3G49

n-(pyridin-2-yl) arylsulfonamide inhibitors of 11b- hydroxysteroid dehydrogenase type 1: discovery of pf-915275

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 211
  • Norm. En. per Res.: -4.323
• 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	-105.9393	-67.021	-732.418	-905.3783	211	32	30	29124	8	30	31
A-C	0.0	0.0	-60.8965	-60.8965	31	1	2	2364	0	0	1
A-D	-5.5993	0.0	-75.8068	-81.4061	37	2	2	3158	1	4	1
B-C	0.0	0.0	-64.8194	-64.8194	34	1	2	2765	1	3	1
B-D	0.0	0.0	-49.2316	-49.2316	28	0	2	2098	0	0	1
C-D	-125.6605	-62.5686	-723.925	-912.1542	211	50	28	28999	7	30	30

Interface residues

• A-B: ALA128A, ALA147A, ALA156A, ALA160A, ALA164A, ALA256A, ALA257A, ALA391B, ALA410B, ALA419B, ALA423B, ALA427B, ALA519B, ALA520B, ALA74A, ARG112A, ARG173A, ARG248A, ARG375B, ARG436B, ARG511B, ASN110A, ASN179A, ASN245A, ASN260A, ASN263A, ASN373B, ASN442B, ASN508B, ASN523B, ASN526B, ASP109A, ASP166A, ASP262A, ASP333B, ASP372B, ASP429B, ASP525B, ASP70A, GLU107A, GLU116A, GLU175A, GLU252A, GLU258A, GLU332B, GLU338B, GLU370B, GLU379B, GLU438B, GLU515B, GLU521B, GLU69A, GLU75A, GLY106A, GLY148A, GLY167A, GLY204A, GLY208A, GLY244A, GLY247A, GLY369B, GLY411B, GLY430B, GLY467B, GLY471B, GLY507B, GLY510B, HIS105A, HIS120A, HIS368B, HIS383B, ILE108A, ILE150A, ILE155A, ILE205A, ILE250A, ILE371B, ILE413B, ILE418B, ILE452B, ILE468B, ILE513B, LEU101A, LEU125A, LEU154A, LEU165A, LEU172A, LEU177A, LEU187A, LEU207A, LEU242A, LEU243A, LEU254A, LEU364B, LEU388B, LEU417B, LEU428B, LEU435B, LEU440B, LEU450B, LEU455B, LEU470B, LEU505B, LEU506B, LEU517B, LYS113A, LYS149A, LYS162A, LYS249A, LYS376B, LYS412B, LYS425B, LYS512B, MET115A, MET130A, MET134A, MET251A, MET334B, MET378B, MET393B, MET397B, MET514B, MET68A, MET71A, PHE103A, PHE104A, PHE119A, PHE163A, PHE168A, PHE169A, PHE176A, PHE253A, PHE366B, PHE367B, PHE382B, PHE426B, PHE431B, PHE432B, PHE439B, PHE516B, PRO153A, PRO157A, PRO209A, PRO240A, PRO246A, PRO416B, PRO420B, PRO472B, PRO503B, PRO509B, SER114A, SER121A, SER126A, SER159A, SER161A, SER170A, SER174A, SER203A, SER236A, SER255A, SER377B, SER384B, SER389B, SER422B, SER424B, SER433B, SER437B, SER466B, SER499B, SER518B, THR102A, THR151A, THR171A, THR202A, THR365B, THR414B, THR434B, THR465B, TRP261A, TRP501B, TRP524B, TYR152A, TYR158A, TYR206A, TYR241A, TYR259A, TYR415B, TYR421B, TYR469B, TYR504B, TYR522B, VAL111A, VAL117A, VAL123A, VAL124A, VAL127A, VAL146A, VAL178A, VAL181A, VAL234A, VAL239A, VAL374B, VAL380B, VAL386B, VAL387B, VAL390B, VAL409B, VAL441B, VAL444B, VAL497B, VAL502B
• A-C: ARG237A, ARG763C, GLY208A, GLY235A, GLY761C, GLY770C, ILE150A, LEU242A, LEU243A, LEU768C, LEU769C, PRO209A, PRO240A, PRO246A, PRO735C, PRO766C, PRO772C, SER236A, SER762C, TRP238A, TRP764C, TYR152A, TYR206A, TYR241A, TYR678C, TYR732C, TYR767C, VAL234A, VAL239A, VAL760C, VAL765C
