2F99

crystal structure of the polyketide cyclase aknh with bound substrate and product analogue: implications for catalytic mechanism and product stereoselectivity.

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 135
  • Norm. En. per Res.: -6.0273
• 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	-66.6256	-211.6658	-479.921	-758.2124	132	14	3	15426	18	65	45
A-C	-30.3694	-38.5022	-119.06	-187.9315	60	2	0	4803	4	27	23
A-D	0.0	31.3569	-12.564	18.7929	12	0	0	413	0	4	6
B-C	0.0	30.5531	-11.7671	18.786	12	0	0	399	0	4	6
B-D	-26.5655	-32.0037	-116.081	-174.6501	61	2	0	4795	4	29	24
C-D	-73.9839	-247.2861	-492.409	-813.679	135	13	3	15654	22	65	49

Interface residues

• A-B: ALA74A, ALA74B, ALA79A, ALA79B, ARG120A, ARG120B, ARG130A, ARG130B, ARG43A, ARG43B, ARG73A, ARG73B, ARG78A, ARG78B, ARG80A, ARG80B, ASN33A, ASN33B, ASP121A, ASP121B, ASP124A, ASP124B, ASP75A, ASP75B, GLN105A, GLN105B, GLN126A, GLN126B, GLU104A, GLU104B, GLU134A, GLU134B, GLU138A, GLU138B, GLU140A, GLU140B, GLU30A, GLU30B, GLU38A, GLU38B, GLU71A, GLU71B, GLU72A, GLU72B, GLY103A, GLY103B, GLY127A, GLY127B, GLY133A, GLY133B, GLY35A, GLY35B, GLY93A, GLY93B, HIS107A, HIS107B, HIS110A, HIS110B, HIS117A, HIS117B, HIS118A, HIS118B, HIS119A, HIS119B, HIS141A, HIS141B, ILE106A, ILE106B, ILE116B, ILE5A, ILE5B, ILE70A, ILE70B, LEU108A, LEU108B, LEU109A, LEU109B, LEU132A, LEU132B, LEU37A, LEU37B, LEU81A, LEU81B, LEU83A, LEU83B, MET32A, MET32B, MET91A, MET91B, MET94A, MET94B, PHE111A, PHE111B, PHE39A, PHE39B, PRO123A, PRO123B, PRO135A, PRO135B, PRO137A, PRO137B, PRO34A, PRO34B, SER41B, THR128A, THR128B, THR139A, THR139B, THR36A, THR36B, THR40A, THR40B, TRP122A, TRP122B, TRP136A, TRP136B, TRP76A, TRP76B, TYR125A, TYR125B, TYR129A, TYR129B, TYR31A, TYR31B, VAL112A, VAL112B, VAL77A, VAL77B, VAL82A, VAL82B, VAL92A, VAL92B
• A-C: ARG130A, ARG130C, ARG64A, ARG64C, ARG80A, ARG80C, ARG86A, ARG86C, ARG99A, ARG99C, ASP124A, ASP124C, GLN105A, GLN105C, GLN126A, GLN126C, GLN131A, GLN131C, GLU104A, GLU104C, GLU134A, GLU134C, GLU66A, GLU66C, GLU67A, GLU67C, GLY103A, GLY103C, GLY127A, GLY127C, GLY133A, GLY133C, GLY69A, GLY69C, GLY85A, GLY85C, ILE106A, ILE106C, LEU100A, LEU100C, LEU132A, LEU132C, LEU81A, LEU81C, LEU83A, LEU83C, PHE101A, PHE101C, SER102A, SER102C, THR128A, THR128C, TYR129A, TYR129C, TYR84A, TYR84C, VAL68A, VAL68C, VAL82A, VAL82C
• A-D: ARG130A, ARG130D, ARG80A, ARG80D, ASP124A, ASP124D, GLN126A, GLN126D, GLU134A, GLU134D, GLY127A, GLY127D
• B-C: ARG130B, ARG130C, ARG80B, ARG80C, ASP124B, ASP124C, GLN126B, GLN126C, GLU134B, GLU134C, GLY127B, GLY127C
• B-D: ARG130B, ARG130D, ARG64B, ARG64D, ARG80B, ARG80D, ARG86B, ARG86D, ARG99B, ARG99D, ASP124B, ASP124D, GLN105B, GLN105D, GLN126B, GLN126D, GLN131B, GLN131D, GLU104B, GLU104D, GLU134B, GLU134D, GLU66B, GLU66D, GLU67B, GLU67D, GLY103B, GLY103D, GLY127B, GLY127D, GLY133B, GLY133D, GLY69B, GLY69D, GLY85B, GLY85D, ILE106B, ILE106D, ILE70B, LEU100B, LEU100D, LEU132B, LEU132D, LEU81B, LEU81D, LEU83B, LEU83D, PHE101B, PHE101D, SER102B, SER102D, THR128B, THR128D, TYR129B, TYR129D, TYR84B, TYR84D, VAL68B, VAL68D, VAL82B, VAL82D
• C-D: ALA74C, ALA74D, ALA79C, ALA79D, ARG120C, ARG120D, ARG130C, ARG130D, ARG142D, ARG43C, ARG43D, ARG73C, ARG73D, ARG78C, ARG78D, ARG80C, ARG80D, ASN33C, ASN33D, ASP121C, ASP121D, ASP124C, ASP124D, ASP75C, ASP75D, GLN105C, GLN105D, GLN126C, GLN126D, GLU104C, GLU104D, GLU134C, GLU134D, GLU138C, GLU138D, GLU140C, GLU140D, GLU30C, GLU30D, GLU38C, GLU38D, GLU71C, GLU71D, GLU72C, GLU72D, GLY103C, GLY103D, GLY127C, GLY127D, GLY133C, GLY133D, GLY35C, GLY35D, GLY93C, GLY93D, HIS107C, HIS107D, HIS110C, HIS110D, HIS117C, HIS117D, HIS118C, HIS118D, HIS119C, HIS119D, HIS141C, HIS141D, ILE106C, ILE106D, ILE116C, ILE116D, ILE5C, ILE5D, ILE70C, ILE70D, LEU108C, LEU108D, LEU109C, LEU109D, LEU132C, LEU132D, LEU37C, LEU37D, LEU81C, LEU81D, LEU83C, LEU83D, MET32C, MET32D, MET91C, MET91D, MET94C, MET94D, PHE111C, PHE111D, PHE39C, PHE39D, PRO123C, PRO123D, PRO135C, PRO135D, PRO137C, PRO137D, PRO34C, PRO34D, SER41D, THR128C, THR128D, THR139C, THR139D, THR36C, THR36D, THR40C, THR40D, TRP122C, TRP122D, TRP136C, TRP136D, TRP54C, TRP76C, TRP76D, TYR125C, TYR125D, TYR129C, TYR129D, TYR31C, TYR31D, VAL112C, VAL112D, VAL77C, VAL77D, VAL82C, VAL82D, VAL92C, VAL92D