3KWC

oxidized, active structure of the beta-carboxysomal gamma-carbonic anhydrase, ccmm

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 133
  • Norm. En. per Res.: -2.8899
• 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	-28.7333	-16.7124	-343.473	-388.9187	135	24	5	14412	3	15	27
A-C	-7.0965	6.2159	-327.031	-327.9116	136	15	4	13747	2	15	25
A-E	-12.812	-11.5374	-83.9092	-108.2586	40	1	0	2984	7	9	10
A-F	0.0	0.0	-16.0896	-16.0896	14	1	0	830	0	2	2
B-C	-24.1678	-18.1223	-342.065	-384.3551	133	12	3	14108	4	15	25
B-D	-16.0198	-11.8219	-87.9298	-115.7716	41	0	0	3078	8	8	10
B-E	0.0	0.0	-19.8486	-19.8486	14	0	0	887	0	2	2
C-D	0.0	0.0	-16.5456	-16.5456	14	0	0	841	0	2	2
C-F	-12.9843	-12.9323	-86.1059	-112.0225	42	1	0	3049	8	8	10
D-E	-19.4669	0.0768	-352.436	-371.8261	133	13	5	14336	2	15	26
D-F	-14.4474	-14.0961	-331.127	-359.6705	133	9	4	13446	4	15	26
E-F	-20.2633	6.3385	-350.354	-364.2789	135	8	5	14215	2	15	25

Interface residues

• A-B: ALA104A, ALA104B, ALA187A, ALA18B, ALA195A, ALA202A, ALA47A, ALA47B, ALA54B, ALA7B, ALA8B, ARG121A, ARG121B, ARG15B, ARG205A, ARG53B, ASN126B, ASN185A, ASN206A, ASN33A, ASN33B, ASN67A, ASP143B, ASP16B, ASP55B, ASP70A, ASP70B, CYS194A, CYS200A, GLN142B, GLN193A, GLN4A, GLN4B, GLN69A, GLN78B, GLN79B, GLU186A, GLU196A, GLU19B, GLU207A, GLU56B, GLY108B, GLY119A, GLY119B, GLY155A, GLY183A, GLY191A, GLY36B, GLY49A, GLY49B, GLY57B, GLY71A, GLY71B, GLY76B, HIS102A, HIS102B, HIS107B, HIS138A, HIS138B, HIS180A, HIS29A, HIS45A, HIS75B, ILE106B, ILE118B, ILE141B, ILE158B, ILE184A, ILE201A, ILE204A, ILE35B, ILE46A, ILE52B, ILE68A, ILE74B, LEU105A, LEU105B, LEU140B, LEU17B, LEU188A, LEU189A, LEU208A, LEU34B, LEU77B, MET103A, MET103B, MET136A, MET137A, MET156A, MET156B, PHE117A, PHE120A, PHE120B, PHE125B, PHE177A, PHE31A, PHE31B, PRO10B, PRO12B, PRO153A, PRO203A, PRO48A, PRO48B, PRO9B, SER122A, SER122B, SER14B, SER154A, SER190A, SER30A, SER30B, SER32A, SER32B, SER51B, THR101A, THR101B, THR11B, THR123B, THR159B, THR50A, THR50B, TRP13B, TYR151A, TYR192A, TYR27A, TYR6B, VAL124B, VAL139A, VAL139B, VAL157A, VAL157B, VAL181A, VAL72A, VAL72B, VAL73B
