3GGW

crystal structure of fab f22-4 in complex with a carbohydrate-mimetic peptide

• Total interactions analyzed: 15
• Total true interactions: 9
• Strongest Interaction:
  • Chains: A-E
  • Int. Res.: 23
  • Norm. En. per Res.: -4.0529
• Hub Node: A(3)

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	-44.8889	-43.4661	-431.946	-520.301	172	6	7	16211	3	19	14
A-D	-6.4224	0.0	-21.2941	-27.7165	27	0	0	1209	0	2	1
A-E	-5.1476	-8.1887	-79.8803	-93.2166	23	6	3	2931	0	4	5
B-C	-31.5626	0.0	-103.159	-134.7216	56	3	0	4015	0	11	5
B-D	-7.5316	0.0	-47.7827	-55.3143	44	1	0	3153	0	4	11
B-E	-7.6585	-17.9818	-70.0173	-95.6575	30	3	0	2161	1	3	4
C-D	-62.7973	-75.3804	-484.61	-622.7877	181	8	8	18143	5	21	14
C-F	-4.9628	-4.6962	-74.4614	-84.1204	25	7	3	2910	0	4	6
D-F	-9.2611	-26.8804	-77.1401	-113.2816	31	2	0	2743	1	5	5

Interface residues

• A-B: ALA125B, ALA130A, ALA170B, ALA49B, ALA55A, ALA60B, ALA89A, ARG38B, ARG52B, ARG96A, ASN137A, ASN138A, ASN161A, ASN91A, ASP101B, ASP165A, ASP167A, ASP170A, ASP1A, ASP1A5, CB8.6287622.98359, CYS134A, CYS142B, CYS88A, CYS92B, GLN105B, GLN124A, GLN173B, GLN38A, GLN39B, GLN42A, GLN6A, GLU123A, GLU1B, GLU46B, GLU50B, GLU61B, GLU6B, GLU93A, GLY100A, GLY101A, GLY104B, GLY106B, GLY128A, GLY129A, GLY141B, GLY158A, GLY164B, GLY41A, GLY44B, GLY99A, HIS166B, HIS45A, HIS50A, HIS90A, ILE117A, ILE212B, ILE48A, ILE51B, ILE85A, ILE89B, LEU124B, LEU125A, LEU136A, LEU140B, LEU143B, LEU160A, LEU172B, LEU179A, LEU179B, LEU181A, LEU33A, LEU37A, LEU45B, LEU46A, LEU47A, LEU94A, LEU94B, LYS142A, LYS145B, LYS169A, LYS210B, LYS211B, LYS39A, LYS43B, LYS64B, MET137B, MET175A, MET34B, MET96B, PHE118A, PHE135A, PHE139A, PHE168B, PHE209A, PHE93B, PHE98A, PRO119A, PRO120A, PRO123B, PRO126B, PRO169B, PRO44A, PRO95A, PRO95B, SER116A, SER120B, SER121A, SER122A, SER127A, SER131A, SER162A, SER162B, SER163B, SER168A, SER174A, SER176A, SER177A, SER180B, SER181B, SER182B, SER35B, SER43A, SER56A, SER62B, THR114A, THR126A, THR139B, THR164A, THR167B, THR172A, THR178A, THR178B, THR180A, THR184B, THR57B, THR97A, TRP103B, TRP156B, TRP163A, TRP190B, TRP33B, TRP35A, TRP36B, TRP47B, TYR102B, TYR122B, TYR173A, TYR32A, TYR34A, TYR36A, TYR49A, TYR58B, TYR59B, TYR86A, TYR87A, TYR91B, VAL115A, VAL121B, VAL132A, VAL133A, VAL138B, VAL144B, VAL159A, VAL165B, VAL171B, VAL183B, VAL213B, VAL37B, VAL48B, VAL4B, VAL92A
• A-D: ALA114D, ALA203D, GLN124A, GLN13D, GLU123A, GLY10D, GLY128A, GLY129A, GLY15D, GLY16D, LEU11D, LEU125A, LYS115D, LYS183A, MET18D, PHE148D, PRO14D, SER112D, SER113D, SER127A, SER17D, SER205D, THR116D, THR117D, THR126A, THR180A, VAL12D
• A-E: ARG96A, ASN91A, ASN9E, ASP28A, GLU3E, GLU93A, HIS27A, HIS50A, HIS90A, ILE30A, ILE6E, LEU27A, LEU2E, LEU94A, SER27A, THR31A, TRP5E, TYR1E, TYR32A, TYR34A, TYR49A, TYR8E, VAL92A
