3B7M

crystal structure of a meso-active thermo-stable cellulase (mt cel12a) derived by making non-contiguous mutations in the active surface of the cel12a cellulase of rhodothermus marinus

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 69
  • Norm. En. per Res.: -4.9181
• 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	-17.1246	0.0	-230.503	-247.6276	114	15	1	9184	4	16	12
A-C	0.0	0.0	-21.8082	-21.8082	14	0	1	510	0	1	2
A-D	-94.5231	-39.3118	-210.214	-344.0489	71	18	0	6890	4	13	11
B-C	-99.0456	-54.6633	-185.643	-339.3519	69	18	0	6769	4	13	11
B-D	0.0	0.0	-21.8746	-21.8746	11	0	1	471	0	1	1
C-D	-49.8711	0.0	-249.831	-299.7021	111	9	1	9315	4	16	12

Interface residues

• A-B: ALA101A, ALA101B, ALA102A, ALA102B, ALA113A, ALA15B, ALA28B, ALA58A, ALA58B, ALA65A, ALA65B, ARG12A, ARG12B, ARG185A, ARG185B, ARG18A, ARG18B, ARG70A, ARG70B, ARG71A, ARG71B, ASN103A, ASN103B, ASN105A, ASN105B, ASN23A, ASN23B, ASN24A, ASN24B, ASN61A, ASN61B, ASP10A, ASP10B, ASP112A, ASP112B, ASP97B, GLN194A, GLN194B, GLN63A, GLN63B, GLN68A, GLN68B, GLN8A, GLN8B, GLU114B, GLU187A, GLU187B, GLU198B, GLU29B, GLU74A, GLU74B, GLY111A, GLY16A, GLY16B, GLY17A, GLY17B, GLY27A, GLY27B, GLY7A, GLY7B, HIS106A, HIS106B, ILE62B, LEU191A, LEU5A, LEU5B, MET152A, MET152B, PHE100A, PHE99A, PHE99B, PRO104A, PRO104B, PRO60B, PRO67A, PRO67B, PRO69A, PRO69B, SER110B, SER192A, SER192B, SER22A, SER22B, THR108A, THR108B, THR11A, THR11B, THR13A, THR13B, THR20A, THR20B, TRP188A, TRP188B, TRP26A, TRP26B, TRP9A, TRP9B, TYR109A, TYR109B, TYR189A, TYR189B, TYR19A, TYR19B, TYR59A, TYR59B, VAL107A, VAL107B, VAL14A, VAL14B, VAL21A, VAL21B, VAL25A, VAL25B, VAL56B
• A-C: ALA151A, ALA151C, ASN149C, ASP112C, ASP148C, GLY111A, GLY150A, GLY150C, HIS106A, MET152C, SER110A, THR108A, TYR109A, VAL107A
• A-D: ALA147A, ALA147D, ALA28A, ALA28D, ALA57A, ALA57D, ARG131A, ARG131D, ARG91A, ARG91D, ASN149A, ASN149D, ASN52A, ASN52D, ASN54A, ASN54D, ASN55A, ASN55D, ASN93D, ASP124A, ASP124D, ASP148A, ASP148D, ASP51A, ASP51D, GLU29A, GLU29D, GLU49A, GLU49D, GLY123A, GLY123D, GLY129A, GLY129D, GLY27A, GLY27D, GLY53A, GLY53D, HIS50A, HIS50D, ILE128A, ILE128D, LYS121A, MET126A, MET126D, PHE200A, PHE200D, PRO127A, PRO127D, SER130A, SER130D, THR201A, THR201D, THR30A, THR30D, TRP118A, TRP118D, TRP145A, TRP145D, TRP26A, TRP26D, TYR146A, TYR146D, TYR183A, VAL125A, VAL125D, VAL132A, VAL132D, VAL154A, VAL154D, VAL56A, VAL56D
• B-C: ALA147B, ALA147C, ALA28B, ALA28C, ALA57B, ALA57C, ARG131B, ARG131C, ARG91B, ARG91C, ASN149B, ASN149C, ASN52B, ASN52C, ASN54B, ASN54C, ASN55B, ASN55C, ASN93B, ASN93C, ASP124B, ASP124C, ASP148B, ASP148C, ASP51B, ASP51C, GLU29B, GLU29C, GLU49B, GLU49C, GLY123B, GLY123C, GLY129B, GLY129C, GLY27B, GLY27C, GLY53B, GLY53C, HIS50B, HIS50C, ILE128B, ILE128C, MET126B, MET126C, PHE200B, PHE200C, PRO127B, PRO127C, SER130B, SER130C, THR201B, THR201C, THR30B, THR30C, TRP118B, TRP118C, TRP145B, TRP145C, TRP26B, TRP26C, TYR146B, TYR146C, VAL125B, VAL125C, VAL132C, VAL154B, VAL154C, VAL56B, VAL56C
• B-D: ALA151B, ALA151D, ASN149B, ASP148B, GLY150B, GLY150D, MET152B, SER110D, THR108D, TYR109D, VAL107D
• C-D: ALA101C, ALA101D, ALA102C, ALA102D, ALA113D, ALA58C, ALA65C, ALA65D, ARG12C, ARG12D, ARG185D, ARG18C, ARG18D, ARG70C, ARG70D, ARG71C, ARG71D, ASN103C, ASN103D, ASN105C, ASN105D, ASN23C, ASN23D, ASN24C, ASN24D, ASN61C, ASN61D, ASP10C, ASP10D, ASP112C, ASP112D, ASP97C, GLN194C, GLN194D, GLN63C, GLN63D, GLN68C, GLN68D, GLN8C, GLN8D, GLU114C, GLU187C, GLU187D, GLU198C, GLU74C, GLU74D, GLY111C, GLY111D, GLY16C, GLY16D, GLY17C, GLY17D, GLY27C, GLY7C, GLY7D, HIS106C, HIS106D, ILE62C, ILE62D, LEU191D, LEU5C, LEU5D, MET152C, MET152D, PHE100D, PHE64D, PHE99C, PHE99D, PRO104C, PRO104D, PRO60C, PRO67C, PRO67D, PRO69C, PRO69D, SER110C, SER192C, SER192D, SER22C, SER22D, THR108C, THR108D, THR11C, THR11D, THR13C, THR13D, THR20C, THR20D, TRP188C, TRP188D, TRP26C, TRP26D, TRP9C, TRP9D, TYR109C, TYR109D, TYR189C, TYR189D, TYR19C, TYR19D, TYR59C, TYR59D, VAL107C, VAL107D, VAL14C, VAL14D, VAL21C, VAL21D, VAL25C, VAL25D, VAL56C