1ND6

crystal structures of human prostatic acid phosphatase in complex with a phosphate ion and alpha-benzylaminobenzylphosphonic acid update the mechanistic picture and offer new insights into inhibitor design

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 146
  • Norm. En. per Res.: -3.1976
• 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	-21.8315	-58.0201	-386.991	-466.8426	146	19	6	15558	6	29	24
A-C	-11.2277	-5.045	-107.219	-123.4916	55	14	2	4806	0	17	13
A-D	-30.9722	-5.5279	-98.3322	-134.8323	94	11	0	4872	0	31	29
B-C	0.0	0.0	-0.001	-0.001	2	0	0	2	0	0	0
B-D	-14.7887	0.2147	-64.3188	-78.8928	33	2	1	2751	0	10	9
C-D	-14.7511	-58.3905	-389.456	-462.5975	145	22	6	15410	6	28	26

Interface residues

• A-B: ALA1083B, ALA1088B, ALA1089B, ALA84A, ALA89A, ALA90A, ARG1072B, ARG1078B, ARG73A, ARG79A, ASN101A, ASN1086B, ASN1100B, ASN87A, ASP1075B, ASP1077B, ASP1118B, ASP119A, ASP76A, ASP78A, GLN1032B, GLN1036B, GLN1039B, GLN1044B, GLN107A, GLN1106B, GLN1119B, GLN120A, GLN33A, GLN37A, GLN40A, GLN45A, GLU1027B, GLU1043B, GLU1047B, GLU1050B, GLU1067B, GLU1117B, GLU118A, GLU28A, GLU44A, GLU48A, GLU51A, GLU68A, GLU95A, GLY1033B, GLY1035B, GLY1041B, GLY1095B, GLY34A, GLY42A, GLY96A, HIS1045B, HIS1066B, HIS1111B, HIS112A, HIS46A, HIS67A, ILE103A, ILE1071B, ILE1098B, ILE109A, ILE1102B, ILE1108B, ILE72A, ILE99A, LEU1037B, LEU1040B, LEU104A, LEU105A, LEU1080B, LEU1087B, LEU1103B, LEU1104B, LEU1115B, LEU116A, LEU38A, LEU41A, LEU81A, LEU88A, LYS1065B, LYS1248B, LYS249A, LYS66A, MET1042B, MET1081B, MET1084B, MET43A, MET82A, MET85A, PHE1034B, PHE35A, PRO102A, PRO1031B, PRO108A, PRO1092B, PRO1093B, PRO1101B, PRO1107B, PRO1109B, PRO110A, PRO1114B, PRO115A, PRO32A, PRO93A, PRO94A, SER1015B, SER1073B, SER1082B, SER1097B, SER64A, SER74A, SER83A, SER98A, THR1038B, THR1074B, THR1079B, THR1085B, THR1112B, THR113A, THR39A, THR75A, THR80A, THR86A, TRP100A, TRP1030B, TRP106A, TRP1099B, TRP1105B, TRP31A, TYR1046B, TYR1064B, TYR1070B, TYR47A, TYR65A, TYR71A, VAL1069B, VAL1076B, VAL1096B, VAL1110B, VAL1113B, VAL111A, VAL114A, VAL70A, VAL77A, VAL97A
• A-C: ALA2241C, ARG2240C, ASN188A, ASN2232C, ASN2236C, ASP2334C, ASP24A, GLN2068C, GLN2119C, GLN2243C, GLN2333C, GLU184A, GLU2067C, GLU2117C, GLU2233C, GLU28A, HIS187A, HIS2066C, HIS2237C, ILE2244C, ILE2251C, ILE2331C, ILE26A, LEU162A, LEU191A, LEU2235C, LEU2320C, LYS161A, LYS2239C, LYS2248C, LYS27A, MET2238C, PHE189A, PRO192A, PRO2245C, PRO22A, PRO2332C, PRO25A, PRO32A, SER193A, SER2116C, SER2246C, SER29A, SER30A, THR190A, THR196A, THR2242C, THR23A, TRP194A, TRP2335C, TRP31A, TYR2070C, TYR2247C, VAL2113C, VAL2229C
