3CTM

crystal structure of a carbonyl reductase from candida parapsilosis with anti-prelog stereo-specificity

• Total interactions analyzed: 28
• Total true interactions: 13
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 230
  • Norm. En. per Res.: -4.1795
• Hub Node: A(4)

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	-116.8533	-8.3961	-836.046	-961.2954	230	30	27	33266	1	33	17
A-C	-26.1682	7.4337	-296.749	-315.4835	113	5	11	11238	0	14	20
A-D	0.0	0.0	-0.733	-0.733	5	0	0	57	0	0	0
A-E	-6.188	-0.2038	-63.8996	-70.2913	65	2	0	3180	0	21	32
B-C	0.0	0.0	-0.0233	-0.0233	2	0	0	11	0	0	0
B-D	0.0	0.0	-74.7548	-74.7548	44	0	7	2907	0	0	1
C-D	-98.5974	-5.6655	-778.96	-883.223	224	27	28	31630	0	29	20
E-F	-105.429	-6.6507	-788.183	-900.2628	227	33	29	31902	0	32	18
E-G	-3.2475	2.716	-278.279	-278.8105	113	7	8	10779	0	14	19
E-H	0.0	0.0	-0.0193	-0.0193	5	0	0	12	0	0	0
F-G	0.0	0.0	-0.452	-0.452	4	0	0	45	0	0	0
F-H	0.0	0.0	-78.4329	-78.4329	48	3	6	2990	0	0	2
G-H	-103.8729	-11.4113	-779.173	-894.4571	226	32	30	32241	1	30	17

Interface residues

• A-B: ALA19A, ALA19B, ALA202A, ALA202B, ALA206A, ALA206B, ALA209A, ALA209B, ALA233A, ALA233B, ALA261A, ALA261B, ALA49A, ALA49B, ALA53A, ALA53B, ALA55A, ALA55B, ALA57A, ALA57B, ALA59B, ARG210A, ARG210B, ARG243A, ARG243B, ASN212A, ASN212B, ASN25A, ASN25B, ASN260A, ASN260B, ASN9A, ASN9B, ASP220A, ASP220B, ASP230A, ASP230B, ASP269A, ASP269B, ASP273A, ASP273B, ASP28A, ASP28B, CYS278A, CYS278B, CYS8A, CYS8B, GLN237A, GLN237B, GLN248A, GLN248B, GLN56A, GLN56B, GLU204A, GLU204B, GLU244A, GLU244B, GLU249A, GLU249B, GLU3A, GLU3B, GLU52A, GLU52B, GLU5A, GLU5B, GLY13A, GLY13B, GLY217A, GLY217B, GLY242A, GLY242B, GLY245A, GLY245B, GLY252A, GLY252B, GLY253A, GLY253B, GLY267A, GLY267B, GLY274A, GLY274B, GLY275A, GLY275B, GLY2B, GLY58A, GLY58B, HIS196A, HIS76B, ILE173A, ILE173B, ILE203A, ILE203B, ILE214A, ILE214B, ILE219A, ILE219B, ILE272A, ILE272B, ILE4A, ILE4B, LEU12A, LEU12B, LEU15A, LEU15B, LEU201A, LEU201B, LEU22A, LEU22B, LEU238A, LEU238B, LEU241A, LEU241B, LEU246A, LEU246B, LEU250A, LEU250B, LEU255A, LEU255B, LEU257A, LEU257B, LEU27A, LEU27B, LEU29A, LEU29B, LEU32A, LEU32B, LYS10B, LYS176B, LYS18A, LYS18B, LYS199A, LYS199B, LYS229A, LYS229B, LYS232A, LYS232B, LYS234A, LYS234B, LYS24A, LYS24B, LYS33A, LYS33B, MET1B, MET231A, PHE208A, PHE208B, PHE264A, PHE264B, PHE30A, PHE30B, PRO14A, PRO14B, PRO16A, PRO16B, PRO207A, PRO207B, PRO20A, PRO20B, PRO216A, PRO216B, PRO240A, PRO240B, PRO279B, SER200A, SER215A, SER215B, SER228A, SER23A, SER23B, SER259A, SER259B, SER262A, SER262B, SER268A, SER268B, SER31A, SER31B, SER6A, SER6B, THR17A, THR17B, THR195A, THR21A, THR21B, THR239A, THR239B, THR247A, THR247B, THR263A, THR263B, THR265A, THR265B, THR266A, THR266B, THR277A, THR277B, THR80B, TRP205A, TRP205B, TRP235A, TRP235B, TRP236A, TRP236B, TRP48B, TYR218A, TYR218B, TYR254A, TYR254B, TYR256A, TYR256B, TYR276A, TYR276B, TYR54A, TYR54B, TYR7A, TYR7B, TYR81A, TYR81B, VAL211A, VAL211B, VAL251A, VAL251B, VAL26A, VAL26B, VAL270A, VAL270B, VAL271A, VAL271B, VAL50A, VAL50B
• A-C: ALA185A, ALA185C, ALA190A, ALA190C, ALA192A, ALA192C, ALA193A, ALA193C, ALA198A, ALA198C, ASN133A, ASN133C, ASN138A, ASN138C, ASN146A, ASN146C, ASN154A, ASN154C, ASN188A, ASN188C, ASN9C, ASP132A, ASP132C, ASP135A, ASP135C, ASP94A, ASP94C, CYS151A, CYS151C, CYS194A, CYS194C, GLN182A, GLN182C, GLN184A, GLN184C, GLU100A, GLU100C, GLU11A, GLU204A, GLU204C, GLU99A, GLU99C, GLY147A, GLY147C, GLY175A, HIS153A, HIS153C, HIS196A, HIS196C, ILE102A, ILE102C, ILE141A, ILE141C, ILE203A, ILE203C, LEU145A, LEU145C, LEU183A, LEU183C, LEU197A, LEU197C, LEU201A, LEU201C, LEU238A, LEU238C, LYS10A, LYS10C, LYS139A, LYS139C, LYS157A, LYS157C, LYS160A, LYS191A, LYS191C, LYS234A, LYS234C, LYS96A, LYS96C, PRO186A, PRO186C, PRO95A, PRO95C, SER136A, SER136C, SER142A, SER142C, SER152A, SER152C, SER200A, SER200C, SER93A, SER93C, THR189A, THR189C, THR195A, THR195C, TRP137A, TRP137C, TYR134A, TYR134C, TYR149A, TYR149C, TYR150A, TYR150C, TYR187A, TYR187C, TYR7A, TYR7C, VAL131A, VAL148A, VAL148C, VAL98A, VAL98C
• A-D: CYS278A, PRO279D, THR277A, TYR7A, TYR7D
• A-E: ALA19A, ALA19E, ASN162A, ASN162E, ASN25E, ASN260E, ASP108A, ASP108E, ASP113E, ASP28A, ASP28E, GLN104A, GLN104E, GLN105A, GLN105E, GLU106A, GLU106E, GLY110A, GLY110E, GLY13A, GLY163A, GLY163E, GLY34A, GLY34E, HIS84A, HIS84E, ILE112A, ILE112E, ILE158A, ILE158E, LEU12A, LEU22A, LEU22E, LYS107A, LYS107E, LYS157A, LYS160A, LYS161A, LYS161E, LYS164A, LYS164E, LYS18A, LYS18E, LYS24A, LYS24E, LYS33E, LYS35A, LYS35E, PHE109A, PHE109E, PRO14A, PRO16A, PRO207A, PRO20A, PRO20E, SER103A, SER103E, SER23A, SER23E, THR111A, THR111E, THR17A, THR21A, THR21E, VAL36E
• B-C: TYR7B, TYR7C
• B-D: ALA185B, ALA185D, ALA190B, ALA190D, ALA192B, ALA192D, ALA193B, ALA193D, ASN179B, ASN179D, ASN188B, ASN188D, CYS194B, CYS194D, GLN182B, GLN182D, GLN184B, GLN184D, HIS196B, HIS196D, ILE177B, ILE177D, ILE180B, ILE180D, LEU145D, LEU183B, LEU183D, LEU197B, LEU197D, LYS191B, LYS191D, PRO181B, PRO181D, PRO186B, PRO186D, SER200B, SER200D, THR189B, THR189D, THR195B, THR195D, TYR149D, TYR187B, TYR187D
