3NUZ

crystal structure of a putative acetyl xylan esterase (bf1801) from bacteroides fragilis nctc 9343 at 2.30 a resolution

• Total interactions analyzed: 15
• Total true interactions: 7
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 238
  • Norm. En. per Res.: -5.4975
• Hub Node: A(2)

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	-198.4878	-140.0303	-969.887	-1308.4051	238	41	26	35796	12	84	65
A-E	0.0	0.0	-0.4546	-0.4546	7	0	0	56	0	2	1
B-C	-5.9878	-29.1251	-100.827	-135.94	83	8	0	5556	0	51	55
B-E	0.0	-5.5734	-1.5404	-7.1139	8	0	0	148	0	8	3
C-D	-188.1123	-124.5552	-949.187	-1261.8545	237	37	26	35124	11	84	63
C-E	0.0	-5.0414	-19.5085	-24.5499	36	3	0	1251	0	27	24
E-F	-199.0854	-140.5259	-939.403	-1279.0143	236	32	28	35315	12	83	65

Interface residues

• A-B: ALA192A, ALA192B, ALA193A, ALA193B, ALA196A, ALA196B, ALA228A, ALA288A, ALA288B, ALA51A, ALA51B, ALA96B, ARG201A, ARG201B, ARG215A, ARG215B, ARG287A, ARG287B, ARG299A, ARG299B, ARG300A, ARG300B, ARG307A, ARG307B, ARG37A, ARG37B, ARG41A, ARG41B, ARG54A, ARG54B, ASN190A, ASN190B, ASN207A, ASN207B, ASN297A, ASN297B, ASN304A, ASN304B, ASN316A, ASN316B, ASN31A, ASN31B, ASN55A, ASN55B, ASP189A, ASP189B, ASP198A, ASP198B, ASP209A, ASP209B, ASP211A, ASP211B, ASP295A, ASP295B, ASP29A, ASP29B, ASP312A, ASP312B, ASP39A, ASP39B, CYS121A, CYS121B, GLN285A, GLN285B, GLU114A, GLU114B, GLU195A, GLU195B, GLU200A, GLU200B, GLU219A, GLU219B, GLU289A, GLU289B, GLU57B, GLY194A, GLY194B, GLY205A, GLY205B, GLY221A, GLY221B, GLY298A, GLY298B, GLY40A, GLY40B, GLY47A, GLY47B, HIS308A, HIS308B, HIS30A, HIS30B, HIS50A, HIS50B, ILE100A, ILE100B, ILE159A, ILE159B, ILE306A, ILE306B, ILE310A, ILE310B, ILE33A, ILE33B, LEU118A, LEU118B, LEU199A, LEU199B, LEU204A, LEU204B, LEU217A, LEU217B, LEU218A, LEU218B, LEU220A, LEU220B, LEU231A, LEU231B, LEU309A, LEU309B, LEU32A, LEU32B, LEU43A, LEU43B, LEU53A, LEU53B, LYS112A, LYS112B, LYS120A, LYS120B, LYS150A, LYS150B, LYS162A, LYS162B, LYS296A, LYS296B, LYS315A, LYS315B, LYS34B, LYS87A, LYS87B, PHE115A, PHE115B, PHE302A, PHE302B, PHE313A, PHE313B, PHE42A, PHE42B, PRO117A, PRO117B, PRO119A, PRO119B, PRO191A, PRO191B, PRO27A, PRO27B, PRO294A, PRO294B, PRO301A, PRO301B, PRO303A, PRO303B, PRO311A, PRO311B, PRO95A, PRO95B, SER123A, SER123B, SER197A, SER197B, SER206A, SER206B, SER214A, SER214B, SER223A, SER223B, SER26A, SER26B, SER305A, SER305B, SER35A, SER35B, SER44A, SER44B, SER45A, SER45B, SER94A, SER94B, THR124A, THR124B, THR203A, THR203B, THR284A, THR284B, THR292A, THR292B, THR56A, THR56B, TRP113A, TRP113B, TRP222A, TRP222B, TRP25A, TRP25B, TRP314A, TRP314B, TYR116A, TYR116B, TYR202A, TYR202B, TYR208A, TYR208B, TYR210A, TYR210B, TYR216A, TYR216B, TYR224A, TYR224B, TYR227A, TYR227B, TYR46A, TYR46B, VAL122A, VAL122B, VAL212A, VAL212B, VAL213A, VAL213B, VAL290A, VAL290B, VAL36A, VAL36B, VAL48A, VAL48B, VAL49A, VAL49B, VAL98A, VAL98B
