2BOY

crystal structure of 3-chlorocatechol 1,2-dioxygenase from rhodococcus opacus 1cp

• Total interactions analyzed: 28
• Total true interactions: 14
• Strongest Interaction:
  • Chains: D-H
  • Int. Res.: 160
  • Norm. En. per Res.: -5.4672
• Hub Node: B(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-C	0.0	0.0	-1.4007	-1.4007	10	0	0	178	0	5	6
A-F	0.0	0.0	-0.0923	-0.0923	4	0	0	24	0	4	2
B-F	0.0	31.8316	-19.8935	11.9381	20	0	0	363	0	9	13
B-G	0.0	13.1984	-101.418	-88.2196	74	1	1	4787	0	20	22
B-H	0.0	0.0	-26.5314	-26.5314	29	1	0	1242	0	4	3
C-D	-20.7779	-15.6573	-79.7135	-116.1487	58	3	1	3435	4	22	23
C-F	0.0	2.7367	-110.937	-108.2003	66	1	1	5132	0	21	24
D-F	-2.2724	0.0	-3.4178	-5.6902	7	0	0	111	0	3	5
D-G	0.0	0.0	-0.087	-0.087	3	0	0	30	0	1	2
D-H	-82.0571	-154.7142	-637.985	-874.7564	160	20	34	25041	10	34	30
E-G	0.0	23.2983	-0.5923	22.706	6	0	0	72	0	7	4
F-G	0.0	0.0	-0.7694	-0.7694	7	0	0	59	0	6	7
F-H	-4.8505	3.2439	-6.0013	-7.608	6	0	0	268	0	4	4
G-H	0.0	0.0	-0.027	-0.027	2	0	0	2	0	0	0

