3H9Q

crystal structure of e. coli mccb + semet mcca

• Total interactions analyzed: 28
• Total true interactions: 14
• Strongest Interaction:
  • Chains: A-F
  • Int. Res.: 13
  • Norm. En. per Res.: -4.306
• Hub Node: B(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	-116.2686	-41.4003	-1025.17	-1182.8389	337	76	37	45776	5	104	104
A-C	0.0	0.0	-0.0038	-0.0038	3	0	0	2	0	0	2
A-E	-26.9952	1.1639	-54.1989	-80.0302	42	7	0	2358	0	3	5
A-F	-6.6678	-26.1967	-23.1141	-55.9786	13	0	0	843	1	2	3
B-C	-6.3092	-13.4831	-35.5762	-55.3684	58	1	0	2255	0	26	20
B-D	0.0	2.4149	-2.1679	0.247	20	0	0	435	0	7	13
B-E	0.0	-16.5942	-26.3347	-42.9289	19	6	0	1301	1	2	3
B-F	0.0	1.9296	-3.1782	-1.2486	10	0	0	310	0	1	4
B-G	0.0	0.0	-0.2835	-0.2835	3	0	0	45	0	1	1
C-D	-165.786	11.8443	-976.99	-1130.9317	344	72	41	45075	4	103	104
C-G	-8.5839	0.0	-82.1152	-90.6991	48	5	2	3277	0	2	3
C-H	0.0	0.0	-1.0991	-1.0991	7	0	0	64	0	0	0
D-G	-9.0171	-19.1437	-42.7323	-70.8931	23	12	0	2118	1	2	3
D-H	0.0	0.0	-0.6477	-0.6477	7	0	0	84	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, ASN84A, ASN84B, ASN89A, ASN90A, ASN90B, ASN95A, ASN95B, ASP164A, ASP164B, ASP165A, ASP165B, ASP214A, ASP214B, ASP242A, ASP242B, ASP276A, ASP276B, ASP305A, ASP305B, ASP328A, ASP328B, CYS302A, CYS302B, CYS44A, CYS44B, GLN100A, GLN100B, GLN110A, GLN158A, GLN158B, GLN261A, GLN335A, GLN335B, GLU151A, GLU151B, GLU163A, GLU163B, GLU177A, GLU177B, GLU184A, GLU184B, GLU26A, GLU26B, GLU271A, GLU271B, GLU315A, GLU315B, GLU329A, GLU329B, GLU36A, GLU36B, GLY124B, GLY125B, GLY138A, GLY138B, GLY17A, GLY17B, 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, 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, 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, LYS170A, LYS170B, LYS180A, LYS180B, LYS25A, LYS25B, LYS262A, 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, PHE45A, PHE45B, PHE77A, PHE77B, PHE96A, PHE96B, PRO288A, PRO288B, PRO293A, PRO293B, PRO316A, PRO316B, PRO48A, 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, VAL109B, VAL130A, VAL130B, VAL132A, VAL132B, VAL159A, VAL159B, VAL166A, VAL166B, VAL173A, VAL173B, VAL20A, VAL20B, VAL240A, VAL240B, VAL245A, VAL245B, VAL294A, VAL294B, VAL297A, VAL297B, VAL306A, VAL306B, VAL33A, VAL33B, VAL9A, VAL9B
• A-C: ASN152A, GLU30C, TYR28C
• A-E: ALA213A, ALA237A, ALA244A, ALA298A, ARG2E, ARG322A, ASN218A, ASN221A, ASN236A, ASN241A, ASN5E, ASP214A, GLN335A, GLY238A, GLY247A, GLY324A, GLY4E, HIS215A, HIS333A, ILE126A, ILE220A, ILE235A, ILE243A, ILE323A, LEU219A, LYS331A, MET337A, PHE217A, PHE246A, PHE286A, PRO216A, PRO248A, PRO288A, SER212A, THR3E, TRP326A, TYR234A, TYR239A, TYR258A, VAL211A, VAL240A, VAL245A
• A-F: ALA12A, ARG2F, GLN27A, GLU26A, GLY15A, GLY21A, GLY22A, GLY23A, LEU19A, LYS10A, TYR14A, TYR28A, VAL29A
• B-C: ALA191B, ALA230B, ARG229B, ARG339C, ARG91B, ASN231B, ASN31C, ASN320C, ASN336C, ASN67C, ASN85B, ASN90B, ASP199B, CYS260C, CYS343C, GLN261C, GLN27C, GLN335C, GLU141B, GLU172B, GLU184B, GLU189B, GLU205B, GLU26C, GLU30C, GLU329C, GLY338C, HIS201B, HIS333C, ILE143B, ILE145B, ILE190B, ILE330C, ILE332C, LEU144B, LEU200B, LEU34C, LYS114B, LYS117B, LYS175B, LYS202B, LYS321C, LYS331C, MET337C, PRO204B, PRO341C, SER186B, SER188B, SER334C, SER340C, THR171B, TYR197B, TYR226B, TYR28C, VAL187B, VAL203B, VAL29C, VAL342C
