3NIO

crystal structure of pseudomonas aeruginosa guanidinobutyrase

• Total interactions analyzed: 15
• Total true interactions: 13
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 114
  • Norm. En. per Res.: -2.2299
• Hub Node: A(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	-33.6595	-9.7645	-214.248	-257.672	118	5	4	10127	2	13	16
A-C	-28.3396	-7.3301	-218.538	-254.2078	114	2	4	9854	2	13	16
A-D	-20.8251	0.7463	-162.304	-182.3828	96	3	3	7957	0	14	23
A-E	0.0	15.7729	-161.317	-145.5441	80	0	7	7596	0	12	12
B-C	-25.4657	-0.9803	-197.367	-223.813	114	5	4	9692	2	13	16
B-D	-2.4027	23.6345	-159.031	-137.7992	78	0	7	7547	0	12	11
B-F	-24.963	1.203	-159.448	-183.208	97	4	3	7896	0	14	24
C-D	0.0	0.0	-0.0004	-0.0004	2	0	0	1	0	0	0
C-E	-22.0224	0.782	-162.423	-183.6634	94	3	3	7935	0	14	23
C-F	0.0	24.7793	-167.585	-142.8057	82	0	7	7711	0	12	12
D-E	-34.7307	-3.6442	-216.097	-254.4719	115	2	4	9845	2	13	16
D-F	-29.3613	-4.7022	-146.136	-180.1995	113	10	4	10041	2	13	16
E-F	-27.7256	-5.1594	-192.763	-225.648	113	8	4	9921	2	13	16

Interface residues

• A-B: ALA155B, ALA193B, ALA198B, ALA214B, ALA250A, ALA250B, ALA252A, ALA252B, ALA268A, ALA303A, ALA77A, ALA81A, ARG16A, ARG192B, ARG205B, ARG25A, ARG273A, ARG319A, ARG54B, ARG72A, ASN12A, ASN158B, ASN202B, ASN297A, ASN304A, ASN75A, ASP156B, ASP200B, ASP248B, ASP293B, ASP84A, CYS217A, CYS217B, CYS311A, GLN194B, GLN213B, GLN267A, GLN267B, GLN7A, GLU13A, GLU164B, GLU199B, GLU215B, GLU223A, GLU259B, GLU270A, GLU308A, GLU67A, GLY10A, GLY11A, GLY163B, GLY169B, GLY18A, GLY195B, GLY254B, GLY256B, GLY261B, GLY262B, GLY296A, GLY302A, GLY79A, HIS154B, HIS160B, HIS168B, HIS219A, HIS219B, ILE260B, ILE266A, ILE71A, LEU191B, LEU222A, LEU263B, LEU300A, LEU301A, LEU305A, LEU53B, LEU9A, MET14A, MET161B, MET24A, MET269A, MET70A, MET76A, PHE162B, PHE17A, PHE201B, PRO15A, PRO249B, PRO253A, PRO253B, PRO258B, PRO291B, PRO73A, PRO8A, SER221A, SER52B, SER55B, THR197B, THR255B, THR257B, THR264A, THR264B, THR265A, THR294A, THR294B, THR295A, THR295B, THR51B, THR78A, TRP203B, TRP218B, TRP251A, TRP251B, TYR196B, TYR292B, TYR307A, TYR74A, VAL69A
