FMO DATABASE

FMODB ID: LNLQ9

Calculation Name: 3K86-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K86

Chain ID: A

ChEMBL ID:

UniProt ID: O87008

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	164
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1476618.113649
FMO2-HF: Nuclear repulsion	1414566.590044
FMO2-HF: Total energy	-62051.523605
FMO2-MP2: Total energy	-62229.421525

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1014:PHE)

Summations of interaction energy for fragment #1(A:1014:PHE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-1.061	0.74	0.036	-0.883	-0.954	0

Interaction energy analysis for fragmet #1(A:1014:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.032

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].
3	A	1016	THR	0	-0.035	-0.016	3.342	-2.229	-0.428	0.036	-0.883	-0.954
4	A	1017	VAL	0	0.021	0.010	5.677	0.433	0.433	0.000	0.000	0.000
5	A	1018	ALA	0	0.052	0.029	8.238	0.038	0.038	0.000	0.000	0.000
6	A	1019	SER	0	0.019	-0.013	11.627	0.049	0.049	0.000	0.000	0.000
7	A	1020	PHE	0	-0.060	-0.028	13.953	0.039	0.039	0.000	0.000	0.000
8	A	1021	ASP	-1	-0.849	-0.932	11.967	-0.411	-0.411	0.000	0.000	0.000
9	A	1022	PHE	0	0.035	0.025	11.801	0.028	0.028	0.000	0.000	0.000
10	A	1023	ARG	1	0.975	0.977	13.562	0.324	0.324	0.000	0.000	0.000
11	A	1024	ASP	-1	-0.791	-0.867	17.198	-0.159	-0.159	0.000	0.000	0.000
12	A	1025	ALA	0	0.003	0.011	14.721	0.031	0.031	0.000	0.000	0.000
13	A	1026	LEU	0	0.011	0.000	15.794	0.029	0.029	0.000	0.000	0.000
14	A	1027	SER	0	-0.107	-0.060	18.160	0.029	0.029	0.000	0.000	0.000
15	A	1028	LYS	1	0.864	0.923	18.137	0.225	0.225	0.000	0.000	0.000
16	A	1029	ALA	0	0.032	0.033	19.055	0.013	0.013	0.000	0.000	0.000
17	A	1030	SER	0	-0.022	-0.007	21.112	0.011	0.011	0.000	0.000	0.000
18	A	1031	THR	0	-0.021	-0.002	23.051	-0.007	-0.007	0.000	0.000	0.000
19	A	1032	PRO	0	0.041	0.019	25.615	0.008	0.008	0.000	0.000	0.000
20	A	1033	VAL	0	-0.018	-0.007	28.038	-0.009	-0.009	0.000	0.000	0.000
21	A	1034	THR	0	-0.025	-0.027	29.555	0.006	0.006	0.000	0.000	0.000
22	A	1035	VAL	0	0.012	0.008	31.678	-0.003	-0.003	0.000	0.000	0.000
23	A	1036	VAL	0	-0.019	0.004	29.869	0.002	0.002	0.000	0.000	0.000
24	A	1037	ALA	0	0.016	0.001	33.239	0.000	0.000	0.000	0.000	0.000
25	A	1038	THR	0	-0.020	-0.016	36.198	0.000	0.000	0.000	0.000	0.000
26	A	1039	ASN	0	0.023	-0.014	38.108	0.002	0.002	0.000	0.000	0.000
