3Q1L

crystals structure of aspartate beta-semialdehyde dehydrogenase from streptococcus pneumoniae with cysteamine bound covalently to cys 128

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 249
  • Norm. En. per Res.: -4.9647
• 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	-137.4104	-181.6589	-917.13	-1236.1993	249	37	31	34163	15	64	52
A-C	0.0	26.8973	-64.0403	-37.143	44	2	0	2576	0	25	23
C-D	-131.6057	-187.04	-916.206	-1234.8517	250	33	31	34068	16	63	51

Interface residues

• A-B: ALA156A, ALA156B, ALA187B, ALA202A, ALA202B, ALA205A, ALA205B, ALA238A, ALA238B, ALA241A, ALA241B, ALA251A, ALA251B, ALA286A, ALA286B, ALA293A, ALA293B, ALA296A, ALA296B, ALA313A, ALA313B, ARG148A, ARG148B, ARG170A, ARG170B, ARG173A, ARG173B, ARG245A, ARG245B, ARG306A, ARG306B, ARG308A, ARG308B, ASN177A, ASN177B, ASN204A, ASN204B, ASN215A, ASN215B, ASN295A, ASN295B, ASP147A, ASP147B, ASP178A, ASP178B, ASP184A, ASP184B, ASP195A, ASP195B, ASP210A, ASP210B, ASP214A, ASP214B, ASP216A, ASP216B, ASP235A, ASP235B, ASP283A, ASP283B, ASP284A, ASP284B, ASP310A, ASP310B, ASP312A, ASP312B, CYS183A, CYS183B, CYS243A, CYS243B, GLN155A, GLN155B, GLN169A, GLN169B, GLN208A, GLN208B, GLN288A, GLN288B, GLN292A, GLN292B, GLU171A, GLU171B, GLU174A, GLU174B, GLU220A, GLU220B, GLU221A, GLU221B, GLU254A, GLU254B, GLU259A, GLU259B, GLU314A, GLU314B, GLY179A, GLY179B, GLY194A, GLY194B, GLY305A, GLY305B, GLY316A, GLY316B, HIS198A, HIS198B, HIS252A, HIS252B, HIS287A, HIS287B, HIS318A, HIS318B, ILE149A, ILE149B, ILE150A, ILE150B, ILE165A, ILE165B, ILE201A, ILE201B, ILE209A, ILE209B, ILE237A, ILE237B, ILE246A, ILE246B, ILE258A, ILE258B, ILE266A, ILE266B, ILE289A, ILE289B, ILE294A, ILE294B, ILE307A, ILE307B, ILE317A, ILE317B, LEU172A, LEU172B, LEU176A, LEU176B, LEU185A, LEU185B, LEU190A, LEU190B, LEU206A, LEU206B, LEU249A, LEU249B, LEU311A, LEU311B, LYS181A, LYS181B, LYS196A, LYS196B, LYS197A, LYS197B, LYS226A, LYS226B, LYS229A, LYS229B, LYS270A, LYS270B, LYS309A, LYS309B, LYS315A, LYS315B, MET222A, MET222B, MET319A, MET319B, PHE203A, PHE203B, PHE212A, PHE212B, PRO182A, PRO182B, PRO191A, PRO191B, PRO200A, PRO200B, PRO207A, PRO207B, PRO247A, PRO247B, PRO291A, PRO291B, SER152A, SER152B, SER192A, SER192B, SER236A, SER236B, SER240A, SER240B, SER250A, SER250B, SER253A, SER253B, SER255A, SER255B, THR153A, THR153B, THR168A, THR168B, THR213A, THR213B, THR218A, THR218B, THR225A, THR225B, THR242A, THR242B, TRP320A, TRP320B, TYR154A, TYR154B, TYR199A, TYR199B, TYR217A, TYR217B, TYR219A, TYR219B, TYR257A, TYR257B, TYR290A, TYR290B, VAL151A, VAL151B, VAL157A, VAL157B, VAL175A, VAL175B, VAL211A, VAL211B, VAL239A, VAL239B, VAL244A, VAL244B, VAL248A, VAL248B, VAL256A, VAL256B, VAL285A, VAL285B, VAL297A, VAL297B, VAL321A, VAL321B, VAL322A, VAL322B