• A-C: ALA104A, ALA104C, ALA187C, ALA18A, ALA195C, ALA202C, ALA47A, ALA47C, ALA54A, ALA7A, ALA8A, ARG121A, ARG121C, ARG15A, ARG205C, ARG53A, ASN126A, ASN185C, ASN206C, ASN33A, ASN33C, ASN67C, ASP143A, ASP16A, ASP55A, ASP70A, ASP70C, CYS194C, CYS200C, GLN142A, GLN193C, GLN4A, GLN4C, GLN69C, GLN78A, GLN79A, GLU186C, GLU196C, GLU19A, GLU207C, GLU56A, GLY108A, GLY119A, GLY119C, GLY155C, GLY183C, GLY191C, GLY36A, GLY49A, GLY49C, GLY57A, GLY71A, GLY71C, GLY76A, HIS102A, HIS102C, HIS107A, HIS138A, HIS138C, HIS180C, HIS29A, HIS29C, HIS45C, HIS75A, ILE106A, ILE118A, ILE141A, ILE184C, ILE201C, ILE204C, ILE35A, ILE46C, ILE52A, ILE68C, ILE74A, LEU105A, LEU105C, LEU140A, LEU17A, LEU188C, LEU189C, LEU208C, LEU34A, LEU77A, MET103A, MET103C, MET136C, MET137C, MET156A, MET156C, PHE117C, PHE120A, PHE120C, PHE125A, PHE177C, PHE31A, PHE31C, PRO10A, PRO12A, PRO153C, PRO203C, PRO48A, PRO48C, PRO9A, SER122A, SER122C, SER14A, SER154C, SER190C, SER30A, SER30C, SER32A, SER32C, SER51A, SER51C, THR101A, THR101C, THR11A, THR123A, THR159A, THR50A, THR50C, TRP13A, TYR151C, TYR192C, TYR27C, TYR6A, VAL124A, VAL139A, VAL139C, VAL157A, VAL157C, VAL181C, VAL72A, VAL72C, VAL73A
• A-E: ARG166A, ARG166E, ASN169A, ASN169E, ASP165A, ASP165E, ASP174A, ASP174E, GLN162A, GLN162E, GLN163A, GLN163E, GLU171A, GLU171E, GLU172A, GLU172E, LEU167A, LEU167E, LYS150A, LYS150E, MET136A, MET136E, MET156A, MET156E, PRO153A, PRO153E, PRO168A, PRO168E, SER154A, SER154E, SER173A, SER173E, TYR151A, TYR151E, VAL134A, VAL134E, VAL152A, VAL152E, VAL170A, VAL170E
• A-F: ASP143A, ASP143F, GLN161A, GLN161F, GLN162A, GLN162F, GLN163A, GLN163F, THR159A, THR159F, THR160A, THR160F, VAL144A, VAL144F
• B-C: ALA104B, ALA104C, ALA187B, ALA18C, ALA195B, ALA202B, ALA47B, ALA54C, ALA7C, ALA8C, ARG121B, ARG121C, ARG15C, ARG205B, ARG53C, ASN126C, ASN185B, ASN206B, ASN33B, ASN33C, ASN67B, ASP143C, ASP16C, ASP55C, ASP70B, ASP70C, CYS194B, CYS200B, GLN142C, GLN193B, GLN4B, GLN4C, GLN69B, GLN78C, GLN79C, GLU186B, GLU196B, GLU19C, GLU207B, GLU56C, GLY108C, GLY119B, GLY119C, GLY155B, GLY183B, GLY191B, GLY36C, GLY49B, GLY49C, GLY57C, GLY71B, GLY71C, GLY76C, HIS102B, HIS102C, HIS107C, HIS138B, HIS138C, HIS180B, HIS29B, HIS45B, HIS75C, ILE106C, ILE118C, ILE141C, ILE184B, ILE201B, ILE204B, ILE35C, ILE46B, ILE52C, ILE68B, ILE74C, LEU105B, LEU105C, LEU140C, LEU17C, LEU188B, LEU189B, LEU34C, LEU77C, MET103B, MET103C, MET136B, MET137B, MET156B, MET156C, PHE117B, PHE120B, PHE120C, PHE125C, PHE177B, PHE31B, PHE31C, PRO10C, PRO12C, PRO153B, PRO203B, PRO48B, PRO48C, PRO9C, SER122B, SER122C, SER14C, SER154B, SER190B, SER30B, SER30C, SER32B, SER32C, SER51B, SER51C, THR101B, THR101C, THR11C, THR123C, THR159C, THR50B, THR50C, TRP13C, TYR151B, TYR192B, TYR27B, TYR6C, VAL124C, VAL139B, VAL139C, VAL157B, VAL157C, VAL181B, VAL72B, VAL72C, VAL73C
