2IGA

structure of homoprotocatechuate 2,3-dioxygenase from b. fuscum in complex with reactive intermediates formed via in crystallo reaction with 4-nitrocatechol at low oxygen concentrations.

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 150
  • Norm. En. per Res.: -5.6472
• 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	-100.6127	-200.6797	-435.947	-737.2394	150	11	0	15644	20	72	71
A-C	-129.4139	-162.7386	-554.924	-847.0765	150	21	4	19059	20	53	59
A-D	-6.3297	-0.4694	-151.575	-158.3741	57	4	5	5287	0	26	28
B-C	-6.4513	-0.0437	-151.375	-157.87	59	6	5	5316	0	26	28
B-D	-129.8162	-141.1575	-534.798	-805.7717	150	15	3	18378	19	51	62
C-D	-135.4933	-161.2577	-441.966	-738.7169	150	17	0	15836	20	69	69

Interface residues

• A-B: ALA19A, ALA19B, ALA253A, ALA253B, ARG137A, ARG137B, ARG141A, ARG141B, ARG152A, ARG152B, ARG176A, ARG176B, ARG17A, ARG17B, ARG195A, ARG195B, ARG247A, ARG247B, ARG292A, ARG292B, ARG80A, ARG80B, ARG82A, ARG82B, ASN224A, ASN224B, ASN252A, ASN252B, ASN280A, ASN280B, ASP143A, ASP143B, ASP201B, ASP272A, ASP272B, ASP277A, ASP277B, ASP279A, ASP279B, ASP86A, ASP86B, CYS18A, CYS18B, GLN271A, GLN271B, GLN291A, GLN291B, GLU131A, GLU131B, GLU136A, GLU136B, GLU179A, GLU179B, GLU221A, GLU221B, GLU57A, GLU57B, GLU58A, GLU58B, GLY197A, GLY197B, GLY249A, GLY249B, GLY276A, GLY276B, HIS134A, HIS134B, HIS139A, HIS139B, HIS194A, HIS194B, HIS220A, HIS220B, HIS223A, HIS223B, HIS248A, HIS248B, ILE15B, ILE283A, ILE283B, ILE60A, ILE60B, LEU138A, LEU138B, LEU16A, LEU16B, LYS196A, LYS196B, LYS222A, LYS222B, MET140A, MET140B, PHE129A, PHE129B, PHE130A, PHE130B, PHE254A, PHE254B, PHE56A, PHE56B, PHE59A, PHE59B, PRO278A, PRO278B, PRO281A, PRO281B, PRO84A, PRO84B, SER251A, SER251B, THR132A, THR132B, THR178A, THR178B, THR198A, THR198B, THR219A, THR219B, THR270A, THR270B, THR275A, THR275B, THR282A, THR282B, THR83A, THR83B, TRP285A, TRP285B, TRP295A, TRP295B, TRP296A, TRP296B, TYR142A, TYR142B, TYR145A, TYR145B, TYR273A, TYR273B, TYR274A, TYR274B, VAL135A, VAL135B, VAL151A, VAL151B, VAL199A, VAL199B, VAL250A, VAL250B, VAL81A, VAL81B