• A-C: ALA155A, ALA193A, ALA198A, ALA214A, ALA250A, ALA250C, ALA252A, ALA252C, ALA268C, ALA303C, ALA66C, ALA77C, ALA81C, ARG16C, ARG192A, ARG205A, ARG25C, ARG273C, ARG319C, ARG54A, ARG72C, ASN12C, ASN158A, ASN202A, ASN297C, ASN304C, ASN75C, ASP156A, ASP200A, ASP248A, ASP293A, CYS217A, CYS311C, GLN194A, GLN213A, GLN267A, GLN267C, GLN7C, GLU13C, GLU164A, GLU199A, GLU215A, GLU223C, GLU259A, GLU270C, GLU308C, GLU67C, GLY10C, GLY11C, GLY163A, GLY18C, GLY195A, GLY254A, GLY261A, GLY262A, GLY296C, GLY302C, GLY79C, HIS154A, HIS160A, HIS219A, HIS219C, ILE260A, ILE266C, ILE71C, LEU191A, LEU222C, LEU263A, LEU300C, LEU301C, LEU305C, LEU53A, LEU9C, MET14C, MET161A, MET24C, MET269C, MET70C, MET76C, PHE162A, PHE17C, PHE201A, PHE83C, PRO15C, PRO249A, PRO253A, PRO253C, PRO258A, PRO73C, PRO8C, SER221C, SER52A, SER55A, THR197A, THR255A, THR257A, THR264A, THR264C, THR265C, THR294A, THR294C, THR295A, THR295C, THR51A, THR78C, TRP203A, TRP218A, TRP251A, TRP251C, TYR196A, TYR292A, TYR307C, TYR74C, VAL69C
• A-D: ALA21A, ALA21D, ALA66A, ALA66D, ALA95A, ALA95D, ARG16A, ARG16D, ARG25A, ARG25D, ARG58A, ARG58D, ARG62A, ARG62D, ARG65A, ARG65D, ASN12A, ASN12D, ASN97A, ASN97D, ASP48A, ASP48D, ASP90A, ASP90D, ASP93A, ASP93D, GLN30A, GLN30D, GLU13A, GLU13D, GLU67A, GLU67D, GLY11A, GLY11D, GLY18A, GLY18D, GLY19A, GLY19D, GLY44A, GLY44D, GLY60A, GLY60D, GLY92A, GLY92D, HIS28A, HIS28D, ILE20A, ILE20D, ILE49A, ILE49D, ILE91A, ILE91D, ILE96A, ILE96D, LEU26D, LEU47A, LEU47D, LEU9A, LEU9D, MET14A, MET14D, MET23A, MET23D, MET70A, PHE17A, PHE17D, PHE59A, PHE59D, PHE99A, PHE99D, PRO15A, PRO15D, PRO27A, PRO46A, PRO46D, PRO61A, PRO61D, SER68A, SER68D, THR22A, THR22D, THR294A, THR294D, THR295D, THR57A, THR98A, THR98D, VAL29A, VAL29D, VAL43A, VAL45A, VAL45D, VAL69A, VAL69D, VAL94A, VAL94D
• A-E: ALA104A, ALA104E, ALA167A, ALA167E, ALA95A, ALA95E, ARG106A, ARG106E, ARG54A, ARG54E, ARG58A, ARG58E, ARG62A, ARG62E, ASN100A, ASN100E, ASN97A, ASN97E, ASP48A, ASP48E, GLU103A, GLU103E, GLU164A, GLU164E, GLY163A, GLY163E, GLY169A, GLY169E, GLY256A, GLY256E, GLY50A, GLY50E, GLY56A, GLY56E, HIS160A, HIS168A, HIS168E, ILE107A, ILE107E, ILE166A, ILE166E, ILE49A, ILE49E, ILE96A, ILE96E, LEU101A, LEU101E, LEU102A, LEU102E, LEU53A, LEU53E, MET161A, MET161E, PHE162A, PHE162E, PHE59A, PHE59E, PHE99A, PHE99E, PRO290A, PRO290E, PRO291A, PRO291E, SER289A, SER52A, SER52E, SER55A, SER55E, THR130A, THR130E, THR294A, THR294E, THR51A, THR51E, THR57A, THR57E, THR98A, THR98E, TYR292A, TYR292E