• C-D: ALA19C, ALA19D, ALA202C, ALA202D, ALA206C, ALA206D, ALA209C, ALA209D, ALA233C, ALA233D, ALA261C, ALA261D, ALA49C, ALA49D, ALA51C, ALA51D, ALA53C, ALA53D, ALA55C, ALA55D, ALA57C, ALA57D, ALA59D, ARG210C, ARG210D, ARG243C, ARG243D, ASN212C, ASN212D, ASN25C, ASN25D, ASN260C, ASN260D, ASN9C, ASN9D, ASP220C, ASP220D, ASP230C, ASP230D, ASP269C, ASP269D, ASP273C, ASP273D, ASP28C, ASP28D, CYS278D, CYS8C, CYS8D, GLN237C, GLN237D, GLN248C, GLN248D, GLN56C, GLN56D, GLU204C, GLU204D, GLU244C, GLU244D, GLU249C, GLU249D, GLU3C, GLU3D, GLU52C, GLU52D, GLU5C, GLU5D, GLY13C, GLY13D, GLY217C, GLY217D, GLY242C, GLY242D, GLY245C, GLY245D, GLY252C, GLY252D, GLY253C, GLY253D, GLY267C, GLY267D, GLY274C, GLY274D, GLY275C, GLY275D, GLY58C, GLY58D, HIS196C, HIS76C, ILE173C, ILE173D, ILE203C, ILE203D, ILE214C, ILE214D, ILE219C, ILE219D, ILE272C, ILE272D, ILE4C, ILE4D, LEU12C, LEU12D, LEU15C, LEU15D, LEU201D, LEU22C, LEU22D, LEU238C, LEU238D, LEU241C, LEU241D, LEU246C, LEU246D, LEU250C, LEU250D, LEU255C, LEU255D, LEU257C, LEU257D, LEU27C, LEU27D, LEU29C, LEU29D, LEU32C, LEU32D, LYS18C, LYS18D, LYS199C, LYS199D, LYS229C, LYS229D, LYS232C, LYS232D, LYS234C, LYS234D, LYS24C, LYS24D, LYS33C, LYS33D, PHE208C, PHE208D, PHE264C, PHE264D, PHE30C, PHE30D, PRO14C, PRO14D, PRO16C, PRO16D, PRO207C, PRO207D, PRO20C, PRO20D, PRO216C, PRO216D, PRO240C, PRO240D, PRO279D, SER200C, SER215C, SER215D, SER23C, SER23D, SER259C, SER259D, SER262C, SER262D, SER268C, SER268D, SER31C, SER31D, SER6C, SER6D, THR17C, THR17D, THR195C, THR21C, THR21D, THR239C, THR239D, THR247C, THR247D, THR263C, THR263D, THR265C, THR265D, THR266C, THR266D, THR277C, THR277D, THR80C, THR80D, TRP205C, TRP205D, TRP235C, TRP235D, TRP236C, TRP236D, TYR218C, TYR218D, TYR254C, TYR254D, TYR256C, TYR256D, TYR276C, TYR276D, TYR54C, TYR54D, TYR7C, TYR7D, TYR81C, TYR81D, VAL211C, VAL211D, VAL251C, VAL251D, VAL26C, VAL26D, VAL270C, VAL270D, VAL271C, VAL271D, VAL50C, VAL50D
• E-F: ALA19E, ALA19F, ALA202E, ALA202F, ALA206E, ALA206F, ALA209E, ALA209F, ALA233E, ALA233F, ALA261E, ALA261F, ALA49E, ALA49F, ALA51E, ALA51F, ALA53E, ALA53F, ALA55E, ALA55F, ALA57E, ALA57F, ALA59F, ARG210E, ARG210F, ARG243E, ARG243F, ASN212E, ASN212F, ASN25E, ASN25F, ASN260E, ASN260F, ASN9E, ASN9F, ASP220E, ASP220F, ASP230E, ASP230F, ASP269E, ASP269F, ASP273E, ASP273F, ASP28E, ASP28F, CYS278E, CYS278F, CYS8E, CYS8F, GLN237E, GLN237F, GLN248E, GLN248F, GLN56E, GLN56F, GLU204E, GLU204F, GLU244E, GLU244F, GLU249E, GLU249F, GLU3E, GLU3F, GLU52E, GLU52F, GLU5E, GLU5F, GLY13E, GLY13F, GLY217E, GLY217F, GLY242E, GLY242F, GLY245E, GLY245F, GLY252E, GLY252F, GLY253E, GLY253F, GLY267E, GLY267F, GLY274E, GLY274F, GLY275E, GLY275F, GLY58E, GLY58F, HIS76F, ILE173E, ILE173F, ILE203E, ILE203F, ILE214E, ILE214F, ILE219E, ILE219F, ILE272E, ILE272F, ILE4E, ILE4F, LEU12E, LEU12F, LEU15E, LEU15F, LEU201E, LEU201F, LEU22E, LEU22F, LEU238E, LEU238F, LEU241E, LEU241F, LEU246E, LEU246F, LEU250E, LEU250F, LEU255E, LEU255F, LEU257E, LEU257F, LEU27E, LEU27F, LEU29E, LEU29F, LEU32E, LEU32F, LYS10F, LYS176F, LYS18E, LYS18F, LYS199E, LYS199F, LYS229E, LYS229F, LYS232E, LYS232F, LYS234E, LYS234F, LYS24E, LYS24F, LYS33E, LYS33F, PHE208E, PHE208F, PHE264E, PHE264F, PHE30E, PHE30F, PRO14E, PRO14F, PRO16E, PRO16F, PRO207E, PRO207F, PRO20E, PRO20F, PRO216E, PRO216F, PRO240E, PRO240F, PRO279F, SER200E, SER215E, SER215F, SER23E, SER23F, SER259E, SER259F, SER262E, SER262F, SER268E, SER268F, SER31E, SER31F, SER6E, SER6F, THR17E, THR17F, THR195F, THR21E, THR21F, THR239E, THR239F, THR247E, THR247F, THR263E, THR263F, THR265E, THR265F, THR266E, THR266F, THR277E, THR277F, THR80E, THR80F, TRP205E, TRP205F, TRP235E, TRP235F, TRP236E, TRP236F, TYR218E, TYR218F, TYR254E, TYR254F, TYR256E, TYR256F, TYR276E, TYR276F, TYR54E, TYR54F, TYR7E, TYR7F, TYR81E, TYR81F, VAL211E, VAL211F, VAL251E, VAL251F, VAL26E, VAL26F, VAL270E, VAL270F, VAL271E, VAL271F, VAL50E, VAL50F
• E-G: ALA185E, ALA185G, ALA190E, ALA190G, ALA192E, ALA192G, ALA193E, ALA193G, ALA198E, ALA198G, ASN133E, ASN133G, ASN138E, ASN138G, ASN146E, ASN146G, ASN154E, ASN154G, ASN188E, ASN188G, ASN9E, ASN9G, ASP132G, ASP135E, ASP135G, ASP94E, ASP94G, CYS151E, CYS151G, CYS194E, CYS194G, CYS8E, GLN182E, GLN182G, GLN184E, GLN184G, GLU100E, GLU100G, GLU204E, GLU204G, GLU99E, GLU99G, GLY147E, GLY147G, GLY175G, HIS153E, HIS153G, HIS196E, HIS196G, ILE102E, ILE102G, ILE141E, ILE141G, ILE203E, ILE203G, LEU145E, LEU145G, LEU183E, LEU183G, LEU197E, LEU197G, LEU201E, LEU201G, LEU238E, LYS10E, LYS10G, LYS139E, LYS139G, LYS157E, LYS157G, LYS176G, LYS191E, LYS191G, LYS199E, LYS234E, LYS234G, LYS96E, LYS96G, PRO186E, PRO186G, PRO95E, PRO95G, SER136E, SER136G, SER142E, SER142G, SER152E, SER152G, SER200E, SER200G, SER93E, SER93G, SER97G, THR189E, THR189G, THR195E, THR195G, TRP137E, TRP137G, TYR134E, TYR134G, TYR149E, TYR149G, TYR150E, TYR150G, TYR187E, TYR187G, TYR7E, TYR7G, VAL148E, VAL148G, VAL98E, VAL98G