• B-C: ALA114B, ALA130C, ALA203B, ARG188C, ARG211C, ASN82B, ASP184C, GLN124C, GLN13B, GLN81B, GLU123C, GLU185C, GLU187C, GLY10B, GLY128C, GLY129C, GLY15B, GLY16B, GLY8B, GLY9B, HIS201B, ILE20B, LEU11B, LEU125C, LEU181C, LEU82B, LYS115B, LYS183C, LYS19B, MET18B, MET82B, PHE148B, PRO118B, PRO149B, PRO14B, PRO151B, PRO202B, SER108B, SER112B, SER113B, SER121C, SER122C, SER127C, SER17B, SER204B, SER205B, THR107B, THR110B, THR116B, THR117B, THR126C, THR182C, TYR186C, VAL109B, VAL111B, VAL12B
• B-D: ALA203B, ALA203D, ASP209B, GLY146B, GLY146D, HIS201B, HIS201D, LEU176B, LEU176D, LYS115D, LYS145B, LYS145D, LYS207B, LYS207D, LYS210B, LYS210D, LYS211B, PHE148D, PRO118B, PRO118D, PRO119B, PRO119D, PRO123D, PRO202B, PRO202D, SER120B, SER120D, SER204B, SER204D, SER205B, SER205D, THR116B, THR116D, THR117B, THR117D, THR206B, THR206D, TYR122B, TYR122D, TYR147D, VAL121B, VAL121D, VAL208B, VAL208D
• B-E: ARG52B, ARG71B, ASN31B, ASN9E, ASP101B, ASP4E, ASP53B, GLN11E, GLU3E, GLU50B, ILE6E, LEU27B, LEU2E, LEU52B, LEU94B, LYS7E, MET34B, MET96B, PHE29B, PHE93B, PRO95B, SER30B, SER52B, TRP33B, TRP47B, TRP5E, TYR1E, TYR32B, TYR58B, TYR8E
• C-D: ALA125D, ALA130C, ALA170D, ALA49D, ALA55C, ALA60D, ALA89C, ARG211C, ARG215D, ARG38D, ARG52D, ARG96C, ASN137C, ASN138C, ASN157C, ASN161C, ASN210C, ASN91C, ASP101D, ASP165C, ASP167C, ASP170C, ASP1C, CYS134C, CYS142D, CYS214C, CYS88C, CYS92D, GLN105D, GLN124C, GLN156C, GLN173D, GLN38C, GLN39D, GLN42C, GLN6C, GLU123C, GLU213C, GLU46D, GLU50D, GLU61D, GLU6D, GLU93C, GLY100C, GLY101C, GLY104D, GLY106D, GLY127D, GLY129C, GLY141D, GLY146D, GLY158C, GLY164D, GLY41C, GLY44D, GLY99C, HIS166D, HIS45C, HIS50C, HIS90C, ILE117C, ILE212D, ILE48C, ILE51D, ILE85C, ILE89D, LEU124D, LEU125C, LEU136C, LEU140D, LEU143D, LEU160C, LEU172D, LEU176D, LEU179C, LEU179D, LEU181C, LEU33C, LEU37C, LEU45D, LEU46C, LEU47C, LEU94C, LEU94D, LYS145D, LYS169C, LYS210D, LYS211D, LYS43D, LYS64D, MET137D, MET175C, MET34D, MET96D, PHE118C, PHE135C, PHE139C, PHE168D, PHE209C, PHE93D, PHE98C, PRO119C, PRO120C, PRO123D, PRO126D, PRO169D, PRO41D, PRO44C, PRO95C, PRO95D, SER116C, SER120D, SER121C, SER122C, SER127C, SER131C, SER162C, SER162D, SER163D, SER174C, SER174D, SER176C, SER177C, SER180D, SER181D, SER182D, SER208C, SER35D, SER40D, SER43C, SER56C, SER62D, THR114C, THR126C, THR139D, THR164C, THR167D, THR172C, THR178C, THR178D, THR180C, THR184D, THR57D, THR97C, TRP103D, TRP156D, TRP163C, TRP190D, TRP33D, TRP35C, TRP36D, TRP47D, TYR102D, TYR122D, TYR173C, TYR177D, TYR186C, TYR32C, TYR34C, TYR36C, TYR49C, TYR58D, TYR59D, TYR87C, TYR91D, VAL115C, VAL121D, VAL132C, VAL133C, VAL138D, VAL144D, VAL159C, VAL165D, VAL171D, VAL183D, VAL208D, VAL213D, VAL37D, VAL48D, VAL4D, VAL92C
• C-F: ARG96C, ASN91C, ASN9F, ASP28C, ASP4F, GLU3F, GLU93C, HIS27C, HIS50C, HIS90C, ILE30C, ILE6F, LEU27C, LEU2F, LEU94C, LYS27C, SER27C, THR31C, TRP5F, TYR1F, TYR32C, TYR34C, TYR49C, TYR8F, VAL92C
• D-F: ARG52D, ARG71D, ASN31D, ASN9F, ASP101D, ASP4F, ASP53D, GLN11F, GLU3F, GLU50D, ILE6F, LEU27D, LEU2F, LEU52D, LEU94D, LYS12F, LYS7F, MET34D, MET96D, PHE93D, PRO95D, SER30D, SER52D, TRP33D, TRP47D, TRP5F, TYR102D, TYR1F, TYR32D, TYR58D, TYR8F