• B-C: ALA155C, ALA193C, ALA198C, ALA214C, ALA250B, ALA250C, ALA252B, ALA252C, ALA268B, ALA303B, ALA77B, ALA81B, ARG16B, ARG192C, ARG205C, ARG25B, ARG273B, ARG319B, ARG54C, ARG72B, ASN12B, ASN158C, ASN202C, ASN297B, ASN304B, ASN75B, ASP200C, ASP248C, ASP293C, ASP84B, CYS217B, CYS217C, CYS311B, GLN194C, GLN213C, GLN267B, GLN267C, GLN7B, GLU13B, GLU164C, GLU199C, GLU215C, GLU223B, GLU259C, GLU270B, GLU308B, GLU67B, GLY10B, GLY11B, GLY163C, GLY18B, GLY195C, GLY254C, GLY256C, GLY261C, GLY262C, GLY296B, GLY302B, GLY79B, HIS154C, HIS160C, HIS168C, HIS219B, HIS219C, ILE260C, ILE266B, ILE71B, LEU191C, LEU222B, LEU263C, LEU300B, LEU301B, LEU305B, LEU53C, LEU9B, MET14B, MET161C, MET24B, MET269B, MET70B, MET76B, PHE162C, PHE17B, PHE201C, PRO15B, PRO249C, PRO253B, PRO253C, PRO258C, PRO291C, PRO73B, PRO8B, SER221B, SER52C, SER55C, THR197C, THR257C, THR264B, THR264C, THR265B, THR294B, THR294C, THR295B, THR295C, THR51C, THR78B, TRP218C, TRP251B, TRP251C, TYR196C, TYR292C, TYR307B, TYR74B, VAL69B
• B-D: ALA104B, ALA104D, ALA167B, ALA167D, ALA95B, ALA95D, ARG106B, ARG106D, ARG54B, ARG54D, ARG58B, ARG58D, ARG62B, ARG62D, ASN100B, ASN100D, ASN97B, ASN97D, ASP48B, ASP48D, GLU103B, GLU103D, GLU164B, GLU164D, GLY163B, GLY163D, GLY169B, GLY169D, GLY256B, GLY256D, GLY50B, GLY50D, GLY56B, GLY56D, HIS168B, HIS168D, ILE107B, ILE107D, ILE166B, ILE166D, ILE49B, ILE49D, ILE96B, ILE96D, LEU101B, LEU101D, LEU102B, LEU102D, LEU53B, LEU53D, MET161B, MET161D, PHE162B, PHE162D, PHE59B, PHE59D, PHE99B, PHE99D, PRO290B, PRO290D, PRO291B, PRO291D, SER52B, SER52D, SER55B, SER55D, THR130B, THR130D, THR294B, THR294D, THR51B, THR51D, THR57B, THR57D, THR98B, THR98D, TYR292B, TYR292D
• B-F: ALA21B, ALA21F, ALA66B, ALA66F, ALA95B, ALA95F, ARG16B, ARG16F, ARG25B, ARG25F, ARG58B, ARG58F, ARG62B, ARG62F, ARG65B, ARG65F, ASN12B, ASN12F, ASN97B, ASN97F, ASP48B, ASP48F, ASP90B, ASP90F, ASP93B, ASP93F, GLN30B, GLN30F, GLU13B, GLU13F, GLU67B, GLU67F, GLY11B, GLY11F, GLY18B, GLY18F, GLY19B, GLY19F, GLY44B, GLY44F, GLY60B, GLY60F, GLY92B, GLY92F, HIS28B, HIS28F, ILE20B, ILE20F, ILE49B, ILE49F, ILE91B, ILE91F, ILE96B, ILE96F, LEU47B, LEU47F, LEU9B, LEU9F, MET14B, MET14F, MET23B, MET23F, MET70B, MET70F, PHE17B, PHE17F, PHE59B, PHE59F, PHE99B, PHE99F, PRO15B, PRO15F, PRO46B, PRO46F, PRO61B, PRO61F, SER68B, SER68F, THR22B, THR22F, THR294B, THR294F, THR295B, THR295F, THR57B, THR98B, THR98F, VAL29B, VAL29F, VAL43B, VAL43F, VAL45B, VAL45F, VAL69B, VAL69F, VAL94B, VAL94F