• A-C: ALA113A, ALA113C, ALA274A, ALA274C, ALA275A, ALA275C, ARG344A, ARG344C, ASP301A, ASP301C, GLU339A, GLU339C, GLU343A, GLU343C, GLY2A, GLY2C, GLY345A, GLY345C, HIS342A, HIS342C, ILE29A, ILE29C, LEU27A, LEU27C, LEU341A, LEU341C, LEU346A, LEU346C, LYS48A, PHE303A, PRO28A, PRO28C, SER25A, SER25C, THR26A, THR26C, THR340A, THR340C, TYR3A, TYR3C, VAL280A, VAL280C, VAL347A, VAL347C
• C-D: ALA156C, ALA156D, ALA187C, ALA187D, ALA202C, ALA202D, ALA205C, ALA205D, ALA238C, ALA238D, ALA241C, ALA241D, ALA251C, ALA251D, ALA286C, ALA286D, ALA293C, ALA293D, ALA296C, ALA296D, ALA313C, ALA313D, ARG148C, ARG148D, ARG170C, ARG170D, ARG173C, ARG173D, ARG245C, ARG245D, ARG306C, ARG306D, ARG308C, ARG308D, ASN177C, ASN177D, ASN204C, ASN204D, ASN215C, ASN215D, ASN295C, ASN295D, ASP147C, ASP147D, ASP178C, ASP178D, ASP184C, ASP184D, ASP195C, ASP195D, ASP210C, ASP210D, ASP214C, ASP214D, ASP216C, ASP216D, ASP235C, ASP235D, ASP283C, ASP283D, ASP284C, ASP284D, ASP310C, ASP310D, ASP312C, ASP312D, CYS183C, CYS183D, CYS243C, CYS243D, GLN155C, GLN155D, GLN169C, GLN169D, GLN208C, GLN208D, GLN288C, GLN288D, GLN292C, GLN292D, GLU171C, GLU171D, GLU174C, GLU174D, GLU220C, GLU220D, GLU221C, GLU221D, GLU254C, GLU254D, GLU259C, GLU259D, GLU314C, GLU314D, GLY179C, GLY179D, GLY194C, GLY194D, GLY305C, GLY305D, GLY316C, GLY316D, HIS198C, HIS198D, HIS252C, HIS252D, HIS287C, HIS287D, HIS318C, HIS318D, ILE149C, ILE149D, ILE150C, ILE150D, ILE165C, ILE165D, ILE201C, ILE201D, ILE209C, ILE209D, ILE237C, ILE237D, ILE246C, ILE246D, ILE258C, ILE258D, ILE266C, ILE266D, ILE289C, ILE289D, ILE294C, ILE294D, ILE307C, ILE307D, ILE317C, ILE317D, LEU172C, LEU172D, LEU176C, LEU176D, LEU185C, LEU185D, LEU190C, LEU190D, LEU206C, LEU206D, LEU249C, LEU249D, LEU311C, LEU311D, LYS181C, LYS181D, LYS196C, LYS196D, LYS197C, LYS197D, LYS226C, LYS226D, LYS229C, LYS229D, LYS270C, LYS270D, LYS309C, LYS309D, LYS315C, LYS315D, MET222C, MET222D, MET319C, MET319D, PHE203C, PHE203D, PHE212C, PHE212D, PRO182C, PRO182D, PRO191C, PRO191D, PRO200C, PRO200D, PRO207C, PRO207D, PRO247C, PRO247D, PRO291C, PRO291D, SER152C, SER152D, SER192C, SER192D, SER236C, SER236D, SER240C, SER240D, SER250C, SER250D, SER253C, SER253D, SER255C, SER255D, THR153C, THR153D, THR168C, THR168D, THR213C, THR213D, THR218C, THR218D, THR225C, THR225D, THR242C, THR242D, TRP320C, TRP320D, TYR154C, TYR154D, TYR199C, TYR199D, TYR217C, TYR217D, TYR219C, TYR219D, TYR257C, TYR257D, TYR290C, TYR290D, VAL151C, VAL151D, VAL157C, VAL157D, VAL175C, VAL175D, VAL211C, VAL211D, VAL239C, VAL239D, VAL244C, VAL244D, VAL248C, VAL248D, VAL256C, VAL256D, VAL285C, VAL285D, VAL297C, VAL297D, VAL321C, VAL321D, VAL322C, VAL322D