3H5R

crystal structure of e. coli mccb + succinimide

• Total interactions analyzed: 28
• Total true interactions: 15
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 339
  • Norm. En. per Res.: -3.8535
• 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	-181.0803	-65.6506	-1059.59	-1306.3209	339	70	38	46096	4	103	104
A-C	0.0	0.0	-0.0888	-0.0888	4	0	0	28	0	0	2
A-D	0.0	0.0	-0.0261	-0.0261	2	0	0	5	0	2	0
A-E	-23.2858	0.0	-106.245	-129.5308	53	5	2	4146	0	1	5
A-F	-4.3714	-8.5122	-51.8106	-64.6943	23	3	0	2021	0	2	3
B-C	-3.6763	-15.9217	-62.4895	-82.0875	63	1	0	3358	0	28	25
B-D	0.0	5.4284	-7.437	-2.0086	26	0	0	756	0	11	14
B-E	-15.7199	-10.0276	-52.5731	-78.3206	23	6	0	2060	0	2	3
B-F	-34.7323	0.0	-106.761	-141.4933	52	10	2	4238	0	1	5
B-G	0.0	0.0	-0.0204	-0.0204	4	0	0	15	0	0	0
C-D	-155.6056	-28.8389	-1036.27	-1220.7145	336	57	39	44980	4	105	102
C-G	0.0	0.0	-44.6641	-44.6641	21	3	0	1481	0	0	0
C-H	0.0	0.0	-3.5659	-3.5659	9	0	0	211	0	0	0
D-G	0.0	0.0	-2.2199	-2.2199	6	0	0	147	0	0	0
D-H	0.0	0.0	-25.7634	-25.7634	19	7	0	1371	0	0	0

Interface residues

• A-B: ALA12A, ALA12B, ALA135A, ALA135B, ALA244A, ALA244B, ALA289A, ALA289B, ALA292A, ALA292B, ALA298A, ALA298B, ALA299A, ALA299B, ALA300A, ALA300B, ALA303A, ALA303B, ALA304A, ALA304B, ALA42A, ALA42B, ALA58A, ALA58B, ARG13A, ARG13B, ARG157A, ARG157B, ARG176A, ARG176B, ARG181A, ARG181B, ARG285A, ARG285B, ARG322A, ARG322B, ARG7A, ARG7B, ARG91A, ARG91B, ARG94A, ARG94B, ASN128A, ASN128B, ASN152A, ASN152B, ASN154A, ASN154B, ASN182A, ASN182B, ASN241A, ASN241B, ASN274A, ASN274B, ASN283A, ASN283B, ASN295A, ASN295B, ASN296A, ASN296B, ASN37A, ASN37B, ASN59A, ASN59B, ASN84B, ASN89A, ASN90A, ASN90B, ASN95A, ASN95B, ASP148B, ASP164A, ASP164B, ASP165A, ASP165B, ASP214B, ASP242A, ASP242B, ASP276A, ASP276B, ASP305A, ASP305B, ASP328A, ASP328B, CYS302A, CYS302B, CYS44A, CYS44B, GLN100A, GLN100B, GLN110B, GLN149B, GLN158A, GLN158B, GLN335A, GLN335B, GLU151A, GLU151B, GLU163A, GLU163B, GLU177A, GLU177B, GLU184A, GLU184B, GLU26A, GLU26B, GLU315A, GLU315B, GLU329A, GLU329B, GLU36A, GLU36B, GLU88A, GLY124B, GLY125B, GLY138A, GLY138B, GLY15B, GLY17A, GLY18A, GLY18B, GLY21A, GLY21B, GLY22A, GLY22B, GLY23A, GLY23B, GLY24A, GLY24B, GLY324A, GLY324B, GLY6A, GLY6B, HIS129A, HIS129B, HIS277A, HIS277B, HIS333A, HIS333B, HIS98A, HIS98B, ILE11A, ILE11B, ILE133A, ILE133B, ILE150B, ILE185A, ILE185B, ILE243A, ILE243B, ILE275A, ILE275B, ILE279A, ILE279B, ILE282