• B-D: ALA191B, ASN147B, GLU141B, GLU184B, GLU329D, HIS333D, ILE185B, ILE330D, ILE332D, LEU179B, LEU192B, LYS175B, LYS180B, LYS331D, SER183B, SER186B, SER188B, TYR14D, TYR28D, VAL187B
• B-E: ALA12B, ARG2E, ASN5E, GLN27B, GLU26B, GLY15B, GLY18B, GLY21B, GLY22B, GLY23B, GLY4E, ILE11B, LEU19B, LYS10B, THR3E, TYR14B, TYR28B, VAL20B, VAL29B
• B-F: ARG2F, ARG322B, GLN335B, GLY324B, HIS333B, ILE243B, TRP326B, TYR258B, VAL240B, VAL245B
• B-G: ALA191B, ARG2G, ASN147B
• 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, ASN89D, ASN90C, ASN90D, ASN95C, ASN95D, ASP164C, ASP164D, ASP165C, ASP165D, ASP214D, ASP242C, ASP242D, ASP266C, ASP276C, ASP276D, ASP305C, ASP305D, ASP328C, ASP328D, CYS302C, CYS302D, CYS44C, CYS44D, GLN100C, GLN100D, GLN110C, GLN149C, GLN158C, GLN158D, GLN335C, GLN335D, GLU151C, GLU151D, GLU163C, GLU163D, GLU177C, GLU177D, GLU184C, GLU184D, GLU26C, GLU26D, GLU271C, GLU273D, GLU315C, GLU315D, GLU329C, GLU329D, GLU36C, GLU36D, GLU88C, GLY124C, GLY124D, GLY125C, GLY125D, GLY138C, GLY138D, GLY15D, GLY17D, GLY18C, GLY18D, GLY21C, GLY21D, GLY22C, GLY22D, GLY23C, GLY23D, GLY24C, GLY24D, GLY269C, GLY324C, GLY324D, GLY6C, GLY6D, HIS129C, HIS129D, HIS277C, HIS277D, HIS333C, HIS333D, HIS98C, HIS98D, ILE11C, ILE11D, ILE133C, ILE133D, ILE150C, ILE150D, 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, LEU113C, LEU113D, LEU134C, LEU134D, LEU155C, LEU155D, LEU160C, LEU160D, LEU178C, LEU178D, LEU179C, LEU179D, LEU19C, LEU19D, LEU267C, LEU281C, LEU281D, LEU301C, LEU301D, LEU317C, LEU317D, LEU319C, LEU319D, LEU32C, LEU32D, LEU5C, LEU5D, LEU72C, LEU72D, LEU97C, LEU97D, LYS10C, LYS10D, LYS170C, LYS170D, LYS180C, LYS180D, LYS25C, LYS25D, LYS272C, LYS272D, LYS278C, LYS278D, LYS280C, LYS280D, LYS287C, LYS287D, LYS308C, LYS308D, LYS321C, LYS321D, LYS331C, LYS331D, LYS40C, LYS40D, PHE161C, PHE161D, PHE217C, PHE217D, PHE246C, PHE246D, PHE286C, PHE286D, PHE291C, PHE291D, 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, 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, TYR268C, TYR313C, TYR313D, TYR43C, TYR43D, TYR8C, TYR8D, TYR92C, TYR92D, TYR99C, TYR99D, VAL109C, 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: ALA213C, ALA237C, ALA244C, ALA289C, ALA298C, ALA6G, ARG285C, ARG2G, ARG322C, ASN218C, ASN221C, ASN236C, ASN241C, ASN283C, ASN5G, ASN7G, ASP214C, ASP266C, GLN335C, GLY238C, GLY247C, GLY324C, GLY4G, HIS215C, HIS333C, ILE126C, ILE220C, ILE243C, ILE282C, LEU219C, LYS287C, MET337C, PHE217C, PHE246C, PHE286C, PRO216C, PRO248C, PRO288C, SER212C, SER284C, THR3G, TRP326C, TYR239C, TYR258C, TYR268C, VAL211C, VAL240C, VAL245C
• C-H: ARG2H, GLU26C, GLY21C, GLY22C, GLY23C, LEU19C, LYS10C
• D-G: ALA12D, ALA6G, ARG13D, ARG2G, ASN5G, ASN7G, GLN27D, GLU26D, GLY18D, GLY21D, GLY22D, GLY23D, GLY4G, ILE11D, LEU19D, LYS10D, LYS25D, THR3G, TYR14D, TYR28D, TYR8D, VAL20D, VAL29D
• D-H: ARG2H, ARG322D, GLN335D, ILE243D, TRP326D, VAL240D, VAL245D