• A-E: ARG246E, ASN134E, GLN90A, GLU83A, HIS80A, LYS135E, PRO89A
• B-C: ALA327C, ALA350B, ARG246B, ARG246C, ARG249B, ARG249C, ARG329B, ARG329C, ARG72B, ARG72C, ARG79B, ARG79C, ASN134B, ASN237C, ASN357B, ASN357C, ASP248B, ASP248C, ASP269B, ASP269C, ASP356B, ASP356C, GLN242C, GLN75B, GLN75C, GLN90C, GLU414B, GLU414C, GLU415B, GLU415C, GLU70B, GLU83C, GLY353B, GLY353C, GLY77B, HIS80B, HIS80C, ILE250B, ILE272B, ILE351B, ILE351C, LEU268C, LEU412B, LEU412C, LEU413C, LYS135B, LYS240B, LYS240C, LYS243C, LYS247B, LYS247C, LYS411B, LYS411C, LYS69B, LYS69C, LYS73B, LYS76B, LYS76C, PHE71B, PHE71C, PRO138C, PRO328B, PRO328C, PRO330C, PRO355B, PRO355C, PRO68B, PRO68C, SER271B, SER271C, SER67B, THR241C, THR270B, THR270C, THR354B, THR354C, TRP74B, TYR273B, TYR273C, TYR349B, TYR349C, VAL352B, VAL352C
• B-E: ARG105E, ARG59B, ASN132E, ASP131E, GLU106E, GLY107E, LYS73B, LYS76B
• C-D: ALA192C, ALA192D, ALA193C, ALA193D, ALA196C, ALA196D, ALA228D, ALA288C, ALA288D, ALA51C, ALA51D, ALA96D, ARG201C, ARG201D, ARG215C, ARG215D, ARG287C, ARG287D, ARG299C, ARG299D, ARG300C, ARG300D, ARG307C, ARG307D, ARG37C, ARG37D, ARG41C, ARG41D, ARG54C, ARG54D, ASN190C, ASN190D, ASN207C, ASN207D, ASN297C, ASN297D, ASN304C, ASN304D, ASN316C, ASN316D, ASN31C, ASN31D, ASN55C, ASN55D, ASP189C, ASP189D, ASP198C, ASP198D, ASP209C, ASP209D, ASP211C, ASP211D, ASP295C, ASP295D, ASP29C, ASP29D, ASP312C, ASP312D, ASP39C, ASP39D, CYS121C, CYS121D, GLN285C, GLN285D, GLU114C, GLU114D, GLU195C, GLU195D, GLU200C, GLU200D, GLU219C, GLU219D, GLU286D, GLU289C, GLU289D, GLU57C, GLU57D, GLY194C, GLY194D, GLY205C, GLY205D, GLY221C, GLY221D, GLY298C, GLY298D, GLY40C, GLY40D, GLY47C, GLY47D, HIS308C, HIS308D, HIS30C, HIS30D, HIS50C, HIS50D, ILE100C, ILE100D, ILE159C, ILE159D, ILE306C, ILE306D, ILE310C, ILE310D, ILE33C, ILE33D, LEU118C, LEU118D, LEU199C, LEU199D, LEU204C, LEU204D, LEU217C, LEU217D, LEU218C, LEU218D, LEU220C, LEU220D, LEU231C, LEU231D, LEU309C, LEU309D, LEU32C, LEU32D, LEU43C, LEU43D, LEU53C, LEU53D, LYS112C, LYS112D, LYS120C, LYS120D, LYS150C, LYS150D, LYS162C, LYS162D, LYS296C, LYS296D, LYS315C, LYS315D, LYS87C, LYS87D, PHE115C, PHE115D, PHE302C, PHE302D, PHE313C, PHE313D, PHE42C, PHE42D, PRO117C, PRO117D, PRO119C, PRO119D, PRO191C, PRO191D, PRO27C, PRO27D, PRO294C, PRO294D, PRO301C, PRO301D, PRO303C, PRO303D, PRO311C, PRO311D, PRO58D, PRO89C, PRO95C, PRO95D, SER123C, SER123D, SER197C, SER197D, SER206C, SER206D, SER214C, SER214D, SER223C, SER26C, SER26D, SER305C, SER305D, SER35C, SER35D, SER44C, SER44D, SER45C, SER45D, SER94C, SER94D, THR124C, THR124D, THR203C, THR203D, THR284C, THR284D, THR292C, THR292D, THR56C, THR56D, TRP222C, TRP222D, TRP25C, TRP25D, TRP314C, TRP314D, TYR116C, TYR116D, TYR202C, TYR202D, TYR208C, TYR208D, TYR210C, TYR210D, TYR216C, TYR216D, TYR224C, TYR224D, TYR227C, TYR227D, TYR46C, TYR46D, VAL122C, VAL122D, VAL212C, VAL212D, VAL213C, VAL213D, VAL290C, VAL290D, VAL36D, VAL48C, VAL48D, VAL49C, VAL49D, VAL98C, VAL98D