A, ILE282B, ILE307A, ILE307B, ILE323A, ILE323B, ILE325A, ILE325B, ILE330A, ILE330B, ILE332A, ILE332B, ILE38A, ILE38B, ILE39A, ILE39B, ILE46A, ILE46B, ILE4A, ILE4B, ILE60A, ILE60B, ILE78B, LEU113A, LEU113B, LEU134A, LEU134B, LEU155A, LEU155B, LEU160A, LEU160B, LEU178A, LEU178B, LEU179A, LEU179B, LEU19A, LEU19B, LEU281A, LEU281B, LEU301A, LEU301B, LEU317A, LEU317B, LEU319A, LEU319B, LEU32A, LEU32B, LEU5A, LEU5B, LEU72A, LEU72B, LEU97A, LEU97B, LYS10A, LYS10B, LYS170B, LYS180A, LYS180B, LYS25A, LYS25B, LYS262A, LYS262B, LYS272A, LYS272B, LYS278A, LYS278B, LYS280A, LYS280B, LYS287A, LYS287B, LYS308A, LYS308B, LYS321A, LYS321B, LYS331A, LYS331B, LYS40A, LYS40B, PHE161A, PHE161B, PHE217A, PHE217B, PHE246A, PHE246B, PHE286A, PHE286B, PHE291A, PHE291B, PHE309A, PHE45A, PHE45B, PHE77A, PHE77B, PHE96A, PHE96B, PRO288A, PRO288B, PRO293A, PRO293B, PRO316A, PRO316B, PRO48B, SER101A, SER101B, SER137A, SER137B, SER162A, SER162B, SER183A, SER183B, SER284A, SER284B, SER314A, SER314B, SER318A, SER318B, SER327A, SER327B, SER334A, SER334B, SER93A, SER93B, THR136A, THR136B, THR153A, THR153B, THR156A, THR156B, THR290A, THR290B, THR41A, THR41B, THR47A, THR47B, THR57A, THR57B, TRP326A, TRP326B, TRP35A, TRP35B, TYR102A, TYR102B, TYR14A, TYR14B, TYR239A, TYR239B, TYR313A, TYR313B, TYR43A, TYR43B, TYR8A, TYR8B, TYR92A, TYR92B, TYR99A, TYR99B, VAL109A, VAL109B, VAL130A, VAL130B, VAL132A, VAL132B, VAL159A, VAL159B, VAL166A, VAL166B, VAL173A, VAL173B, VAL20A, VAL20B, VAL240A, VAL240B, VAL245A, VAL245B, VAL263A, VAL294A, VAL294B, VAL297A, VAL297B, VAL306A, VAL306B, VAL33A, VAL33B, VAL9A, VAL9B
• A-C: ASN152A, GLU30C, SER16C, TYR28C
• A-D: ASN336D, ASP164A
• A-E: ALA213A, ALA237A, ALA244A, ALA289A, ALA298A, ALA76E, ARG322A, ARG72E, ASN218A, ASN221A, ASN236A, ASN241A, ASN283A, ASN295A, ASN336A, ASN75E, ASP214A, GLN335A, GLY238A, GLY247A, GLY324A, GLY74E, HIS215A, HIS333A, ILE126A, ILE220A, ILE235A, ILE243A, ILE323A, ILE325A, ILE332A, LEU219A, LYS287A, LYS321A, LYS331A, MET337A, MET71E, PHE217A, PHE246A, PHE286A, PRO216A, PRO248A, PRO288A, SER212A, SER334A, THR290A, THR73E, TRP326A, TYR239A, TYR258A, VAL211A, VAL240A, VAL245A
• A-F: ALA12A, ALA76F, ARG13A, ARG72F, ASN75F, GLN27A, GLU26A, GLY15A, GLY18A, GLY21A, GLY22A, GLY23A, GLY24A, GLY74F, ILE11A, LEU19A, LYS10A, MET71F, THR73F, TYR14A, TYR28A, VAL20A, VAL29A
