FMO DATABASE

FMODB ID: JQM49

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	OptH
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	-1478479.859888
FMO2-HF: Nuclear repulsion	1416429.977834
FMO2-HF: Total energy	-62049.882054
FMO2-MP2: Total energy	-62227.942704

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.
-0.094	1.795	0.018	-0.859	-1.048	-0.001

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 : -0.026 / q_NPA : -0.031

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	1016	THR	0	-0.042	-0.017	3.452	-1.156	0.733	0.018	-0.859	-1.048	-0.001
4	A	1017	VAL	0	0.039	0.019	5.513	0.342	0.342	0.000	0.000	0.000	0.000
5	A	1018	ALA	0	0.054	0.031	8.014	0.008	0.008	0.000	0.000	0.000	0.000
6	A	1019	SER	0	0.017	-0.011	11.464	0.049	0.049	0.000	0.000	0.000	0.000
7	A	1020	PHE	0	-0.039	-0.037	13.848	0.042	0.042	0.000	0.000	0.000	0.000
8	A	1021	ASP	-1	-0.837	-0.916	11.928	-0.372	-0.372	0.000	0.000	0.000	0.000
9	A	1022	PHE	0	0.005	0.008	12.069	0.029	0.029	0.000	0.000	0.000	0.000
10	A	1023	ARG	1	0.936	0.955	13.579	0.357	0.357	0.000	0.000	0.000	0.000
11	A	1024	ASP	-1	-0.961	-0.960	16.932	-0.177	-0.177	0.000	0.000	0.000	0.000
12	A	1025	ALA	0	0.058	0.034	14.747	0.032	0.032	0.000	0.000	0.000	0.000
13	A	1026	LEU	0	-0.008	-0.007	15.997	0.031	0.031	0.000	0.000	0.000	0.000
14	A	1027	SER	0	-0.117	-0.051	18.265	0.029	0.029	0.000	0.000	0.000	0.000
15	A	1028	LYS	1	0.933	0.944	19.663	0.169	0.169	0.000	0.000	0.000	0.000
16	A	1029	ALA	0	0.013	0.022	19.320	0.013	0.013	0.000	0.000	0.000	0.000
17	A	1030	SER	0	-0.051	-0.024	21.323	0.001	0.001	0.000	0.000	0.000	0.000
18	A	1031	THR	0	0.022	0.018	23.145	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	1032	PRO	0	0.012	0.010	25.746	0.008	0.008	0.000	0.000	0.000	0.000
20	A	1033	VAL	0	0.012	-0.003	28.180	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	1034	THR	0	-0.026	-0.025	29.526	0.006	0.006	0.000	0.000	0.000	0.000
22	A	1035	VAL	0	0.019	0.004	31.612	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	1036	VAL	0	-0.029	-0.007	29.807	0.003	0.003	0.000	0.000	0.000	0.000
24	A	1037	ALA	0	0.015	0.004	33.112	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	1038	THR	0	-0.026	-0.021	36.015	0.000	0.000	0.000	0.000	0.000	0.000
26	A	1039	ASN	0	0.059	0.001	38.008	0.001	0.001	0.000	0.000	0.000	0.000
27	A	1040	GLY	0	0.012	0.019	41.172	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	1041	PRO	0	-0.014	-0.002	42.072	0.001	0.001	0.000	0.000	0.000	0.000
29	A	1042	PHE	0	-0.025	-0.014	39.515	0.001	0.001	0.000	0.000	0.000	0.000
30	A	1043	GLY	0	0.030	0.029	41.114	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	1044	LEU	0	0.007	0.015	40.800	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	1045	ALA	0	-0.015	-0.034	36.517	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	1046	GLY	0	0.037	-0.007	35.181	0.001	0.001	0.000	0.000	0.000	0.000
34	A	1047	LEU	0	-0.053	-0.035	28.678	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	1048	THR	0	-0.007	-0.003	29.979	0.002	0.002	0.000	0.000	0.000	0.000
36	A	1049	CYS	0	-0.061	-0.005	26.052	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	1050	SER	0	0.020	0.024	24.647	0.006	0.006	0.000	0.000	0.000	0.000
38	A	1051	ALA	0	-0.012	0.001	21.556	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	1052	VAL	0	0.041	0.004	23.278	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	1053	CYS	0	-0.078	-0.027	22.860	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	1054	SER	0	0.040	0.015	25.398	0.002	0.002	0.000	0.000	0.000	0.000
42	A	1055	VAL	0	-0.048	-0.027	24.247	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	1056	CYS	0	-0.010	-0.010	25.976	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	1057	ASP	-1	-0.925	-0.963	28.585	-0.071	-0.071	0.000	0.000	0.000	0.000
45	A	1058	ARG	1	0.909	0.981	31.618	0.064	0.064	0.000	0.000	0.000	0.000
46	A	1059	PRO	0	0.085	0.028	31.139	0.001	0.001	0.000	0.000	0.000	0.000
47	A	1060	PRO	0	0.005	0.017	31.886	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	1061	THR	0	0.015	0.005	27.953	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	1062	VAL	0	-0.015	-0.010	28.025	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	1063	LEU	0	-0.007	-0.001	21.689	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	1064	LEU	0	0.027	0.008	25.187	0.002	0.002	0.000	0.000	0.000	0.000
