1N62

crystal structure of the mo,cu-co dehydrogenase (codh), n- butylisocyanide-bound state

• Total interactions analyzed: 15
• Total true interactions: 9
• Strongest Interaction:
  • Chains: D-E
  • Int. Res.: 201
  • Norm. En. per Res.: -4.7651
• 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	-126.2454	-102.8332	-696.183	-925.2615	207	30	11	26184	12	64	63
A-C	-17.2179	-35.2436	-358.172	-410.6335	122	13	3	15003	2	29	31
A-E	0.0	0.0	-0.6013	-0.6013	11	0	0	185	0	3	2
B-C	-44.4702	-78.3358	-233.003	-355.809	102	8	3	9203	7	53	47
B-D	0.0	0.0	-0.4777	-0.4777	10	0	0	167	0	3	2
B-E	-125.5049	9.6378	-607.178	-723.0451	218	19	4	23435	6	91	100
D-E	-118.0971	-135.0326	-704.658	-957.7878	201	25	10	26169	11	61	63
D-F	-42.6798	-35.2257	-309.019	-386.9245	122	20	3	15228	2	28	32
E-F	-61.9777	-112.6829	-223.596	-398.2566	100	9	3	9297	8	52	47

Interface residues

• A-B: ALA126A, ALA129B, ALA130B, ALA132B, ALA38A, ALA49A, ALA66A, ALA706B, ALA708B, ALA726B, ALA736B, ALA81A, ALA82A, ARG126B, ARG129A, ARG138A, ARG22A, ARG25B, ARG27B, ARG301B, ARG30A, ARG312B, ARG32B, ARG387B, ARG95A, ASN135A, ASN144A, ASN273B, ASN304B, ASN34A, ASN39B, ASN691B, ASP125B, ASP131B, ASP266B, ASP300B, ASP30B, ASP42B, ASP43A, ASP43B, ASP730B, CYS102A, CYS105A, CYS137A, CYS139A, CYS42A, CYS47A, CYS50A, CYS62A, GLN101A, GLN143A, GLN150A, GLN221B, GLN32A, GLN33A, GLN35B, GLN528B, GLN530B, GLN698B, GLN713B, GLN91A, GLU125A, GLU127A, GLU162A, GLU20A, GLU218B, GLU299B, GLU29B, GLU303B, GLU31A, GLU696B, GLU705B, GLU738B, GLU743B, GLU78A, GLU92A, GLY103A, GLY108A, GLY131A, GLY133A, GLY134A, GLY141A, GLY268B, GLY269B, GLY270B, GLY272B, GLY36B, GLY37A, GLY38B, GLY41A, GLY48A, GLY529B, GLY531B, GLY697B, GLY701B, GLY702B, GLY79A, GLY85A, GLY93A, GLY99A, HIS213B, HIS27A, HIS39A, HIS46A, HIS700B, HIS766B, HIS98A, ILE110A, ILE128A, ILE132A, ILE145A, ILE149A, ILE267B, ILE26A, ILE29A, ILE31B, ILE40A, ILE694B, ILE695B, ILE77A, LEU100A, LEU136A, LEU217B, LEU24A, LEU25A, LEU305B, LEU35A, LEU703B, LEU733B, LEU75B, LEU87A, LEU90A, LYS124B, LYS147A, LYS24B, LYS26B, LYS274B, LYS296B, LYS37B, LYS3A, LYS45B, LYS60A, LYS676B, LYS741B, MET109A, MET302B, MET49B, MET64A, MET693B, MET729B, MET80A, MET96A, MET97A, PHE130A, PHE271B, PHE28A, PHE33B, PHE51B, PHE65A, PHE707B, PHE728B, PHE731B, PHE732B, PHE94A, PRO107A, PRO214B, PRO216B, PRO21A, PRO692B, PRO734B, PRO740B, SER215B, SER45A, SER527B, SER727B, SER88A, THR106A, THR124A, THR140A, THR219B, THR238B, THR23A, THR34B, THR36A, THR44A, THR704B, THR735B, THR739B, THR744B, THR76A, THR86A, TRP742B, TYR104A, TYR127B, TYR142A, TYR151A, TYR386B, TYR40B, VAL128B, VAL146A, VAL28B, VAL298B, VAL41B, VAL44B, VAL699B, VAL709B, VAL737B