27	A	1040	GLY	0	0.023	0.032	41.604	-0.001	-0.001	0.000	0.000	0.000
28	A	1041	PRO	0	-0.014	-0.009	42.088	0.001	0.001	0.000	0.000	0.000
29	A	1042	PHE	0	-0.018	-0.003	39.500	0.002	0.002	0.000	0.000	0.000
30	A	1043	GLY	0	0.031	0.028	41.008	-0.001	-0.001	0.000	0.000	0.000
31	A	1044	LEU	0	-0.015	0.002	41.225	-0.003	-0.003	0.000	0.000	0.000
32	A	1045	ALA	0	0.007	-0.019	36.801	-0.001	-0.001	0.000	0.000	0.000
33	A	1046	GLY	0	0.018	-0.017	35.043	0.000	0.000	0.000	0.000	0.000
34	A	1047	LEU	0	-0.039	-0.020	28.904	0.001	0.001	0.000	0.000	0.000
35	A	1048	THR	0	0.012	0.001	30.105	0.001	0.001	0.000	0.000	0.000
36	A	1049	CYS	0	-0.065	-0.020	26.219	-0.012	-0.012	0.000	0.000	0.000
37	A	1050	SER	0	0.044	0.029	24.572	0.005	0.005	0.000	0.000	0.000
38	A	1051	ALA	0	-0.019	0.001	21.447	-0.004	-0.004	0.000	0.000	0.000
39	A	1052	VAL	0	0.016	-0.004	23.146	-0.004	-0.004	0.000	0.000	0.000
40	A	1053	CYS	0	-0.062	-0.025	23.402	-0.003	-0.003	0.000	0.000	0.000
41	A	1054	SER	0	0.052	0.028	25.791	0.003	0.003	0.000	0.000	0.000
42	A	1055	VAL	0	-0.044	-0.018	24.252	-0.010	-0.010	0.000	0.000	0.000
43	A	1056	CYS	0	-0.019	-0.015	26.208	-0.002	-0.002	0.000	0.000	0.000
44	A	1057	ASP	-1	-0.805	-0.889	28.981	-0.078	-0.078	0.000	0.000	0.000
45	A	1058	ARG	1	0.796	0.903	31.895	0.075	0.075	0.000	0.000	0.000
46	A	1059	PRO	0	0.097	0.053	31.333	-0.001	-0.001	0.000	0.000	0.000
47	A	1060	PRO	0	0.004	0.017	32.052	-0.006	-0.006	0.000	0.000	0.000
48	A	1061	THR	0	-0.018	-0.011	28.132	0.000	0.000	0.000	0.000	0.000
49	A	1062	VAL	0	-0.007	-0.015	28.141	-0.003	-0.003	0.000	0.000	0.000
50	A	1063	LEU	0	-0.018	-0.004	21.892	-0.003	-0.003	0.000	0.000	0.000
51	A	1064	LEU	0	0.024	0.008	25.262	0.002	0.002	0.000	0.000	0.000
52	A	1065	CYS	0	-0.027	0.002	21.017	-0.010	-0.010	0.000	0.000	0.000
53	A	1066	ILE	0	0.023	0.012	23.145	-0.002	-0.002	0.000	0.000	0.000
54	A	1067	ASN	0	-0.028	-0.022	22.879	0.004	0.004	0.000	0.000	0.000
55	A	1068	ARG	1	0.867	0.899	20.600	0.231	0.231	0.000	0.000	0.000
56	A	1069	LYS	1	0.949	0.986	25.568	0.162	0.162	0.000	0.000	0.000
57	A	1070	SER	0	-0.044	-0.012	28.523	0.011	0.011	0.000	0.000	0.000
58	A	1071	TYR	0	0.035	0.007	30.695	-0.002	-0.002	0.000	0.000	0.000
59	A	1072	ALA	0	0.046	0.021	32.425	0.002	0.002	0.000	0.000	0.000
60	A	1073	ALA	0	0.010	0.007	28.693	0.001	0.001	0.000	0.000	0.000
61	A	1074	GLY	0	0.016	0.012	30.695	0.000	0.000	0.000	0.000	0.000
