2VCG

crystal structure of a hdac-like protein hdah from bordetella sp. with the bound inhibitor st-17

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 41
  • Norm. En. per Res.: -3.4562
• Hub Node: A(1)

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-D	-65.4251	19.4996	-470.342	-516.2675	188	19	2	19186	0	26	45
B-C	-70.1854	20.0505	-463.923	-514.058	189	28	3	19622	0	26	44
C-D	-21.6307	-31.4502	-88.6235	-141.7044	41	5	0	3215	1	21	25

Interface residues

• A-D: ALA275A, ALA275D, ALA282A, ALA282D, ALA28A, ALA28D, ALA29A, ALA29D, ALA30A, ALA30D, ALA349A, ALA349D, ALA34A, ALA34D, ALA359A, ALA359D, ALA44A, ALA44D, ALA58A, ALA58D, ARG283A, ARG283D, ARG35A, ARG35D, ARG50A, ARG50D, ARG51A, ARG51D, ASN31A, ASN31D, ASN354D, ASP217A, ASP217D, ASP274A, ASP274D, ASP279A, ASP279D, ASP342A, ASP342D, ASP358A, ASP358D, ASP47A, ASP47D, CYS213A, CYS213D, CYS57A, CYS57D, GLN210A, GLN210D, GLN37A, GLN37D, GLN61A, GLN61D, GLU346A, GLU346D, GLU360A, GLU360D, GLU54A, GLU54D, GLY157A, GLY241A, GLY241D, GLY243A, GLY243D, GLY25A, GLY25D, GLY350A, GLY350D, GLY352A, GLY352D, GLY353A, GLY353D, GLY60A, GLY60D, HIS188A, HIS188D, HIS211A, HIS211D, HIS321A, HIS321D, HIS41A, HIS41D, HIS42A, HIS42D, HIS45A, HIS45D, HIS53A, HIS53D, ILE106A, ILE106D, ILE39A, ILE39D, LEU212A, LEU212D, LEU278A, LEU278D, LEU27A, LEU27D, LEU281A, LEU281D, LEU328A, LEU328D, LEU32A, LEU32D, LEU340A, LEU340D, LEU348A, LEU348D, LEU357A, LEU357D, LEU43A, LEU43D, LEU55A, LEU55D, MET277A, MET277D, MET284A, MET284D, MET285A, MET285D, MET351A, MET351D, MET36A, MET36D, PHE158A, PHE158D, PHE214A, PHE214D, PHE325A, PHE325D, PHE347A, PHE347D, PHE52A, PHE52D, PRO215A, PRO215D, PRO216A, PRO216D, PRO239A, PRO239D, PRO240A, PRO240D, PRO280A, PRO280D, PRO320A, PRO320D, PRO324A, PRO324D, PRO341A, PRO341D, PRO343A, PRO343D, PRO38A, PRO38D, SER242A, SER242D, SER26A, SER26D, SER276A, SER276D, SER319A, SER319D, SER339A, SER339D, SER40A, SER40D, SER59A, SER59D, THR24A, THR24D, THR33A, THR33D, THR48A, THR48D, TYR220A, TYR220D, TYR318A, TYR318D, TYR322A, TYR322D, TYR344A, TYR344D, VAL187A, VAL187D, VAL286A, VAL286D, VAL56A, VAL56D
• B-C: ALA275B, ALA275C, ALA282B, ALA282C, ALA28B, ALA28C, ALA29B, ALA29C, ALA30B, ALA30C, ALA349B, ALA349C, ALA34B, ALA34C, ALA359B, ALA359C, ALA44B, ALA44C, ALA58B, ALA58C, ARG283B, ARG283C, ARG35B, ARG35C, ARG50B, ARG50C, ARG51B, ARG51C, ASN31B, ASN31C, ASN354B, ASP217B, ASP217C, ASP274B, ASP274C, ASP279B, ASP279C, ASP342B, ASP342C, ASP358B, ASP358C, ASP47B, ASP47C, CYS213B, CYS213C, CYS57B, CYS57C, GLN210B, GLN210C, GLN37B, GLN37C, GLN61B, GLN61C, GLU346B, GLU346C, GLU360B, GLU360C, GLU54B, GLU54C, GLY157B, GLY157C, GLY241B, GLY241C, GLY243B, GLY243C, GLY25B, GLY25C, GLY350B, GLY350C, GLY352B, GLY352C, GLY353B, GLY353C, GLY60B, GLY60C, HIS188B, HIS188C, HIS211B, HIS211C, HIS321B, HIS321C, HIS41B, HIS41C, HIS42B, HIS42C, HIS45B, HIS45C, HIS53B, HIS53C, ILE106B, ILE106C, ILE39B, ILE39C, LEU212B, LEU212C, LEU278B, LEU278C, LEU27B, LEU27C, LEU281B, LEU281C, LEU328B, LEU328C, LEU32B, LEU32C, LEU340B, LEU340C, LEU348B, LEU348C, LEU357B, LEU357C, LEU43B, LEU43C, LEU55B, LEU55C, MET277B, MET277C, MET284B, MET284C, MET285B, MET285C, MET351B, MET351C, MET36B, MET36C, PHE158B, PHE158C, PHE214B, PHE214C, PHE325B, PHE325C, PHE347B, PHE347C, PHE52B, PHE52C, PRO215B, PRO215C, PRO216B, PRO216C, PRO239B, PRO239C, PRO240B, PRO240C, PRO280B, PRO280C, PRO320B, PRO320C, PRO324B, PRO324C, PRO341B, PRO341C, PRO343B, PRO343C, PRO38B, PRO38C, SER242B, SER242C, SER26B, SER26C, SER276B, SER276C, SER319B, SER319C, SER339B, SER339C, SER40B, SER40C, SER59B, SER59C, THR24B, THR24C, THR33B, THR33C, THR48B, THR48C, TYR220B, TYR220C, TYR318B, TYR318C, TYR322B, TYR322C, TYR344B, TYR344C, VAL187B, VAL187C, VAL286B, VAL286C, VAL56B, VAL56C
• C-D: ALA226C, ARG224C, ARG338D, ASN191C, ASN199C, ASN233C, ASN235C, ASP195C, ASP217C, GLN194C, GLU223C, GLY192C, GLY219C, GLY225C, GLY227C, GLY229C, GLY231C, GLY336D, HIS189C, HIS211C, HIS230C, HIS2D, HIS3D, HIS4D, HIS5D, HIS64D, HIS6D, HIS7D, LEU212C, MET156C, MET1D, PRO151C, PRO215C, PRO216C, SER218C, SER221C, SER339D, THR222C, TRP198C, TYR220C, VAL337D