28F, THR28H, THR89F, THR93H, TRP33F, TRP90H, TYR38F, VAL101H, VAL219F, VAL221F, VAL221H, VAL231F, VAL41F
• G-H: ALA356G, ALA356H, ARG19G, ARG19H, ARG340G, ARG340H, ASN12G, ASN12H, ASP354G, ASP354H, ASP357G, ASP357H, GLU16G, GLU16H, GLU17G, GLU17H, GLU23G, GLU23H, GLU27G, GLU27H, GLU303G, GLU303H, GLU343G, GLU343H, GLU352G, GLY14G, GLY14H, ILE15G, ILE15H, LEU26G, LEU26H, LYS20G, LYS20H, LYS24G, LYS24H, LYS349G, LYS349H, PHE13G, PHE13H, PRO353G, PRO353H, SER355G, SER355H, TRP128G, TRP128H, VAL358G, VAL358H