• B-D: ARG166B, ARG166D, ASN169B, ASN169D, ASP165B, ASP165D, ASP174B, ASP174D, GLN162B, GLN162D, GLN163B, GLN163D, GLU171B, GLU171D, GLU172B, GLU172D, LEU167B, LEU167D, LYS150B, LYS150D, MET136B, MET136D, MET156B, MET156D, PHE177B, PRO153B, PRO153D, PRO168B, PRO168D, SER154B, SER154D, SER173B, SER173D, TYR151B, TYR151D, VAL134B, VAL134D, VAL152B, VAL152D, VAL170B, VAL170D
• B-E: ASP143B, ASP143E, GLN161B, GLN161E, GLN162B, GLN162E, GLN163B, GLN163E, THR159B, THR159E, THR160B, THR160E, VAL144B, VAL144E
• C-D: ASP143C, ASP143D, GLN161C, GLN161D, GLN162C, GLN162D, GLN163C, GLN163D, THR159C, THR159D, THR160C, THR160D, VAL144C, VAL144D
• C-F: ARG166C, ARG166F, ASN169C, ASN169F, ASP165C, ASP165F, ASP174C, ASP174F, GLN162C, GLN162F, GLN163C, GLN163F, GLU171C, GLU171F, GLU172C, GLU172F, LEU167C, LEU167F, LYS150C, LYS150F, MET136C, MET136F, MET156C, MET156F, PHE177C, PHE177F, PRO153C, PRO153F, PRO168C, PRO168F, SER154C, SER154F, SER173C, SER173F, TYR151C, TYR151F, VAL134C, VAL134F, VAL152C, VAL152F, VAL170C, VAL170F
• D-E: ALA104D, ALA104E, ALA187D, ALA18E, ALA195D, ALA202D, ALA47D, ALA47E, ALA54E, ALA7E, ALA8E, ARG121D, ARG121E, ARG15E, ARG205D, ARG53E, ASN126E, ASN185D, ASN206D, ASN33D, ASN33E, ASN67D, ASP143E, ASP16E, ASP55E, ASP70D, ASP70E, CYS194D, CYS200D, GLN142E, GLN193D, GLN4E, GLN69D, GLN78E, GLN79E, GLU186D, GLU196D, GLU19E, GLU207D, GLU56E, GLY108E, GLY119D, GLY119E, GLY155D, GLY183D, GLY191D, GLY36E, GLY49D, GLY49E, GLY57E, GLY71D, GLY71E, GLY76E, HIS102D, HIS102E, HIS107E, HIS138D, HIS138E, HIS180D, HIS29D, HIS45D, HIS75E, ILE106E, ILE118E, ILE141E, ILE158E, ILE184D, ILE201D, ILE204D, ILE35E, ILE46D, ILE52E, ILE68D, ILE74E, LEU105D, LEU105E, LEU140E, LEU17E, LEU188D, LEU189D, LEU208D, LEU34E, LEU77E, MET103D, MET103E, MET136D, MET137D, MET156D, MET156E, PHE117D, PHE120D, PHE120E, PHE125E, PHE177D, PHE31D, PHE31E, PRO10E, PRO12E, PRO153D, PRO203D, PRO48D, PRO48E, PRO9E, SER122E, SER14E, SER154D, SER190D, SER30D, SER30E, SER32D, SER32E, SER51E, THR101D, THR101E, THR11E, THR123E, THR159E, THR50D, THR50E, TRP13E, TYR151D, TYR192D, TYR27D, TYR6E, VAL124E, VAL139D, VAL139E, VAL157D, VAL157E, VAL181D, VAL72D, VAL72E, VAL73E