• B-C: ALA191B, ALA230B, ARG229B, ARG339C, ARG91B, ASN169B, ASN231B, ASN31C, ASN320C, ASN336C, ASN67C, ASN85B, ASN90B, ASP146B, ASP199B, CYS260C, CYS343C, GLN261C, GLN27C, GLN335C, GLU141B, GLU172B, GLU189B, GLU205B, GLU30C, GLU329C, GLY338C, HIS201B, HIS333C, ILE143B, ILE145B, ILE190B, ILE330C, ILE332C, LEU144B, LEU192B, LEU200B, LEU34C, LYS114B, LYS117B, LYS175B, LYS202B, LYS262C, LYS321C, LYS331C, MET337C, PRO204B, PRO341C, SER188B, SER334C, SER340C, THR171B, THR198B, TRP209B, TYR197B, TYR226B, TYR28C, VAL187B, VAL203B, VAL228B, VAL263C, VAL29C, VAL342C
• B-D: ASN147B, ASN182B, ASN195B, ASP199B, GLU141B, GLU184B, GLU329D, GLY140B, HIS333D, ILE185B, ILE330D, ILE332D, LEU179B, LEU192B, LYS175B, LYS180B, LYS202B, LYS331D, SER183B, SER186B, SER188B, SER334D, TRP326D, TYR14D, TYR28D, VAL187B
• B-E: ALA12B, ALA76E, ARG13B, ARG72E, ASN75E, GLN27B, GLU26B, GLY15B, GLY18B, GLY21B, GLY22B, GLY23B, GLY24B, GLY74E, ILE11B, LEU19B, LYS10B, MET71E, THR73E, TYR14B, TYR28B, VAL20B, VAL29B
• B-F: ALA213B, ALA237B, ALA244B, ALA289B, ALA298B, ALA76F, ARG322B, ARG72F, ASN218B, ASN221B, ASN236B, ASN241B, ASN283B, ASN75F, ASP214B, GLN335B, GLY238B, GLY247B, GLY324B, GLY74F, HIS215B, HIS333B, ILE126B, ILE220B, ILE243B, ILE323B, ILE325B, ILE332B, LEU219B, LYS262B, LYS287B, LYS321B, LYS331B, MET337B, MET71F, PHE217B, PHE246B, PHE286B, PRO216B, PRO248B, PRO288B, SER212B, SER334B, THR290B, THR73F, TRP326B, TYR234B, TYR239B, TYR258B, VAL211B, VAL240B, VAL245B
• B-G: ALA191B, GLU189B, ILE190B, MET71G
• C-D: ALA12C, ALA12D, ALA135C, ALA135D, ALA244C, ALA244D, ALA289C, ALA289D, ALA292C, ALA292D, ALA298C, ALA298D, ALA299C, ALA299D, ALA300C, ALA300D, ALA303C, ALA303D, ALA304C, ALA304D, ALA42C, ALA42D, ALA58C, ALA58D, ARG13C, ARG13D, ARG157C, ARG157D, ARG176C, ARG176D, ARG181C, ARG181D, ARG285C, ARG285D, ARG322C, ARG322D, ARG7C, ARG7D, ARG91C, ARG91D, ARG94C, ARG94D, ASN128C, ASN128D, ASN152C, ASN152D, ASN154C, ASN154D, ASN182C, ASN182D, ASN241C, ASN241D, ASN274C, ASN274D, ASN283C, ASN283D, ASN295C, ASN295D, ASN296C, ASN296D, ASN37C, ASN37D, ASN59C, ASN59D, ASN84C, ASN84D, ASN89C, ASN90C, ASN90D, ASN95C, ASN95D, ASP164C, ASP164D, ASP165C, ASP165D, ASP214C, ASP214D, ASP242C, ASP242D, ASP276C, ASP276D, ASP305C, ASP305D, ASP328C, ASP328D, CYS302C, CYS302D, CYS44C, CYS44D, GLN100C, GLN100D, GLN110C, GLN110D, GLN158C, GLN158D, GLN335C, GLN335D, GLU151C, GLU151D, GLU163C, GLU163D, GLU177C, GLU177D, GLU184C, GLU184D, GLU26C, GLU26D, GLU271C, GLU315C, GLU315D, GLU329C, GLU329D, GLU36C, GLU36