Interface residues

• A-C: ARG95C, ASP142C, ASP4A, ASP97C, GLY11A, LEU140C, PRO138C, PRO141C, THR139C, THR3A
• A-F: ARG68A, GLY200F, VAL254A, VAL254F
• B-F: ALA182B, ARG95B, ASN222B, ASP233F, ASP96B, ASP97B, GLU211F, HIS57B, LEU178B, LEU179B, LEU229F, LEU230F, LEU232F, PHE54B, SER231F, SER246F, TRP184B, TYR1F, VAL220B, VAL53B
• B-G: ALA197B, ALA83B, ALA83G, ARG146B, ARG146G, ARG150B, ARG160G, ARG95G, ASP123B, ASP142B, ASP142G, ASP96G, ASP97G, GLN75B, GLU199B, GLU202B, GLU85B, GLU85G, GLU98G, GLY147G, GLY82B, GLY82G, ILE136B, ILE14G, ILE17G, ILE195B, ILE196B, ILE80B, ILE88G, LEU121B, LEU122B, LEU140G, LEU144G, LEU204B, LEU38G, LEU51G, LEU86B, LEU86G, LYS148B, LYS148G, LYS198B, MET92G, MET94G, PHE135B, PHE135G, PHE145G, PHE50G, PHE79B, PRO138B, PRO138G, PRO141B, PRO141G, PRO48B, PRO77B, PRO81B, PRO84B, PRO84G, PRO89G, PRO93G, SER134B, SER134G, SER203B, SER87G, THR139G, THR205B, THR91G, TRP47B, TRP47G, TYR143B, TYR143G, TYR1B, TYR201B, TYR78B, TYR90G
• B-H: ALA177B, ALA180B, ALA181B, ALA182B, ALA186B, ALA33B, ASN172B, ASN212H, ASP219H, GLN214H, GLU211H, GLY173B, GLY176B, GLY183B, GLY213H, GLY217H, HIS185B, HIS185H, LEU178B, LEU179B, LYS171B, LYS44B, PHE210H, PRO170B, SER218H, THR216H, TRP184B, TRP215H, TRP37B
• C-D: ALA118C, ALA237C, ALA64D, ARG106C, ARG150C, ARG156C, ARG160C, ASN154C, ASN212D, ASN67D, ASP119C, ASP152C, ASP219D, ASP233D, GLN214D, GLN71D, GLU153C, GLU211D, GLU227D, GLU236C, GLU236D, GLU244C, GLU65D, GLY155C, GLY213D, GLY217D, GLY69D, HIS242C, ILE104C, ILE235C, ILE88C, LEU228D, LEU229D, LEU230D, LEU232D, LYS225D, LYS234D, LYS248D, PHE157C, PHE210D, PHE243D, PRO189D, PRO226D, PRO89C, SER218D, SER231D, SER70D, SER72D, SER87C, THR151C, THR158C, THR216D, THR250D, TRP215D, TYR209D, TYR247D, TYR90C, VAL224D
• C-F: ALA197C, ALA83C, ALA83F, ARG146C, ARG146F, ARG150C, ARG160F, ARG95F, ASN45C, ASP123C, ASP142C, ASP142F, ASP96F, ASP97F, GLN75C, GLU199C, GLU202C, GLU85C, GLU85F, GLU98F, GLY147F, GLY82C, GLY82F, ILE136C, ILE195C, ILE196C, ILE80C, ILE88F, LEU121C, LEU122C, LEU140F, LEU144F, LEU204C, LEU51C, LEU86C, LEU86F, LYS148C, LYS148F, LYS198C, MET92F, MET94F, PHE135C, PHE135F, PHE145F, PHE79C, PRO138F, PRO141C, PRO141F, PRO48C, PRO77C, PRO81C, PRO84C, PRO84F, PRO89F, PRO93F, SER134F, SER203C, SER87F, THR139F, THR205C, THR91F, TRP47C, TYR143C, TYR143F, TYR201C, TYR78C
• D-F: ARG156F, ASN154F, ASP23D, GLU153F, GLU24D, PRO116F, VAL20D
• D-G: ARG5G, SER2G, VAL254D
• D-H: ALA15D, ALA15H, ALA16D, ALA16H, ALA177D, ALA177H, ALA180D, ALA180H, ALA181D, ALA181H, ALA182D, ALA182H, ALA19D, ALA19H, ALA58D, ALA58H, ALA63D, ALA63H, ALA64D, ALA64H, ARG5D, ARG5H, ASN18D, ASN18H, ASN222D, ASN222H, ASN45D, ASN45H, ASN67H, ASN8D, ASN8H, ASP23D, ASP23H, ASP4D, ASP4H, ASP52D, ASP52H, GLN75D, GLN75H, GLU24D, GLU24H, GLU30D, GLU30H, GLU43D, GLU43H, GLU46D, GLU46H, GLU56D, GLU56H, GLU60D, GLU60H, GLU65D, GLU65H, GLY11D, GLY11H, GLY183D, GLY183H, GLY36D, GLY36H, GLY42D, GLY42H, GLY76D, GLY76H, GLY7D, GLY7H, HIS57D, HIS57H, ILE14D, ILE14H, ILE17D, ILE17H, ILE21D, ILE21H, ILE39D, ILE39H, ILE59D, ILE59H, ILE74D, ILE74H, ILE9D, ILE9H, LEU178D, LEU178H, LEU179D, LEU179H, LEU38D, LEU38H, LEU49D, LEU49H, LEU51D, LEU51H, LYS12D, LYS12H, LYS225H, LYS22D, LYS22H, LYS25D, LYS25H, LYS32D, LYS32H, MET13D, MET13H, PHE50D, PHE50H, PHE54D, PHE54H, PHE55D, PHE55H, PRO48D, PRO48H, PRO77D, PRO77H, SER27D, SER27H, SER29D, SER29H, SER2D, SER2H, SER34D, SER34H, SER40D, SER40H, SER61D, SER61H, SER66D, SER66H, SER72D, SER72H, SER73D, SER73H, THR205D, THR205H, THR35D, THR35H, THR3D, THR3H, THR6D, THR6H, TRP184D, TRP184H, TRP37D, TRP37H, TRP47D, TRP47H, TYR28D, TYR28H, TYR31D, TYR31H, VAL10D, VAL10H, VAL20D, VAL20H, VAL26D, VAL26H, VAL41D, VAL41H, VAL53D, VAL53H, VAL62D, VAL62H
• E-G: ASP23G, GLU199E, GLU24G, GLY200E, LYS25G, VAL254E
• F-G: ALA118G, ARG150G, ASP119G, ILE235F, LYS198G, LYS234F, PRO241F
• F-H: ASN154F, ASN8H, ASP152F, ASP4H, GLU153F, LYS12H
• G-H: GLU65G, TYR1H