• E-H: CYS278E, PRO279H, THR277E, TYR7E, TYR7H
• F-G: PRO279F, THR277G, TYR7F, TYR7G
• F-H: ALA185F, ALA185H, ALA190F, ALA190H, ALA192F, ALA192H, ALA193F, ALA193H, ASN179F, ASN179H, ASN188F, ASN188H, CYS194F, CYS194H, GLN182F, GLN182H, GLN184F, GLN184H, HIS196F, HIS196H, ILE177F, ILE177H, ILE180F, ILE180H, LEU145F, LEU145H, LEU183F, LEU183H, LEU197F, LEU197H, LYS191F, LYS191H, LYS234H, PRO181F, PRO181H, PRO186F, PRO186H, SER200F, SER200H, THR189F, THR189H, THR195F, THR195H, TYR149F, TYR149H, TYR187F, TYR187H, TYR7F
• G-H: ALA19G, ALA19H, ALA202G, ALA202H, ALA206G, ALA206H, ALA209G, ALA209H, ALA233G, ALA233H, ALA261G, ALA261H, ALA49G, ALA49H, ALA51H, ALA53G, ALA53H, ALA55G, ALA55H, ALA57G, ALA57H, ALA59G, ARG210G, ARG210H, ARG243G, ARG243H, ASN212G, ASN212H, ASN25G, ASN25H, ASN260G, ASN260H, ASN9G, ASN9H, ASP220G, ASP220H, ASP230G, ASP230H, ASP269G, ASP269H, ASP273G, ASP273H, ASP28G, ASP28H, CYS278H, CYS8G, CYS8H, GLN237G, GLN237H, GLN248G, GLN248H, GLN56G, GLN56H, GLU204G, GLU204H, GLU244G, GLU244H, GLU249G, GLU249H, GLU3G, GLU3H, GLU52G, GLU52H, GLU5G, GLU5H, GLY13G, GLY13H, GLY217G, GLY217H, GLY242G, GLY242H, GLY245G, GLY245H, GLY252G, GLY252H, GLY253G, GLY253H, GLY267G, GLY267H, GLY274G, GLY274H, GLY275G, GLY275H, GLY58G, GLY58H, HIS196G, HIS76H, ILE173G, ILE173H, ILE203G, ILE203H, ILE214G, ILE214H, ILE219G, ILE219H, ILE272G, ILE272H, ILE4G, ILE4H, LEU12G, LEU12H, LEU15G, LEU15H, LEU201G, LEU201H, LEU22G, LEU22H, LEU238G, LEU238H, LEU241G, LEU241H, LEU246G, LEU246H, LEU250G, LEU250H, LEU255G, LEU255H, LEU257G, LEU257H, LEU27G, LEU27H, LEU29G, LEU29H, LEU32G, LEU32H, LEU77H, LYS18G, LYS18H, LYS199G, LYS199H, LYS229G, LYS229H, LYS232G, LYS232H, LYS234G, LYS234H, LYS24G, LYS24H, LYS33G, LYS33H, PHE208G, PHE208H, PHE264G, PHE264H, PHE30G, PHE30H, PRO14G, PRO14H, PRO16G, PRO16H, PRO207G, PRO207H, PRO20G, PRO20H, PRO216G, PRO216H, PRO240G, PRO240H, PRO279H, SER200G, SER215G, SER215H, SER23G, SER23H, SER259G, SER259H, SER262G, SER262H, SER268G, SER268H, SER31G, SER31H, SER6G, SER6H, THR17G, THR17H, THR195G, THR21G, THR21H, THR239G, THR239H, THR247G, THR247H, THR263G, THR263H, THR265G, THR265H, THR266G, THR266H, THR277G, THR277H, THR80G, THR80H, TRP205G, TRP205H, TRP235G, TRP235H, TRP236G, TRP236H, TRP48H, TYR218G, TYR218H, TYR254G, TYR254H, TYR256G, TYR256H, TYR276G, TYR276H, TYR54G, TYR54H, TYR7G, TYR7H, TYR81G, TYR81H, VAL211G, VAL211H, VAL251G, VAL251H, VAL26G, VAL26H, VAL270G, VAL270H, VAL271G, VAL271H, VAL50G, VAL50H