62	A	1075	ILE	0	0.030	0.021	32.836	0.002	0.002	0.000	0.000	0.000
63	A	1076	ILE	0	-0.026	-0.012	31.384	0.002	0.002	0.000	0.000	0.000
64	A	1077	LYS	1	0.802	0.881	26.391	0.148	0.148	0.000	0.000	0.000
65	A	1078	SER	0	-0.041	-0.010	32.401	0.002	0.002	0.000	0.000	0.000
66	A	1079	ASN	0	0.006	-0.016	35.950	0.007	0.007	0.000	0.000	0.000
67	A	1080	GLY	0	0.001	0.019	35.106	0.003	0.003	0.000	0.000	0.000
68	A	1081	VAL	0	-0.001	-0.003	35.808	-0.002	-0.002	0.000	0.000	0.000
69	A	1082	LEU	0	-0.046	-0.015	31.256	-0.002	-0.002	0.000	0.000	0.000
70	A	1083	SER	0	0.027	0.020	35.790	0.000	0.000	0.000	0.000	0.000
71	A	1084	VAL	0	-0.016	-0.017	30.743	-0.006	-0.006	0.000	0.000	0.000
72	A	1085	ASN	0	-0.006	-0.013	33.767	0.009	0.009	0.000	0.000	0.000
73	A	1086	TRP	0	0.026	0.001	29.567	-0.003	-0.003	0.000	0.000	0.000
74	A	1087	LEU	0	0.025	0.008	34.201	0.005	0.005	0.000	0.000	0.000
75	A	1088	ALA	0	0.055	0.036	35.888	-0.002	-0.002	0.000	0.000	0.000
76	A	1089	ALA	0	-0.032	-0.025	37.284	-0.001	-0.001	0.000	0.000	0.000
77	A	1090	GLY	0	0.015	0.007	38.328	0.000	0.000	0.000	0.000	0.000
78	A	1091	GLN	0	0.014	0.010	38.634	-0.002	-0.002	0.000	0.000	0.000
79	A	1092	ALA	0	0.032	0.011	36.559	-0.003	-0.003	0.000	0.000	0.000
80	A	1093	VAL	0	0.036	0.011	37.090	-0.004	-0.004	0.000	0.000	0.000
81	A	1094	ILE	0	0.036	0.038	38.116	-0.001	-0.001	0.000	0.000	0.000
82	A	1095	SER	0	0.046	0.013	33.007	-0.005	-0.005	0.000	0.000	0.000
83	A	1096	GLN	0	0.020	0.024	34.091	-0.010	-0.010	0.000	0.000	0.000
84	A	1097	THR	0	0.012	-0.008	35.829	-0.001	-0.001	0.000	0.000	0.000
85	A	1098	PHE	0	-0.007	-0.006	34.851	-0.001	-0.001	0.000	0.000	0.000
86	A	1099	ALA	0	-0.046	-0.020	31.569	-0.005	-0.005	0.000	0.000	0.000
87	A	1100	GLY	0	-0.015	0.001	32.742	-0.004	-0.004	0.000	0.000	0.000
88	A	1101	VAL	0	-0.030	-0.016	34.623	0.003	0.003	0.000	0.000	0.000
89	A	1102	GLY	0	0.001	-0.007	36.861	0.002	0.002	0.000	0.000	0.000
90	A	1103	SER	0	-0.069	-0.035	38.527	0.003	0.003	0.000	0.000	0.000
91	A	1104	VAL	0	0.015	0.019	39.519	0.002	0.002	0.000	0.000	0.000
92	A	1105	PRO	0	0.044	0.023	40.093	-0.005	-0.005	0.000	0.000	0.000
93	A	1106	MET	0	-0.032	0.012	35.342	-0.001	-0.001	0.000	0.000	0.000
94	A	1107	GLU	-1	-0.869	-0.946	40.190	-0.062	-0.062	0.000	0.000	0.000
95	A	1108	GLU	-1	-0.885	-0.944	43.332	-0.052	-0.052	0.000	0.000	0.000
96	A	1109	ARG	1	0.746	0.883	35.410	0.085	0.085	0.000	0.000	0.000
