3MJI

activation of catalytic cysteine without a base in a mutant penicillin acylase precursor

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 264
  • Norm. En. per Res.: -4.4251
• 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	-55.4171	-19.1011	-331.354	-405.8721	108	10	11	14296	0	24	3
A-C	-2.3813	0.0	-93.1344	-95.5157	48	6	0	3138	0	6	9
A-D	-247.0223	-29.9676	-890.744	-1167.7339	270	37	13	34796	2	45	59
B-C	-236.6728	-32.3349	-899.23	-1168.2378	264	36	15	35072	3	47	59
B-D	0.0	1.0427	-94.2195	-93.1768	48	0	0	3232	0	6	10
C-D	-53.6583	-15.3349	-322.223	-391.2163	107	10	10	14301	0	24	4

Interface residues

• A-B: ALA191A, ALA191B, ALA217A, ALA217B, ALA236A, ALA236B, ARG190A, ARG190B, ASN188A, ASN188B, ASN198B, ASP202A, ASP202B, ASP207A, ASP207B, ASP209A, ASP209B, GLN186A, GLN186B, GLN201A, GLN201B, GLU183A, GLU183B, GLY174A, GLY174B, GLY194A, GLY194B, GLY206A, GLY206B, GLY214A, GLY214B, GLY218A, GLY218B, GLY219A, GLY219B, GLY221A, GLY221B, HIS185A, HIS185B, ILE173A, ILE173B, ILE193A, ILE193B, ILE203A, ILE203B, LEU189A, LEU189B, LEU208A, LEU208B, LEU210A, LEU210B, LEU220A, LEU220B, LEU222A, LEU222B, LEU233A, LEU233B, LYS171A, LYS171B, LYS239A, LYS239B, LYS240A, LYS240B, LYS244A, MET204A, MET204B, MET205A, MET205B, PHE213A, PHE213B, PHE232A, PHE232B, PRO197A, PRO197B, PRO199A, PRO199B, PRO200A, PRO200B, PRO212A, PRO212B, PRO223A, PRO223B, THR172A, THR172B, THR187A, THR187B, THR196A, THR196B, THR211A, THR211B, TRP184A, TRP184B, TRP238A, TRP238B, TYR182A, TYR182B, TYR192A, TYR192B, TYR237A, TYR237B, TYR241A, TYR241B, VAL175A, VAL175B, VAL195A, VAL195B, VAL235A, VAL235B
• A-C: ALA191A, ALA191C, ALA230A, ALA230C, ALA87A, ALA87C, ARG190A, ARG190C, ASN188A, ASN188C, ASP225A, ASP225C, GLN186A, GLN186C, GLU183A, GLU183C, GLY181A, GLY181C, GLY221A, GLY221C, HIS185A, HIS185C, LEU189A, LEU189C, LEU233A, LEU233C, PHE89A, PHE89C, PRO180A, PRO180C, PRO223A, PRO223C, PRO228A, PRO228C, SER179A, SER179C, SER229A, SER229C, THR187A, THR187C, THR227A, THR227C, THR88A, THR88C, TRP184A, TRP184C, TYR192A, TYR192C
• A-D: ALA217A, ALA217D, ALA230A, ALA230D, ALA245D, ALA304A, ALA304D, ALA309A, ALA309D, ALA87A, ALA87D, ARG231A, ARG231D, ARG234A, ARG234D, ARG301A, ARG301D, ARG324A, ARG324D, ASN178A, ASN178D, ASN188A, ASN188D, ASN198A, ASN198D, ASN247D, ASN254A, ASN254D, ASN263A, ASN263D, ASN272A, ASN272D, ASN291A, ASN291D, ASN299A, ASN299D, ASN311A, ASN311D, ASN332A, ASN332D, ASP202A, ASP202D, ASP225A, ASP225D, ASP23A, ASP23D, ASP277A, ASP277D, ASP298A, ASP298D, ASP323A, ASP323D, ASP327A, ASP327D, GLN201A, GLN201D, GLN215A, GLN215D, GLN326A, GLN326D, GLN330A, GLN330D, GLN333A, GLN333D, GLU243A, GLU243D, GLU248A, GLU248D, GLU250A, GLU250D, GLU273A, GLU273D, GLU310A, GLU310D, GLU321A, GLU321D, GLY181A