• C-E: ARG105C, ARG166E, ARG410C, ASN132C, ASN134C, ASN164E, ASN397E, ASP131C, ASP169E, GLN104C, GLU106C, GLU106E, GLU181C, GLU403E, GLU414C, GLU415C, GLY107C, GLY155E, GLY182C, GLY395E, ILE133C, LYS168E, LYS171E, LYS180C, LYS364E, LYS401E, PRO130C, PRO157E, PRO170E, PRO396E, PRO407C, SER402E, TYR108C, TYR167E, TYR399E, VAL406C
• E-F: ALA192E, ALA192F, ALA193E, ALA193F, ALA196E, ALA196F, ALA228E, ALA288E, ALA288F, ALA51E, ALA51F, ARG201E, ARG201F, ARG215E, ARG215F, ARG287E, ARG287F, ARG299E, ARG299F, ARG300E, ARG300F, ARG307E, ARG307F, ARG37E, ARG37F, ARG41E, ARG41F, ARG54E, ARG54F, ASN190E, ASN190F, ASN207E, ASN207F, ASN297E, ASN297F, ASN304E, ASN304F, ASN316E, ASN316F, ASN31E, ASN31F, ASN55E, ASN55F, ASP189E, ASP189F, ASP198E, ASP198F, ASP209E, ASP209F, ASP211E, ASP211F, ASP295E, ASP295F, ASP29E, ASP29F, ASP312E, ASP312F, ASP39E, ASP39F, CYS121E, CYS121F, GLN285E, GLN285F, GLU114E, GLU114F, GLU195E, GLU195F, GLU200E, GLU200F, GLU219E, GLU219F, GLU286E, GLU289E, GLU289F, GLU57E, GLU57F, GLY194E, GLY194F, GLY205E, GLY205F, GLY221E, GLY221F, GLY298E, GLY298F, GLY40E, GLY40F, GLY47E, GLY47F, HIS308E, HIS308F, HIS30E, HIS30F, HIS50E, HIS50F, ILE100E, ILE100F, ILE159E, ILE159F, ILE306E, ILE306F, ILE310E, ILE310F, ILE33E, ILE33F, LEU118E, LEU118F, LEU199E, LEU199F, LEU204E, LEU204F, LEU217E, LEU217F, LEU218E, LEU218F, LEU220E, LEU220F, LEU231E, LEU231F, LEU309E, LEU309F, LEU32E, LEU32F, LEU43E, LEU43F, LEU53E, LEU53F, LYS112E, LYS112F, LYS120E, LYS120F, LYS150E, LYS150F, LYS162E, LYS162F, LYS296E, LYS296F, LYS315E, LYS315F, LYS87E, LYS87F, PHE115E, PHE115F, PHE302E, PHE302F, PHE313E, PHE313F, PHE42E, PHE42F, PRO117E, PRO117F, PRO119E, PRO119F, PRO191E, PRO191F, PRO27E, PRO27F, PRO294E, PRO294F, PRO301E, PRO301F, PRO303E, PRO303F, PRO311E, PRO311F, PRO95E, PRO95F, SER123E, SER123F, SER197E, SER197F, SER206E, SER206F, SER214E, SER214F, SER223F, SER26E, SER26F, SER305E, SER305F, SER35E, SER35F, SER44E, SER44F, SER45E, SER45F, SER94E, SER94F, THR124E, THR124F, THR203E, THR203F, THR284E, THR284F, THR292E, THR292F, THR56E, THR56F, TRP113E, TRP222E, TRP222F, TRP25E, TRP25F, TRP314E, TRP314F, TYR116E, TYR116F, TYR202E, TYR202F, TYR208E, TYR208F, TYR210E, TYR210F, TYR216E, TYR216F, TYR224E, TYR224F, TYR227E, TYR227F, TYR46E, TYR46F, VAL122E, VAL122F, VAL212E, VAL212F, VAL213E, VAL213F, VAL290E, VAL290F, VAL36E, VAL36F, VAL48E, VAL48F, VAL49E, VAL49F, VAL98E, VAL98F