• C-D: THR294C, THR294D
• C-E: ALA21C, ALA21E, ALA66C, ALA66E, ALA95C, ALA95E, ARG16C, ARG16E, ARG25C, ARG25E, ARG58C, ARG58E, ARG62C, ARG62E, ARG65C, ARG65E, ASN12C, ASN12E, ASN97C, ASN97E, ASP48C, ASP48E, ASP90C, ASP90E, ASP93C, ASP93E, GLN30C, GLN30E, GLU13C, GLU13E, GLU67C, GLU67E, GLY11C, GLY11E, GLY18C, GLY18E, GLY19C, GLY19E, GLY44C, GLY44E, GLY60C, GLY60E, GLY92C, GLY92E, HIS28C, HIS28E, ILE20C, ILE20E, ILE49C, ILE49E, ILE91C, ILE91E, ILE96C, ILE96E, LEU26E, LEU47C, LEU47E, LEU9C, LEU9E, MET14C, MET14E, MET23C, MET23E, MET70E, PHE17C, PHE17E, PHE59C, PHE59E, PHE99C, PHE99E, PRO15C, PRO15E, PRO27E, PRO46C, PRO46E, PRO61C, PRO61E, SER68C, SER68E, THR22C, THR22E, THR294C, THR294E, THR98C, THR98E, VAL29C, VAL29E, VAL43C, VAL45C, VAL45E, VAL69C, VAL69E, VAL94C, VAL94E
• C-F: ALA104C, ALA104F, ALA167C, ALA167F, ALA95C, ALA95F, ARG106C, ARG106F, ARG54C, ARG54F, ARG58C, ARG58F, ARG62C, ARG62F, ASN100C, ASN100F, ASN97C, ASN97F, ASP128F, ASP48C, ASP48F, GLU103C, GLU103F, GLU164C, GLU164F, GLY163C, GLY163F, GLY169C, GLY169F, GLY256C, GLY256F, GLY50C, GLY50F, GLY56C, GLY56F, HIS160C, HIS160F, HIS168C, HIS168F, ILE107C, ILE107F, ILE166C, ILE166F, ILE49C, ILE49F, ILE96C, ILE96F, LEU101C, LEU101F, LEU102C, LEU102F, LEU53C, LEU53F, MET161C, MET161F, PHE162C, PHE162F, PHE59C, PHE59F, PHE99C, PHE99F, PRO290C, PRO290F, PRO291C, PRO291F, SER289F, SER52C, SER52F, SER55C, SER55F, THR130C, THR130F, THR294C, THR294F, THR51C, THR51F, THR57C, THR57F, THR98C, THR98F, TYR292C, TYR292F
• D-E: ALA155E, ALA193E, ALA198E, ALA214E, ALA250D, ALA250E, ALA252D, ALA252E, ALA268D, ALA303D, ALA66D, ALA77D, ALA81D, ARG16D, ARG192E, ARG205E, ARG25D, ARG273D, ARG319D, ARG54E, ARG72D, ASN12D, ASN158E, ASN202E, ASN297D, ASN304D, ASN75D, ASP200E, ASP248E, ASP293E, CYS217E, CYS311D, GLN194E, GLN213E, GLN267D, GLN267E, GLN7D, GLU13D, GLU164E, GLU199E, GLU215E, GLU223D, GLU259E, GLU270D, GLU308D, GLU67D, GLY10D, GLY11D, GLY163E, GLY18D, GLY195E, GLY254E, GLY261E, GLY262E, GLY296D, GLY302D, GLY79D, HIS154E, HIS160E, HIS168E, HIS219D, HIS219E, ILE260E, ILE266D, ILE71D, LEU191E, LEU222D, LEU263E, LEU300D, LEU301D, LEU305D, LEU53E, LEU9D, MET14D, MET161E, MET24D, MET269D, MET70D, MET76D, PHE162E, PHE17D, PHE201E, PHE83D, PRO15D, PRO249E, PRO253D, PRO253E, PRO258E, PRO291E, PRO73D, PRO8D, SER221D, SER52E, SER55E, THR197E, THR257E, THR264D, THR264E, THR265D, THR294D, THR294E, THR295D, THR295E, THR51E, THR78D, TRP203E, TRP218E, TRP251D, TRP251E, TYR196E, TYR292E, TYR307D, TYR74D, VAL211E, VAL69D