• A-C: ALA102C, ALA32C, ALA49A, ALA4A, ALA66A, ALA69A, ALA72A, ARG107C, ARG10C, ARG112A, ARG115A, ARG129A, ARG188C, ARG22A, ARG261C, ARG30A, ARG44C, ARG55C, ASN135A, ASN70A, ASP103C, ASP192C, ASP43A, ASP53A, ASP53C, ASP55A, ASP56C, ASP7C, CYS42A, CYS47A, CYS50A, CYS62A, GLN105C, GLN118A, GLN68A, GLU119A, GLU127A, GLU20A, GLY108A, GLY131A, GLY133A, GLY134A, GLY191C, GLY33C, GLY34C, GLY41A, GLY48A, GLY4C, GLY56A, GLY71A, HIS27A, HIS35C, HIS39A, HIS46A, HIS50C, HIS79C, HIS9C, ILE101C, ILE106C, ILE128A, ILE132A, ILE190C, ILE26A, ILE2C, ILE38C, ILE40A, ILE40C, ILE6A, ILE82C, LEU100C, LEU116A, LEU136A, LEU24A, LEU25A, LEU31C, LEU37C, LEU51C, LEU54A, LEU54C, LEU99C, LYS187C, LYS189C, LYS42C, LYS60A, MET109A, MET109C, MET111A, MET1C, MET41C, MET57A, MET64A, MET75C, PHE130A, PHE65A, PHE6C, PRO104C, PRO21A, PRO39C, PRO3C, PRO48C, SER113A, SER36C, SER45A, SER58A, SER5C, SER61A, SER73A, SER98C, THR23A, THR43C, THR44A, THR51A, THR63A, THR77C, TYR108C, TYR142A, TYR193C, TYR8C, VAL19A, VAL52A, VAL59A, VAL67A
• A-E: ALA81A, ASN34A, ASP84A, GLN91A, GLU78A, GLY85A, ILE229E, LEU87A, LYS228E, PRO47E, PRO83A
• B-C: ALA102C, ALA129B, ALA130B, ALA132B, ALA264C, ALA675B, ALA736B, ALA795B, ARG126B, ARG188C, ARG261C, ARG267C, ARG276C, ARG277C, ARG301B, ARG44C, ARG476B, ARG716B, ARG797B, ASP103C, ASP120C, ASP125B, ASP131B, ASP192C, ASP259C, ASP300B, ASP53B, ASP669B, ASP671B, ASP730B, ASP794B, GLU134B, GLU184C, GLU265C, GLU299B, GLU303B, GLU477B, GLU714B, GLU738B, GLU803B, GLY191C, GLY260C, GLY262C, GLY4C, GLY673B, GLY712B, GLY725B, HIS808B, ILE133B, ILE190C, ILE2C, LEU135B, LEU186C, LEU724B, LEU733B, LEU75B, LEU798B, LYS185C, LYS187C, LYS189C, LYS240C, LYS269C, LYS42C, LYS800B, MET1C, MET270C, MET274C, MET302B, MET711B, MET729B, PHE51B, PHE6C, PHE707B, PHE728B, PHE731B, PHE732B, PRO104C, PRO263C, PRO39C, PRO3C, PRO734B, SER258C, SER5C, SER727B, THR195C, THR268C, THR43C, THR47C, THR672B, THR735B, THR739B, TRP796B, TRP799B, TYR127B, TYR193C, TYR266C, VAL128B, VAL273C, VAL298B, VAL670B, VAL674B, VAL737B
• B-D: ALA81D, ASN34D, ASP84D, GLN91D, GLU78D, GLY85D, ILE229B, LEU87D, LYS228B, PRO47B
• B-E: ALA509B, ALA509E, ALA521B, ALA521E, ALA548B, ALA548E, ALA561B, ALA561E, ALA579B, ALA579E, ALA583B, ALA583E, ALA631B, ALA631E, ALA646B, ALA646E, ARG246B, ARG246E, ARG25B, ARG25E, ARG32B, ARG32E, ARG512B, ARG512E, ARG522B, ARG522E, ASN39B, ASN39E, ASN557B, ASN557E, ASN634B, ASN634E, ASN648B, ASN648E, ASP227B, ASP227E, ASP266B, ASP266E, ASP30B, ASP30E, ASP499B, ASP499E, ASP507B, ASP507E, ASP549B, ASP549