3ZTT

crystal structure of pneumococcal surface antigen psaa with manganese

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 76
  • Norm. En. per Res.: -2.044
• 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	-21.3427	-17.1097	-116.891	-155.3433	76	9	2	5840	1	37	36
A-C	0.0	0.0	-9.0407	-9.0407	14	0	0	385	0	14	16
A-D	-7.4414	18.2428	184.572	195.3734	45	21	0	1886	0	31	26
B-C	-15.6327	-0.4692	-63.2737	-79.3756	54	33	0	4097	1	27	20
B-D	-13.5424	31.8902	-74.3233	-55.9755	60	6	0	3523	3	68	69

Interface residues

• A-B: ALA275B, ALA283A, ALA43A, ARG244B, ARG260B, ASN270B, ASP258B, ASP259B, ASP268B, ASP290A, ASP44A, ASP52A, ASP55A, ASP75A, GLN267B, GLN276B, GLN285A, GLN64A, GLU254B, GLU284A, GLU284B, GLU305B, GLU70A, GLU74A, GLU81A, GLY286A, GLY306B, GLY63A, HIS57A, ILE271B, ILE273B, ILE277B, ILE282A, ILE54A, ILE59A, ILE62A, LEU251B, LEU56A, LEU72A, LYS263B, LYS287A, LYS287B, LYS302B, LYS309B, LYS32A, LYS34A, LYS47A, LYS77A, LYS78A, MET262B, PHE252B, PHE278B, PRO249B, PRO272B, PRO61A, PRO71A, PRO73A, SER250B, SER255B, SER266B, SER281A, SER40A, SER58A, SER80A, THR264B, THR269B, TYR274B, TYR298B, TYR69A, VAL240B, VAL253B, VAL265B, VAL35A, VAL36A, VAL60A, VAL76A
• A-C: ASP290A, ASP290C, GLN285A, GLN285C, GLU284A, GLU284C, GLU288A, GLU288C, GLY286A, GLY286C, LYS179A, LYS179C, LYS287A, LYS287C
• A-D: ALA107A, ALA82D, ALA98A, ASN106A, ASN97A, ASP52D, ASP55D, GLN285D, GLN64D, GLU105A, GLU284D, GLU68A, GLU70A, GLU74D, GLU81D, GLY134A, GLY286D, GLY51D, GLY95A, GLY96A, HIS57D, ILE54D, ILE62D, LEU103A, LEU56D, LEU72A, LEU72D, LYS102A, LYS108A, LYS32D, LYS34D, LYS47D, LYS77A, LYS77D, LYS78D, PRO61D, PRO73A, SER58D, SER80A, THR101A, THR94A, TRP99A, VAL35D, VAL36D, VAL76A
• B-C: ALA275C, ALA308C, ARG244B, ASN131B, ASN270C, ASP259C, ASP268B, ASP301C, GLN130B, GLN235B, GLN267C, GLN276C, GLN285C, GLU228B, GLU229B, GLU230B, GLU234B, GLU241B, GLU254C, GLU284C, GLU288C, GLU305C, GLY129B, GLY231B, GLY286C, GLY306C, ILE236B, ILE271C, ILE273C, ILE277C, ILE303C, LEU251C, LEU307C, LYS135B, LYS237B, LYS263C, LYS287C, LYS302C, LYS309C, PHE252C, PHE278C, PRO233B, PRO249C, PRO272C, SER250C, SER255C, THR227B, THR232B, THR238B, THR264B, TYR274C, TYR298C, VAL240B, VAL253C
• B-D: ALA283B, ALA283D, ALA308B, ALA308D, ASN172D, ASP178B, ASP178D, ASP290B, ASP290D, ASP301B, ASP301D, ASP52B, ASP52D, GLN285B, GLN285D, GLU175B, GLU175D, GLU186B, GLU186D, GLU284D, GLU288B, GLU288D, GLU305B, GLU305D, GLY286B, GLY286D, GLY289B, GLY289D, LEU183B, LEU183D, LYS171B, LYS171D, LYS179B, LYS179D, LYS182B, LYS182D, LYS185B, LYS185D, LYS190B, LYS190D, LYS193B, LYS193D, LYS287B, LYS287D, LYS297B, LYS297D, LYS302B, LYS302D, LYS309B, LYS309D, PHE168B, PHE168D, SER291B, SER291D, SER294B, SER294D, TYR293B, TYR293D, TYR298B, TYR298D