97	A	1110	PHE	0	-0.005	-0.025	38.884	-0.002	-0.002	0.000	0.000	0.000
98	A	1111	ALA	0	0.024	0.023	44.337	0.002	0.002	0.000	0.000	0.000
99	A	1112	ASP	-1	-0.792	-0.859	45.306	-0.056	-0.056	0.000	0.000	0.000
100	A	1113	LYS	1	0.912	0.925	47.542	0.046	0.046	0.000	0.000	0.000
101	A	1114	GLY	0	-0.001	0.014	45.874	0.001	0.001	0.000	0.000	0.000
102	A	1115	TRP	0	-0.037	-0.001	38.204	-0.003	-0.003	0.000	0.000	0.000
103	A	1116	GLN	0	-0.028	-0.013	44.737	0.005	0.005	0.000	0.000	0.000
104	A	1117	THR	0	0.049	0.029	44.502	-0.002	-0.002	0.000	0.000	0.000
105	A	1118	ILE	0	-0.072	-0.031	42.086	0.002	0.002	0.000	0.000	0.000
106	A	1119	ALA	0	-0.014	-0.013	43.125	0.002	0.002	0.000	0.000	0.000
107	A	1120	THR	0	-0.040	-0.063	39.420	0.002	0.002	0.000	0.000	0.000
108	A	1121	GLY	0	0.015	0.017	42.705	0.001	0.001	0.000	0.000	0.000
109	A	1122	ALA	0	-0.011	0.002	39.221	0.001	0.001	0.000	0.000	0.000
110	A	1123	PRO	0	-0.016	-0.006	39.709	0.003	0.003	0.000	0.000	0.000
111	A	1124	TYR	0	-0.044	-0.021	38.314	-0.006	-0.006	0.000	0.000	0.000
112	A	1125	ARG	1	0.701	0.796	39.511	0.066	0.066	0.000	0.000	0.000
113	A	1126	MET	0	-0.009	-0.011	41.474	-0.002	-0.002	0.000	0.000	0.000
114	A	1127	ASP	-1	-0.743	-0.849	43.197	-0.060	-0.060	0.000	0.000	0.000
115	A	1128	ALA	0	-0.037	-0.011	38.106	-0.001	-0.001	0.000	0.000	0.000
116	A	1129	ALA	0	0.025	0.012	36.835	0.002	0.002	0.000	0.000	0.000
117	A	1130	VAL	0	-0.044	-0.014	35.186	0.002	0.002	0.000	0.000	0.000
118	A	1131	SER	0	-0.011	0.002	36.752	-0.003	-0.003	0.000	0.000	0.000
119	A	1132	PHE	0	0.017	-0.007	32.968	0.003	0.003	0.000	0.000	0.000
120	A	1133	ASP	-1	-0.707	-0.811	36.453	-0.073	-0.073	0.000	0.000	0.000
121	A	1134	CYS	0	-0.019	-0.009	33.897	-0.001	-0.001	0.000	0.000	0.000
122	A	1135	THR	0	0.058	0.036	35.585	0.002	0.002	0.000	0.000	0.000
123	A	1136	ILE	0	-0.064	-0.041	30.252	-0.005	-0.005	0.000	0.000	0.000
124	A	1137	ALA	0	0.008	0.018	30.681	0.005	0.005	0.000	0.000	0.000
125	A	1138	ASN	0	0.003	-0.008	24.401	0.004	0.004	0.000	0.000	0.000
126	A	1139	ILE	0	-0.015	-0.013	24.783	-0.003	-0.003	0.000	0.000	0.000
127	A	1140	VAL	0	0.009	0.022	19.130	-0.001	-0.001	0.000	0.000	0.000
128	A	1141	ASP	-1	-0.772	-0.851	21.130	-0.194	-0.194	0.000	0.000	0.000
129	A	1142	VAL	0	0.029	0.016	15.092	-0.021	-0.021	0.000	0.000	0.000
130	A	1143	GLY	0	0.034	0.025	16.575	0.002	0.002	0.000	0.000	0.000