• D-F: ALA153D, ALA155D, ALA193D, ALA198D, ALA214D, ALA250D, ALA250F, ALA252D, ALA252F, ALA268F, ALA303F, ALA77F, ALA81F, ARG16F, ARG192D, ARG205D, ARG25F, ARG273F, ARG319F, ARG54D, ARG72F, ASN12F, ASN158D, ASN202D, ASN297F, ASN304F, ASN75F, ASP200D, ASP248D, ASP293D, CYS217D, CYS217F, CYS311F, GLN194D, GLN213D, GLN267D, GLN267F, GLN7F, GLU13F, GLU164D, GLU199D, GLU215D, GLU223F, GLU259D, GLU270F, GLU308F, GLU67F, GLY10F, GLY11F, GLY163D, GLY18F, GLY195D, GLY254D, GLY256D, GLY261D, GLY262D, GLY296F, GLY302F, GLY79F, HIS154D, HIS160D, HIS219D, HIS219F, ILE260D, ILE266F, ILE71F, LEU191D, LEU222F, LEU263D, LEU300F, LEU301F, LEU305F, LEU53D, LEU9F, MET14F, MET161D, MET24F, MET269F, MET70F, MET76F, PHE162D, PHE17F, PHE201D, PRO15F, PRO249D, PRO253D, PRO253F, PRO258D, PRO291D, PRO73F, PRO8F, SER221F, SER52D, SER55D, THR197D, THR257D, THR264D, THR264F, THR265F, THR294D, THR294F, THR295D, THR295F, THR51D, THR78F, TRP218D, TRP251D, TRP251F, TYR196D, TYR292D, TYR307F, TYR74F, VAL69F
• E-F: ALA153F, ALA155F, ALA193F, ALA198F, ALA214F, ALA250E, ALA250F, ALA252E, ALA252F, ALA268E, ALA303E, ALA77E, ALA81E, ARG16E, ARG192F, ARG205F, ARG25E, ARG273E, ARG319E, ARG54F, ARG72E, ASN12E, ASN158F, ASN202F, ASN297E, ASN304E, ASN75E, ASP200F, ASP248F, ASP293F, ASP84E, CYS217F, CYS311E, GLN194F, GLN213F, GLN267E, GLN267F, GLN7E, GLU13E, GLU164F, GLU199F, GLU215F, GLU223E, GLU259F, GLU270E, GLU308E, GLU67E, GLY10E, GLY11E, GLY163F, GLY18E, GLY195F, GLY254F, GLY256F, GLY261F, GLY262F, GLY296E, GLY302E, GLY79E, HIS154F, HIS160F, HIS219E, HIS219F, ILE260F, ILE266E, ILE71E, LEU191F, LEU222E, LEU263F, LEU300E, LEU301E, LEU305E, LEU53F, LEU9E, MET14E, MET161F, MET24E, MET269E, MET70E, MET76E, PHE162F, PHE17E, PHE201F, PHE83E, PRO15E, PRO249F, PRO253E, PRO253F, PRO258F, PRO73E, PRO8E, SER221E, SER52F, SER55F, THR197F, THR257F, THR264E, THR264F, THR265E, THR294E, THR294F, THR295E, THR295F, THR51F, THR78E, TRP218F, TRP251E, TRP251F, TYR196F, TYR292F, TYR307E, TYR74E, VAL69E