• A-D: ALA1045D, ALA1046D, ALA257A, ARG1026D, ARG237A, ASN1034D, ASN245A, GLU1041D, GLU1047D, GLU252A, GLU258A, GLY1033D, GLY1036D, GLY244A, GLY247A, ILE1039D, ILE250A, LEU1031D, LEU1043D, LEU242A, LEU254A, LYS1038D, LYS249A, MET1040D, MET251A, PHE1042D, PHE253A, PRO1029D, PRO1035D, PRO240A, PRO246A, SER1044D, SER255A, TRP1027D, TRP238A, TYR1030D, TYR241A
• B-C: ALA520B, ALA783C, ARG500B, ARG763C, ASN508B, ASN771C, GLU515B, GLU521B, GLU784C, GLY510B, GLY770C, GLY773C, ILE513B, ILE776C, LEU505B, LEU517B, LEU768C, LEU780C, LYS512B, LYS775C, MET514B, MET777C, PHE516B, PHE779C, PRO503B, PRO509B, PRO766C, PRO772C, SER518B, SER781C, TRP501B, TRP764C, TYR504B, TYR767C
• B-D: ARG1026D, ARG500B, GLY1024D, GLY498B, GLY997D, ILE413B, LEU1031D, LEU1032D, LEU505B, LEU506B, PRO1029D, PRO1035D, PRO472B, PRO503B, PRO509B, PRO998D, SER1025D, SER499B, TRP1027D, TRP501B, TYR1030D, TYR469B, TYR504B, VAL1023D, VAL1028D, VAL409B, VAL497B, VAL502B
• C-D: ALA1045D, ALA1046D, ALA600C, ALA654C, ALA673C, ALA682C, ALA686C, ALA690C, ALA782C, ALA783C, ALA917D, ALA936D, ALA945D, ALA949D, ALA953D, ARG1037D, ARG638C, ARG699C, ARG774C, ARG901D, ARG962D, ASN1034D, ASN1049D, ASN1052D, ASN636C, ASN705C, ASN771C, ASN786C, ASN789C, ASN899D, ASN968D, ASP1051D, ASP596C, ASP635C, ASP692C, ASP788C, ASP859D, ASP898D, ASP955D, GLU1041D, GLU1047D, GLU595C, GLU601C, GLU633C, GLU642C, GLU701C, GLU778C, GLU784C, GLU858D, GLU864D, GLU896D, GLU905D, GLU964D, GLY1033D, GLY1036D, GLY632C, GLY674C, GLY693C, GLY730C, GLY734C, GLY770C, GLY773C, GLY895D, GLY937D, GLY956D, GLY993D, GLY997D, HIS631C, HIS646C, HIS894D, HIS909D, ILE1039D, ILE634C, ILE676C, ILE681C, ILE731C, ILE776C, ILE897D, ILE939D, ILE944D, ILE994D, LEU1031D, LEU1032D, LEU1043D, LEU627C, LEU651C, LEU680C, LEU691C, LEU698C, LEU703C, LEU713C, LEU733C, LEU768C, LEU769C, LEU780C, LEU890D, LEU914D, LEU943D, LEU954D, LEU961D, LEU966D, LEU976D, LEU996D, LYS1038D, LYS639C, LYS675C, LYS688C, LYS775C, LYS902D, LYS938D, LYS951D, MET1040D, MET594C, MET597C, MET641C, MET656C, MET660C, MET777C, MET860D, MET904D, MET919D, MET923D, PHE1042D, PHE629C, PHE630C, PHE645C, PHE689C, PHE694C, PHE695C, PHE702C, PHE779C, PHE892D, PHE893D, PHE908D, PHE911D, PHE952D, PHE957D, PHE958D, PHE965D, PRO1029D, PRO1035D, PRO657C, PRO679C, PRO683C, PRO735C, PRO766C, PRO772C, PRO942D, PRO946D, PRO998D, SER1025D, SER1044D, SER640C, SER647C, SER652C, SER685C, SER687C, SER696C, SER700C, SER729C, SER762C, SER781C, SER903D, SER910D, SER915D, SER948D, SER950D, SER959D, SER963D, SER992D, THR598C, THR628C, THR677C, THR697C, THR728C, THR891D, THR940D, THR960D, THR991D, TRP1050D, TRP764C, TRP787C, TYR1030D, TYR1048D, TYR678C, TYR684C, TYR732C, TYR767C, TYR785C, TYR941D, TYR947D, TYR995D, VAL1023D, VAL1028D, VAL637C, VAL649C, VAL650C, VAL653C, VAL672C, VAL704C, VAL707C, VAL760C, VAL765C, VAL900D, VAL906D, VAL912D, VAL913D, VAL916D, VAL935D, VAL967D, VAL970D