• A-C: ALA234A, ALA234C, ALA344A, ALA344C, ALA355A, ALA355C, ARG236A, ARG236C, ARG240A, ARG240C, ARG243A, ARG243C, ARG247A, ARG247C, ARG292A, ARG292C, ARG343A, ARG343C, ASN224A, ASN224C, ASN252A, ASN252C, ASN286A, ASN286C, ASN290A, ASN290C, ASN298A, ASN298C, ASP230A, ASP230C, ASP239A, ASP239C, ASP289A, ASP289C, ASP294A, ASP294C, ASP346A, ASP346C, ASP348A, ASP348C, CYS229A, CYS229C, GLN227A, GLN227C, GLN271A, GLN271C, GLN291A, GLN291C, GLN354A, GLN354C, GLU221A, GLU221C, GLU242A, GLU242C, GLY233A, GLY233C, GLY244A, GLY244C, GLY246A, GLY246C, GLY249A, GLY249C, GLY297A, GLY297C, GLY349A, GLY349C, GLY353A, GLY353C, GLY358A, GLY358C, GLY362A, GLY362C, HIS223A, HIS223C, HIS248A, HIS248C, HIS288A, HIS288C, ILE225A, ILE225C, ILE226A, ILE226C, ILE228A, ILE228C, ILE237A, ILE237C, ILE241A, ILE241C, ILE258A, ILE258C, ILE334A, ILE334C, LEU235A, LEU235C, LEU256A, LEU256C, LEU259C, LEU361A, LEU361C, LYS222A, LYS222C, LYS231A, LYS231C, LYS357A, LYS357C, LYS360A, LYS360C, MET232A, MET232C, PHE254A, PHE254C, PHE341A, PHE341C, PHE359A, PHE359C, PRO245A, PRO245C, PRO299A, PRO299C, PRO302A, PRO302C, SER238A, SER238C, SER303A, SER303C, SER350A, SER350C, SER356A, SER356C, THR342A, THR342C, TRP285A, TRP285C, TRP295A, TRP295C, TRP296A, TRP296C, TRP304A, TRP304C, TYR255C, TYR257A, TYR257C, TYR305A, TYR305C, TYR351A, TYR351C, VAL300A, VAL300C, VAL301A, VAL301C
• A-D: ALA147A, ALA147D, ALA234A, ALA234D, ARG141A, ARG141D, ARG236A, ARG236D, ASN224A, ASN224D, ASP143A, ASP143D, ASP230A, ASP230D, ASP37A, ASP37D, CYS229A, CYS229D, GLN227A, GLN227D, GLU149A, GLU149D, GLU221A, GLU221D, GLY148A, GLY148D, GLY233A, GLY233D, HIS139A, HIS220A, HIS220D, HIS223A, HIS223D, ILE226A, ILE226D, ILE228A, ILE228D, LEU144A, LEU144D, LEU235A, LEU235D, LYS231A, LYS231D, MET140A, MET140D, MET232A, MET232D, PHE56A, PHE56D, SER146A, SER146D, TYR142A, TYR142D, TYR145A, TYR145D, VAL38A, VAL38D
• B-C: ALA147B, ALA147C, ALA234B, ALA234C, ARG141B, ARG141C, ARG236B, ARG236C, ASN224B, ASN224C, ASP143B, ASP143C, ASP230B, ASP230C, ASP37B, ASP37C, CYS229B, CYS229C, GLN227B, GLN227C, GLU149B, GLU149C, GLU221B, GLU221C, GLY148B, GLY148C, GLY233B, GLY233C, HIS139C, HIS220B, HIS220C, HIS223B, HIS223C, ILE226B, ILE226C, ILE228B, ILE228C, ILE237C, LEU144B, LEU144C, LEU235B, LEU235C, LYS222C, LYS231B, LYS231C, MET140B, MET140C, MET232B, MET232C, PHE56B, PHE56C, SER146B, SER146C, TYR142B, TYR142C, TYR145B, TYR145C, VAL38B, VAL38C