• A-D: ALA157A, ALA3156D, ARG127A, ARG3126D, ASN128A, ASN3127D, ASP119A, ASP169A, ASP19A, ASP3018D, ASP3118D, ASP3168D, CYS129A, CYS3128D, GLN120A, GLN133A, GLN146A, GLN168A, GLN3132D, GLN3145D, GLN3167D, GLU118A, GLU134A, GLU138A, GLU28A, GLU3027D, GLU3117D, GLU3133D, GLU3135D, GLU3137D, GLY160A, GLY164A, GLY167A, GLY3033D, GLY3159D, GLY3163D, GLY3166D, HIS150A, HIS166A, HIS3165D, ILE156A, ILE18A, ILE3155D, LEU116A, LEU140A, LEU159A, LEU162A, LEU165A, LEU3115D, LEU3139D, LEU3158D, LEU3161D, LEU3164D, LEU3169D, LYS141A, LYS153A, LYS161A, LYS176A, LYS3140D, LYS3152D, LYS3160D, LYS3175D, PHE126A, PHE171A, PHE3034D, PHE3125D, PHE3144D, PHE3170D, PRO115A, PRO125A, PRO130A, PRO22A, PRO3021D, PRO3114D, PRO3124D, PRO3129D, SER117A, SER137A, SER163A, SER29A, SER3116D, SER3136D, SER3162D, THR158A, THR23A, THR3022D, THR3341D, THR342A, TRP3335D, TRP336A, TYR123A, TYR3122D, VAL114A, VAL3076D
• B-C: PRO2245C, VAL1096B
• B-D: ARG1240B, ASN1232B, ASN1236B, ASN3187D, ASP3023D, GLN1119B, GLN1243B, GLU1067B, GLU3027D, GLU3183D, HIS1066B, HIS1237B, HIS3186D, ILE1244B, ILE3025D, LEU3190D, LYS1239B, LYS1248B, LYS3026D, LYS3160D, PHE3188D, PRO1245B, PRO3024D, PRO3031D, PRO3191D, SER1246B, SER3028D, SER3029D, SER3192D, THR1242B, THR3189D, TRP3030D, TYR1247B
• C-D: ALA2083C, ALA2088C, ALA2089C, ALA3083D, ALA3088D, ALA3089D, ARG2072C, ARG2078C, ARG3072D, ARG3078D, ASN2086C, ASN2100C, ASN3086D, ASN3100D, ASP2075C, ASP2077C, ASP2118C, ASP3075D, ASP3077D, ASP3118D, GLN2032C, GLN2036C, GLN2039C, GLN2044C, GLN2106C, GLN2119C, GLN3032D, GLN3036D, GLN3039D, GLN3044D, GLN3106D, GLN3119D, GLU2027C, GLU2043C, GLU2047C, GLU2050C, GLU2067C, GLU2117C, GLU3027D, GLU3043D, GLU3047D, GLU3050D, GLU3067D, GLU3117D, GLY2033C, GLY2035C, GLY2041C, GLY2095C, GLY3033D, GLY3041D, GLY3095D, HIS2045C, HIS2066C, HIS2111C, HIS3045D, HIS3066D, HIS3111D, ILE2071C, ILE2098C, ILE2102C, ILE2108C, ILE3071D, ILE3098D, ILE3102D, ILE3108D, LEU2037C, LEU2040C, LEU2080C, LEU2087C, LEU2103C, LEU2104C, LEU2115C, LEU3037D, LEU3040D, LEU3080D, LEU3087D, LEU3103D, LEU3104D, LEU3115D, LYS2065C, LYS3065D, LYS3248D, MET2042C, MET2081C, MET2084C, MET3042D, MET3081D, MET3084D, PHE2034C, PHE3034D, PRO2031C, PRO2092C, PRO2093C, PRO2101C, PRO2107C, PRO2109C, PRO2114C, PRO3031D, PRO3092D, PRO3093D, PRO3101D, PRO3107D, PRO3109D, PRO3114D, SER2015C, SER2063C, SER2073C, SER2082C, SER2097C, SER2116C, SER3073D, SER3082D, SER3097D, THR2038C, THR2074C, THR2079C, THR2085C, THR2112C, THR3038D, THR3074D, THR3079D, THR3085D, THR3112D, TRP2030C, TRP2099C, TRP2105C, TRP3030D, TRP3099D, TRP3105D, TYR2046C, TYR2064C, TYR2070C, TYR3046D, TYR3064D, TYR3070D, VAL2069C, VAL2076C, VAL2096C, VAL2110C, VAL2113C, VAL3069D, VAL3076D, VAL3096D, VAL3110D, VAL3113D