E, ASP550B, ASP550E, ASP559B, ASP559E, ASP651B, ASP651E, CYS498B, CYS498E, GLN35B, GLN35E, GLU232B, GLU232E, GLU257B, GLU257E, GLU29B, GLU29E, GLU510B, GLU510E, GLU533E, GLU554B, GLU554E, GLU641B, GLU641E, GLU645B, GLU645E, GLY231B, GLY231E, GLY36B, GLY36E, GLY38B, GLY38E, GLY502B, GLY502E, GLY517B, GLY517E, GLY564B, GLY564E, GLY643B, GLY643E, HIS243B, HIS243E, HIS258B, HIS258E, HIS261B, HIS261E, HIS514B, HIS514E, ILE229B, ILE229E, ILE252E, ILE260B, ILE260E, ILE31B, ILE31E, ILE500B, ILE500E, ILE513B, ILE513E, ILE520B, ILE520E, ILE551B, ILE551E, ILE553B, ILE553E, LEU251B, LEU251E, LEU255B, LEU255E, LEU501B, LEU501E, LEU565B, LEU565E, LEU640B, LEU640E, LEU644B, LEU644E, LYS228B, LYS228E, LYS230B, LYS230E, LYS259B, LYS259E, LYS350B, LYS350E, LYS37B, LYS37E, LYS496B, LYS496E, LYS586B, LYS586E, LYS590B, LYS590E, LYS626B, LYS626E, MET505B, MET505E, MET552B, MET552E, PHE33B, PHE33E, PHE506B, PHE506E, PRO256B, PRO256E, PRO47B, PRO47E, PRO494B, PRO494E, PRO515B, PRO515E, PRO547B, PRO547E, PRO562B, PRO562E, PRO636B, PRO636E, PRO637B, PRO637E, PRO638B, PRO638E, PRO642B, PRO642E, PRO652B, PRO652E, SER250B, SER250E, SER495B, SER495E, SER504B, SER504E, SER508B, SER508E, SER518B, SER518E, SER632B, SER632E, SER635B, SER635E, THR247B, THR247E, THR34B, THR34E, THR516B, THR516E, THR558B, THR558E, THR560B, THR560E, TRP630B, TRP630E, TYR563B, TYR563E, TYR633B, TYR633E, TYR649B, TYR649E, TYR650B, TYR650E, VAL244B, VAL244E, VAL248B, VAL248E, VAL28B, VAL28E, VAL503B, VAL503E, VAL519B, VAL519E, VAL582B, VAL582E, VAL647B, VAL647E
• D-E: ALA126D, ALA129E, ALA130E, ALA132E, ALA38D, ALA49D, ALA66D, ALA706E, ALA708E, ALA726E, ALA736E, ALA81D, ALA82D, ARG126E, ARG129D, ARG138D, ARG22D, ARG25E, ARG27E, ARG301E, ARG30D, ARG312E, ARG32E, ARG387E, ARG95D, ASN135D, ASN144D, ASN273E, ASN304E, ASN34D, ASN39E, ASN691E, ASP125E, ASP131E, ASP266E, ASP300E, ASP30E, ASP42E, ASP43D, ASP43E, ASP730E, CYS102D, CYS105D, CYS137D, CYS139D, CYS42D, CYS47D, CYS50D, CYS62D, GLN101D, GLN143D, GLN221E, GLN32D, GLN33D, GLN35E, GLN528E, GLN530E, GLN698E, GLN713E, GLN91D, GLU125D, GLU127D, GLU20D, GLU218E, GLU299E, GLU29E, GLU303E, GLU31D, GLU696E, GLU705E, GLU738E, GLU743E, GLU78D, GLU92D, GLY103D, GLY108D, GLY131D, GLY133D, GLY134D, GLY141D, GLY268E, GLY269E, GLY270E, GLY272E, GLY36E, GLY37D, GLY38E, GLY41D, GLY48D, GLY529E, GLY531E, GLY697E, GLY701E, GLY702E, GLY79D, GLY85D, GLY93D, GLY99D, HIS213E, HIS27D, HIS39D, HIS46D, HIS700E, HIS766E, HIS98D, ILE110D, ILE128D, ILE132D, ILE145D, ILE149D, ILE267E, ILE26D, ILE29D, ILE31E, ILE40D, ILE694E, ILE695E, ILE77D, LEU100D, LEU136D, LEU217E, LEU24D, LEU25D, LEU305E, LEU35D, LEU703E, LEU733E, LEU75E, LEU87D, LEU90D, LYS124E, LYS147D, LYS24E, LYS26E, LYS274E, LYS296E, LYS37E, LYS3D, LYS45E, LYS60D, LYS741E, MET109D, MET302E, MET49E, MET693E, MET729E, MET80D, MET96D, MET97D, PHE130D, PHE271E, PHE28D, PHE33E, PHE51E, PHE65D, PHE707E, PHE728E, PHE731E, PHE732E, PHE94D, PRO107D, PRO214E, PRO216E, PRO21D, PRO692E, PRO734E, PRO740E, SER215E, SER45D, SER527E, SER727E, SER88D, THR106D, THR140D, THR219E, THR23D, THR34E, THR36D, THR44D, THR704E, THR735E, THR739E, THR744E, THR76D, THR86D, TRP742E, TYR104D, TYR127E, TYR142D, TYR151D, TYR386E, TYR40E, VAL128E, VAL146D, VAL28E, VAL298E, VAL41E, VAL44E, VAL699E, VAL709E, VAL737E
• D-F: ALA102F, ALA2D, ALA32F, ALA49D, ALA4D, ALA66D, ALA69D, ALA72D, ARG107F, ARG10F, ARG112D, ARG115D, ARG129D, ARG188F, ARG22D, ARG261F, ARG30D, ARG44F, ARG55F, ASN135D, ASN70D, ASP103F, ASP192F, ASP43D, ASP53D, ASP53F, ASP55D, ASP7F, CYS42D, CYS47D, CYS50D, CYS62D, GLN105F, GLN118D, GLN68D, GLU119D, GLU127D, GLU20D, GLY108D, GLY131D, GLY133D, GLY134D, GLY191F, GLY33F, GLY34F, GLY41D, GLY48D, GLY4F, GLY56D, GLY71D, HIS27D, HIS35F, HIS39D, HIS46D, HIS50F, HIS79F, HIS9F, ILE101F, ILE106F, ILE128D, ILE132D, ILE190F, ILE26D, ILE2F, ILE38F, ILE40D, ILE40F, ILE6D, ILE82F, LEU100F, LEU116D, LEU136D, LEU24D, LEU25D, LEU31F, LEU37F, LEU51F, LEU54D, LEU54F, LEU99F, LYS187F, LYS189F, LYS42F, LYS60D, MET109D, MET109F, MET111D, MET1F, MET41F, MET57D, MET64D, MET75F, PHE130D, PHE65D, PHE6F, PRO104F, PRO21D, PRO39F, PRO3F, PRO48F, SER113D, SER36F, SER45D, SER58D, SER5F, SER61D, SER73D, SER98F, THR23D, THR43F, THR44D, THR51D, THR63D, THR77F, TYR108F, TYR142D, TYR193F, TYR8F, VAL19D, VAL52D, VAL59D, VAL67D
• E-F: ALA102F, ALA129E, ALA130E, ALA132E, ALA264F, ALA675E, ALA736E, ALA795E, ARG126E, ARG188F, ARG261F, ARG267F, ARG276F, ARG277F, ARG301E, ARG44F, ARG476E, ARG716E, ARG797E, ASP103F, ASP125E, ASP131E, ASP192F, ASP259F, ASP300E, ASP669E, ASP671E, ASP730E, ASP794E, GLU134E, GLU184F, GLU265F, GLU299E, GLU303E, GLU477E, GLU714E, GLU738E, GLU803E, GLY122F, GLY191F, GLY260F, GLY262F, GLY4F, GLY673E, GLY712E, GLY725E, HIS808E, ILE133E, ILE190F, ILE2F, ILE40F, LEU135E, LEU186F, LEU724E, LEU733E, LEU798E, LYS185F, LYS187F, LYS189F, LYS269F, LYS42F, LYS800E, MET1F, MET270F, MET274F, MET302E, MET711E, MET729E, PHE51E, PHE6F, PHE707E, PHE728E, PHE731E, PHE732E, PRO104F, PRO263F, PRO39F, PRO3F, PRO734E, SER258F, SER5F, SER727E, THR195F, THR268F, THR43F, THR47F, THR672E, THR735E, THR739E, TRP796E, TRP799E, TYR127E, TYR193F, TYR266F, VAL128E, VAL273F, VAL670E, VAL674E, VAL737E, VAL809E