, GLY181D, GLY214A, GLY214D, GLY216A, GLY216D, GLY218A, GLY218D, GLY219A, GLY219D, GLY221A, GLY221D, GLY224A, GLY224D, GLY267A, GLY267D, GLY274A, GLY274D, GLY3A, GLY3D, HIS185A, HIS185D, HIS257A, HIS257D, ILE258A, ILE258D, ILE264A, ILE264D, ILE280A, ILE280D, ILE302A, ILE302D, ILE318A, ILE318D, ILE328A, ILE328D, ILE34A, ILE34D, LEU220A, LEU220D, LEU222A, LEU222D, LEU255A, LEU255D, LEU259A, LEU259D, LEU270A, LEU270D, LEU296A, LEU296D, LEU2A, LEU2D, LEU307A, LEU307D, LEU331A, LEU331D, LYS239A, LYS239D, LYS240A, LYS240D, LYS244A, LYS244D, LYS246D, LYS266A, LYS266D, LYS275A, LYS275D, LYS290D, LYS295A, LYS295D, LYS325A, LYS325D, LYS329A, LYS329D, MET1A, MET1D, MET308A, MET308D, MET60A, PHE213A, PHE213D, PHE226A, PHE226D, PHE24A, PHE24D, PHE256A, PHE256D, PHE294A, PHE294D, PHE320A, PHE320D, PHE89A, PHE89D, PRO180A, PRO180D, PRO197A, PRO197D, PRO199A, PRO199D, PRO200A, PRO200D, PRO212A, PRO212D, PRO223A, PRO223D, PRO228A, PRO228D, PRO265A, PRO265D, SER179A, SER179D, SER229A, SER229D, SER260A, SER260D, SER261A, SER261D, SER289D, SER300A, SER300D, SER303A, SER303D, SER306A, SER306D, THR177A, THR196A, THR196D, THR211A, THR211D, THR227A, THR227D, THR242A, THR242D, THR249A, THR249D, THR253A, THR253D, THR25A, THR25D, THR271A, THR271D, THR276A, THR276D, THR279A, THR279D, THR282A, THR282D, THR319A, THR319D, THR88A, THR88D, TRP184A, TRP184D, TRP238A, TRP238D, TRP322A, TRP322D, TYR237A, TYR237D, TYR241A, TYR241D, TYR278A, TYR278D, TYR281A, TYR281D, TYR292A, TYR292D, TYR293A, TYR293D, TYR297A, TYR297D, TYR85A, TYR85D, TYR86A, TYR86D, VAL195A, VAL195D, VAL235A, VAL235D, VAL252A, VAL252D, VAL262A, VAL262D, VAL268A, VAL268D, VAL269A, VAL269D, VAL305A, VAL305D, VAL32A, VAL32D, VAL334A, VAL58A, VAL58D
• B-C: ALA217B, ALA217C, ALA230B, ALA230C, ALA304B, ALA304C, ALA309B, ALA309C, ALA87B, ALA87C, ARG231B, ARG231C, ARG234B, ARG234C, ARG301B, ARG301C, ARG324B, ARG324C, ASN178B, ASN178C, ASN188B, ASN188C, ASN198B, ASN198C, ASN254B, ASN254C, ASN263B, ASN263C, ASN272B, ASN272C, ASN291B, ASN291C, ASN299B, ASN299C, ASN311B, ASN311C, ASN332B, ASN332C, ASP202B, ASP202C, ASP225B, ASP225C, ASP23B, ASP23C, ASP277B, ASP277C, ASP298B, ASP298C, ASP323B, ASP323C, ASP327B, ASP327C, GLN201B, GLN201C, GLN215B, GLN215C, GLN326B, GLN326C, GLN330B, GLN330C, GLN333B, GLN333C, GLU243B, GLU243C, GLU248B, GLU248C, GLU250B, GLU250C, GLU273B, GLU273C, GLU310B, GLU310C, GLU321B, GLU321C, GLY181B, GLY181C, GLY214B, GLY214C, GLY216B, GLY216C, GLY218B, GLY218C, GLY219B, GLY219C, GLY221B, GLY221C, GLY224B, GLY224C, GLY267B, GLY267C, GLY274B, GLY274C, GLY3B, GLY3C, HIS185B, HIS185C, HIS257B, HIS257C, ILE258B, ILE258C, ILE264B, ILE264C, ILE280B, ILE280C, ILE302B, ILE302C, ILE318B, ILE318C, ILE328B, ILE328C, ILE34B, ILE34C, LEU220B, LEU220C, LEU222B, LEU222C, LEU255B, LEU259B, LEU259C, LEU270B, LEU270C, LEU296B, LEU296C, LEU2B, LEU2C, LEU307B, LEU307C, LEU331B, LEU331C, LYS239B, LYS239C, LYS240B, LYS240C, LYS244B, LYS244C, LYS246C, LYS266B, LYS266C, LYS275B, LYS275C, LYS290C, LYS295B, LYS295C, LYS325B, LYS325C, LYS329B, LYS329C, MET308B, MET308C, PHE213B, PHE213C, PHE226B, PHE226C, PHE24B, PHE24C, PHE256B, PHE256C, PHE294B, PHE294C, PHE320B, PHE320C, PHE89B, PHE89C, PRO180B, PRO180C, PRO197B, PRO197C, PRO199B, PRO199C, PRO200B, PRO200C, PRO212B, PRO212C, PRO223B, PRO223C, PRO228B, PRO228C, PRO265B, PRO265C, SER179B, SER179C, SER229B, SER229C, SER260B, SER260C, SER261B, SER261C, SER289C, SER300B, SER300C, SER303B, SER303C, SER306B, SER306C, SER4C, THR177C, THR196B, THR196C, THR211B, THR211C, THR227B, THR227C, THR242B, THR242C, THR249B, THR249C, THR253B, THR253C, THR25B, THR25C, THR271B, THR271C, THR276B, THR276C, THR279B, THR279C, THR282B, THR282C, THR319B, THR319C, THR88B, THR88C, TRP184B, TRP184C, TRP238B, TRP238C, TRP322B, TRP322C, TYR237B, TYR237C, TYR241B, TYR241C, TYR278B, TYR278C, TYR281B, TYR281C, TYR292B, TYR292C, TYR293B, TYR293C, TYR297B, TYR297C, TYR85B, TYR85C, TYR86B, TYR86C, VAL195B, VAL195C, VAL235C, VAL252B, VAL252C, VAL262B, VAL262C, VAL268B, VAL268C, VAL269B, VAL269C, VAL305B, VAL305C, VAL32B, VAL32C, VAL334B, VAL58B, VAL58C
• B-D: ALA191B, ALA191D, ALA230B, ALA230D, ALA87B, ALA87D, ARG190B, ARG190D, ASN188B, ASN188D, ASP225B, ASP225D, GLN186B, GLN186D, GLU183B, GLU183D, GLY181B, GLY181D, GLY221B, GLY221D, HIS185B, HIS185D, LEU189B, LEU189D, LEU233B, LEU233D, PHE89B, PHE89D, PRO180B, PRO180D, PRO223B, PRO223D, PRO228B, PRO228D, SER179B, SER179D, SER229B, SER229D, THR187B, THR187D, THR227B, THR227D, THR88B, THR88D, TRP184B, TRP184D, TYR192B, TYR192D
• C-D: ALA191C, ALA191D, ALA217C, ALA217D, ALA236C, ALA236D, ARG190C, ARG190D, ASN188C, ASN188D, ASN198C, ASN198D, ASP202C, ASP202D, ASP207C, ASP207D, ASP209C, ASP209D, GLN186C, GLN186D, GLN201C, GLN201D, GLY174C, GLY174D, GLY194C, GLY194D, GLY206C, GLY206D, GLY214C, GLY214D, GLY218C, GLY218D, GLY219C, GLY219D, GLY221C, GLY221D, HIS185C, HIS185D, ILE173C, ILE173D, ILE193C, ILE193D, ILE203C, ILE203D, LEU189C, LEU189D, LEU208C, LEU208D, LEU210C, LEU210D, LEU220C, LEU220D, LEU222C, LEU222D, LEU233C, LEU233D, LYS171C, LYS171D, LYS239C, LYS239D, LYS240C, LYS240D, LYS244D, MET204C, MET204D, MET205C, MET205D, PHE213C, PHE213D, PHE232C, PHE232D, PRO197C, PRO197D, PRO199C, PRO199D, PRO200C, PRO200D, PRO212C, PRO212D, PRO223C, PRO223D, THR172C, THR172D, THR187C, THR187D, THR196C, THR196D, THR211C, THR211D, TRP184C, TRP184D, TRP238C, TRP238D, TYR182C, TYR182D, TYR192C, TYR192D, TYR237C, TYR237D, TYR241C, TYR241D, VAL175C, VAL175D, VAL195C, VAL195D, VAL235C, VAL235D