D, GLU88C, GLY125C, GLY138C, GLY138D, GLY18D, GLY21C, GLY21D, GLY22C, GLY22D, GLY23C, GLY23D, GLY24C, GLY24D, GLY324C, GLY324D, GLY6C, GLY6D, HIS129C, HIS129D, HIS277C, HIS277D, HIS333C, HIS333D, HIS98C, HIS98D, ILE11C, ILE11D, ILE133C, ILE133D, ILE185C, ILE185D, ILE243C, ILE243D, ILE275C, ILE275D, ILE279C, ILE279D, ILE282C, ILE282D, ILE307C, ILE307D, ILE323C, ILE323D, ILE325C, ILE325D, ILE330C, ILE330D, ILE332C, ILE332D, ILE38C, ILE38D, ILE39C, ILE39D, ILE46C, ILE46D, ILE4C, ILE4D, ILE60C, ILE60D, ILE78D, ILE79D, LEU113C, LEU113D, LEU134C, LEU134D, LEU155C, LEU155D, LEU160C, LEU160D, LEU178C, LEU178D, LEU179C, LEU179D, LEU19C, LEU19D, LEU281C, LEU281D, LEU301C, LEU301D, LEU317C, LEU317D, LEU319C, LEU319D, LEU32C, LEU32D, LEU5C, LEU5D, LEU72C, LEU72D, LEU97C, LEU97D, LYS10C, LYS10D, LYS170C, LYS180C, LYS180D, LYS25C, LYS25D, LYS272C, LYS272D, LYS278C, LYS278D, LYS280C, LYS280D, LYS287C, LYS287D, LYS308C, LYS308D, LYS321C, LYS321D, LYS331C, LYS331D, LYS40C, LYS40D, PHE161C, PHE161D, PHE217D, PHE246C, PHE246D, PHE286C, PHE286D, PHE291C, PHE291D, PHE309C, PHE45C, PHE45D, PHE77C, PHE77D, PHE96C, PHE96D, PRO288C, PRO288D, PRO293C, PRO293D, PRO316C, PRO316D, PRO48C, PRO48D, SER101C, SER101D, SER137C, SER137D, SER162C, SER162D, SER183C, SER183D, SER270C, SER284C, SER284D, SER314C, SER314D, SER318C, SER318D, SER327C, SER327D, SER334C, SER334D, SER86C, SER93C, SER93D, THR136C, THR136D, THR153C, THR153D, THR156C, THR156D, THR290C, THR290D, THR41C, THR41D, THR47C, THR47D, THR57C, THR57D, THR87C, TRP326C, TRP326D, TRP35C, TRP35D, TYR102C, TYR102D, TYR14C, TYR14D, TYR239C, TYR239D, TYR313C, TYR313D, TYR3D, TYR43C, TYR43D, TYR8C, TYR8D, TYR92C, TYR92D, TYR99C, TYR99D, VAL109D, VAL130C, VAL130D, VAL132C, VAL132D, VAL159C, VAL159D, VAL166D, VAL173C, VAL173D, VAL20C, VAL20D, VAL240C, VAL240D, VAL245C, VAL245D, VAL294C, VAL294D, VAL297C, VAL297D, VAL306C, VAL306D, VAL33C, VAL33D, VAL9C, VAL9D
• C-G: ALA244C, ARG322C, ASN241C, ASN336C, GLN335C, GLY324C, HIS333C, ILE243C, ILE323C, ILE325C, ILE332C, LYS331C, MET337C, MET71G, PHE246C, SER334C, TRP326C, TYR239C, TYR258C, VAL240C, VAL245C
• C-H: GLU26C, GLY21C, GLY22C, GLY23C, GLY24C, LEU19C, LYS10C, LYS25C, MET71H
• D-G: GLU26D, GLY22D, GLY23D, GLY24D, LEU19D, MET71G
• D-H: ALA244D, ARG322D, ASN241D, ASN336D, GLN335D, GLY324D, HIS333D, ILE243D, ILE323D, ILE325D, ILE332D, LYS331D, MET71H, PHE246D, SER334D, TRP326D, TYR239D, VAL240D, VAL245D