• B-D: ALA234B, ALA234D, ALA344B, ALA344D, ALA355B, ALA355D, ARG236B, ARG236D, ARG240B, ARG240D, ARG243B, ARG243D, ARG247B, ARG247D, ARG292B, ARG292D, ARG343B, ARG343D, ASN224B, ASN224D, ASN252B, ASN252D, ASN286B, ASN286D, ASN290B, ASN290D, ASN298B, ASN298D, ASP230B, ASP230D, ASP239B, ASP239D, ASP289B, ASP289D, ASP294B, ASP294D, ASP346B, ASP346D, ASP348B, ASP348D, CYS229B, CYS229D, GLN227B, GLN227D, GLN271D, GLN291B, GLN291D, GLN354B, GLN354D, GLU221B, GLU221D, GLU242B, GLU242D, GLY233B, GLY233D, GLY244B, GLY244D, GLY246B, GLY246D, GLY249B, GLY249D, GLY297B, GLY297D, GLY349B, GLY349D, GLY353B, GLY353D, GLY358B, GLY358D, GLY362B, GLY362D, HIS223B, HIS223D, HIS248B, HIS248D, HIS288B, HIS288D, ILE225B, ILE225D, ILE226B, ILE226D, ILE228B, ILE228D, ILE237B, ILE237D, ILE241B, ILE241D, ILE258B, ILE258D, ILE334B, ILE334D, LEU235B, LEU235D, LEU256B, LEU256D, LEU259B, LEU259D, LEU361B, LEU361D, LYS222B, LYS222D, LYS231B, LYS231D, LYS357B, LYS357D, LYS360B, LYS360D, MET232B, MET232D, PHE254B, PHE254D, PHE341B, PHE341D, PHE359B, PHE359D, PRO245B, PRO245D, PRO299B, PRO299D, PRO302B, PRO302D, SER238B, SER238D, SER303B, SER303D, SER350B, SER350D, SER356B, SER356D, THR342B, THR342D, TRP285B, TRP285D, TRP295B, TRP295D, TRP296B, TRP296D, TRP304B, TRP304D, TYR255D, TYR257B, TYR257D, TYR305B, TYR305D, TYR351B, TYR351D, VAL300B, VAL300D, VAL301B, VAL301D
• C-D: ALA19C, ALA19D, ALA253C, ALA253D, ARG137C, ARG137D, ARG141C, ARG141D, ARG152C, ARG152D, ARG176C, ARG176D, ARG17C, ARG17D, ARG195C, ARG195D, ARG247C, ARG247D, ARG292C, ARG292D, ARG80C, ARG80D, ARG82C, ARG82D, ASN224C, ASN224D, ASN252C, ASN252D, ASN280C, ASN280D, ASP143C, ASP143D, ASP201C, ASP272C, ASP272D, ASP277C, ASP277D, ASP279C, ASP279D, ASP294C, ASP294D, CYS18C, CYS18D, GLN271C, GLN271D, GLN291C, GLN291D, GLU131C, GLU131D, GLU136C, GLU136D, GLU179C, GLU179D, GLU221C, GLU221D, GLU57C, GLU57D, GLU58C, GLU58D, GLY197C, GLY197D, GLY249C, GLY249D, GLY276C, GLY276D, HIS134C, HIS134D, HIS139C, HIS139D, HIS194C, HIS194D, HIS220C, HIS220D, HIS223C, HIS223D, HIS248C, HIS248D, ILE225D, ILE283C, ILE283D, ILE60C, ILE60D, LEU138C, LEU138D, LEU16C, LEU16D, LYS196C, LYS196D, LYS222C, LYS222D, MET140C, MET140D, PHE129C, PHE129D, PHE130C, PHE130D, PHE254C, PHE254D, PHE56C, PHE56D, PHE59C, PHE59D, PRO278C, PRO278D, PRO281C, PRO281D, PRO84C, PRO84D, SER251C, SER251D, THR132C, THR132D, THR178C, THR178D, THR198C, THR198D, THR219C, THR219D, THR270C, THR270D, THR275C, THR275D, THR282C, THR282D, THR83C, THR83D, TRP285C, TRP285D, TRP295C, TRP295D, TRP296C, TRP296D, TYR142C, TYR142D, TYR145C, TYR145D, TYR273C, TYR273D, TYR274C, TYR274D, VAL135C, VAL135D, VAL151C, VAL151D, VAL199C, VAL199D, VAL250C, VAL250D, VAL81C, VAL81D