• D-F: ALA104D, ALA104F, ALA187F, ALA195F, ALA202F, ALA47D, ALA47F, ALA54D, ALA7D, ALA8D, ARG121D, ARG121F, ARG15D, ARG205F, ARG53D, ASN126D, ASN185F, ASN206F, ASN33D, ASN33F, ASN67F, ASP143D, ASP16D, ASP55D, ASP70D, ASP70F, CYS194F, CYS200F, GLN142D, GLN193F, GLN4D, GLN4F, GLN69F, GLN78D, GLN79D, GLU186F, GLU196F, GLU19D, GLU207F, GLU56D, GLY108D, GLY119D, GLY119F, GLY155F, GLY183F, GLY191F, GLY36D, GLY49D, GLY49F, GLY57D, GLY71D, GLY71F, GLY76D, HIS102D, HIS102F, HIS107D, HIS138D, HIS138F, HIS180F, HIS29F, HIS45F, HIS75D, ILE100D, ILE106D, ILE118D, ILE141D, ILE158D, ILE184F, ILE201F, ILE204F, ILE35D, ILE46F, ILE52D, ILE68F, ILE74D, LEU105D, LEU105F, LEU140D, LEU17D, LEU188F, LEU189F, LEU34D, LEU77D, MET103D, MET103F, MET136F, MET137F, MET156D, MET156F, PHE117F, PHE120D, PHE120F, PHE125D, PHE177F, PHE31D, PHE31F, PRO10D, PRO12D, PRO153F, PRO203F, PRO48D, PRO48F, PRO9D, SER122D, SER14D, SER154F, SER190F, SER30D, SER30F, SER32D, SER32F, SER51D, THR101D, THR101F, THR11D, THR123D, THR159D, THR50D, THR50F, TRP13D, TYR151F, TYR192F, TYR27F, TYR6D, VAL124D, VAL139D, VAL139F, VAL157D, VAL157F, VAL181F, VAL72D, VAL72F, VAL73D
• E-F: ALA104E, ALA104F, ALA187E, ALA18F, ALA195E, ALA202E, ALA47E, ALA47F, ALA54F, ALA7F, ALA8F, ARG121E, ARG121F, ARG15F, ARG205E, ARG53F, ASN126F, ASN185E, ASN206E, ASN33E, ASN33F, ASN67E, ASP143F, ASP16F, ASP55F, ASP70E, ASP70F, CYS194E, CYS200E, GLN142F, GLN193E, GLN4E, GLN4F, GLN69E, GLN78F, GLN79F, GLU186E, GLU196E, GLU19F, GLU207E, GLU56F, GLY108F, GLY119E, GLY119F, GLY155E, GLY183E, GLY191E, GLY36F, GLY49E, GLY49F, GLY57F, GLY71E, GLY71F, GLY76F, HIS102E, HIS102F, HIS107F, HIS138E, HIS138F, HIS180E, HIS29E, HIS29F, HIS45E, HIS75F, ILE106F, ILE118F, ILE141F, ILE158F, ILE184E, ILE201E, ILE204E, ILE35F, ILE46E, ILE52F, ILE68E, ILE74F, LEU105E, LEU105F, LEU140F, LEU17F, LEU188E, LEU189E, LEU208E, LEU34F, LEU77F, MET103E, MET103F, MET136E, MET137E, MET156E, MET156F, PHE117E, PHE120E, PHE120F, PHE125F, PHE177E, PHE31E, PHE31F, PRO10F, PRO12F, PRO153E, PRO203E, PRO48E, PRO48F, PRO9F, SER122F, SER14F, SER154E, SER190E, SER30E, SER30F, SER32E, SER32F, SER51E, SER51F, THR101E, THR101F, THR11F, THR123F, THR159F, THR50E, THR50F, TRP13F, TYR192E, TYR27E, TYR6F, VAL124F, VAL139E, VAL139F, VAL157E, VAL157F, VAL181E, VAL72E, VAL72F, VAL73F