131	A	1144	SER	0	-0.052	-0.042	17.189	0.032	0.032	0.000	0.000	0.000
132	A	1145	HIS	0	-0.001	0.006	19.882	0.022	0.022	0.000	0.000	0.000
133	A	1146	SER	0	0.017	-0.012	21.149	-0.006	-0.006	0.000	0.000	0.000
134	A	1147	VAL	0	-0.006	-0.005	19.248	0.006	0.006	0.000	0.000	0.000
135	A	1148	ILE	0	0.018	0.005	22.594	0.005	0.005	0.000	0.000	0.000
136	A	1149	PHE	0	0.008	-0.009	21.456	-0.002	-0.002	0.000	0.000	0.000
137	A	1150	ALA	0	0.019	-0.004	27.241	0.006	0.006	0.000	0.000	0.000
138	A	1151	GLU	-1	-0.880	-0.937	30.932	-0.092	-0.092	0.000	0.000	0.000
139	A	1152	VAL	0	-0.047	-0.035	33.494	0.003	0.003	0.000	0.000	0.000
140	A	1153	VAL	0	-0.009	-0.010	35.994	0.003	0.003	0.000	0.000	0.000
141	A	1154	ALA	0	-0.010	-0.003	39.529	0.004	0.004	0.000	0.000	0.000
142	A	1155	ARG	1	0.878	0.923	39.256	0.060	0.060	0.000	0.000	0.000
143	A	1156	ASN	0	-0.034	-0.024	40.417	0.003	0.003	0.000	0.000	0.000
144	A	1157	HIS	0	0.014	-0.001	38.055	-0.004	-0.004	0.000	0.000	0.000
145	A	1158	ALA	0	0.028	0.035	42.189	0.003	0.003	0.000	0.000	0.000
146	A	1159	GLU	-1	-0.913	-0.958	44.166	-0.045	-0.045	0.000	0.000	0.000
147	A	1160	GLU	-1	-0.954	-0.973	43.145	-0.054	-0.054	0.000	0.000	0.000
148	A	1161	CYS	0	-0.063	-0.035	41.578	0.000	0.000	0.000	0.000	0.000
149	A	1162	THR	0	-0.006	-0.001	37.574	-0.001	-0.001	0.000	0.000	0.000
150	A	1163	PRO	0	0.014	0.013	33.409	0.000	0.000	0.000	0.000	0.000
151	A	1164	LEU	0	-0.033	0.005	33.356	0.001	0.001	0.000	0.000	0.000
152	A	1165	ILE	0	-0.027	-0.019	28.818	-0.005	-0.005	0.000	0.000	0.000
153	A	1166	TYR	0	-0.013	-0.006	26.087	0.001	0.001	0.000	0.000	0.000
154	A	1167	HIS	0	0.002	-0.024	24.398	-0.001	-0.001	0.000	0.000	0.000
155	A	1168	ARG	1	0.921	0.960	23.884	0.129	0.129	0.000	0.000	0.000
156	A	1169	ARG	1	0.840	0.898	21.529	0.175	0.175	0.000	0.000	0.000
157	A	1170	GLN	0	-0.028	0.008	27.366	0.011	0.011	0.000	0.000	0.000
158	A	1171	TYR	0	0.015	-0.002	29.988	-0.006	-0.006	0.000	0.000	0.000
159	A	1172	ALA	0	-0.017	-0.007	31.504	0.004	0.004	0.000	0.000	0.000
160	A	1173	THR	0	0.024	-0.008	33.455	0.001	0.001	0.000	0.000	0.000
161	A	1174	THR	0	0.012	0.011	33.087	-0.001	-0.001	0.000	0.000	0.000
162	A	1175	ARG	1	0.904	0.940	35.074	0.066	0.066	0.000	0.000	0.000
163	A	1176	SER	0	0.050	0.033	35.523	-0.003	-0.003	0.000	0.000	0.000
164	A	1177	LEU	0	0.040	0.028	31.903	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1014:PHE)