52	A	1065	CYS	0	-0.037	-0.002	21.043	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	1066	ILE	0	0.018	0.006	23.146	0.002	0.002	0.000	0.000	0.000	0.000
54	A	1067	ASN	0	-0.007	-0.010	23.027	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	1068	ARG	1	0.876	0.912	20.828	0.247	0.247	0.000	0.000	0.000	0.000
56	A	1069	LYS	1	0.930	0.964	24.686	0.192	0.192	0.000	0.000	0.000	0.000
57	A	1070	SER	0	-0.053	-0.009	28.035	0.012	0.012	0.000	0.000	0.000	0.000
58	A	1071	TYR	0	0.114	0.041	30.402	0.000	0.000	0.000	0.000	0.000	0.000
59	A	1072	ALA	0	0.059	0.021	32.482	0.002	0.002	0.000	0.000	0.000	0.000
60	A	1073	ALA	0	-0.020	0.002	28.829	0.001	0.001	0.000	0.000	0.000	0.000
61	A	1074	GLY	0	0.012	-0.001	30.790	0.001	0.001	0.000	0.000	0.000	0.000
62	A	1075	ILE	0	0.014	0.012	33.073	0.002	0.002	0.000	0.000	0.000	0.000
63	A	1076	ILE	0	-0.021	-0.012	31.538	0.003	0.003	0.000	0.000	0.000	0.000
64	A	1077	LYS	1	0.853	0.911	26.761	0.151	0.151	0.000	0.000	0.000	0.000
65	A	1078	SER	0	-0.002	0.009	32.753	0.002	0.002	0.000	0.000	0.000	0.000
66	A	1079	ASN	0	0.001	0.005	36.115	0.008	0.008	0.000	0.000	0.000	0.000
67	A	1080	GLY	0	-0.002	0.013	34.957	0.003	0.003	0.000	0.000	0.000	0.000
68	A	1081	VAL	0	0.007	0.001	35.999	0.000	0.000	0.000	0.000	0.000	0.000
69	A	1082	LEU	0	-0.049	-0.018	31.382	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	1083	SER	0	0.070	0.022	35.833	0.001	0.001	0.000	0.000	0.000	0.000
71	A	1084	VAL	0	-0.049	-0.032	30.728	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	1085	ASN	0	-0.016	-0.018	33.641	0.010	0.010	0.000	0.000	0.000	0.000
73	A	1086	TRP	0	0.029	-0.001	29.584	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	1087	LEU	0	0.027	0.005	34.114	0.005	0.005	0.000	0.000	0.000	0.000
75	A	1088	ALA	0	0.036	0.014	35.635	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	1089	ALA	0	-0.023	-0.026	37.572	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	1090	GLY	0	-0.005	-0.001	38.598	0.000	0.000	0.000	0.000	0.000	0.000
78	A	1091	GLN	0	0.033	0.026	38.586	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	1092	ALA	0	0.041	0.013	36.625	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	1093	VAL	0	0.022	0.006	37.354	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	1094	ILE	0	0.036	0.027	37.798	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	1095	SER	0	0.032	0.000	33.194	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	1096	GLN	0	0.051	0.039	34.335	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	1097	THR	0	0.015	0.019	35.970	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	1098	PHE	0	-0.032	-0.011	34.654	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	1099	ALA	0	-0.032	-0.011	31.437	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	1100	GLY	0	-0.032	-0.012	32.661	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	1101	VAL	0	-0.023	-0.013	34.340	0.003	0.003	0.000	0.000	0.000	0.000
89	A	1102	GLY	0	-0.007	-0.009	36.596	0.003	0.003	0.000	0.000	0.000	0.000
90	A	1103	SER	0	-0.073	-0.034	38.330	0.002	0.002	0.000	0.000	0.000	0.000
91	A	1104	VAL	0	0.041	0.028	39.477	0.003	0.003	0.000	0.000	0.000	0.000
92	A	1105	PRO	0	0.063	0.030	40.199	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	1106	MET	0	-0.021	0.019	35.377	0.000	0.000	0.000	0.000	0.000	0.000
94	A	1107	GLU	-1	-0.915	-0.979	40.332	-0.062	-0.062	0.000	0.000	0.000	0.000
95	A	1108	GLU	-1	-0.934	-0.952	43.521	-0.055	-0.055	0.000	0.000	0.000	0.000
96	A	1109	ARG	1	0.788	0.902	35.416	0.088	0.088	0.000	0.000	0.000	0.000
97	A	1110	PHE	0	-0.055	-0.037	38.763	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	1111	ALA	0	0.017	0.025	44.166	0.002	0.002	0.000	0.000	0.000	0.000
99	A	1112	ASP	-1	-0.800	-0.893	45.660	-0.056	-0.056	0.000	0.000	0.000	0.000
100	A	1113	LYS	1	0.994	0.988	47.521	0.045	0.045	0.000	0.000	0.000	0.000
101	A	1114	GLY	0	-0.003	0.007	45.782	0.001	0.001	0.000	0.000	0.000	0.000
102	A	1115	TRP	0	-0.053	-0.013	37.965	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	1116	GLN	0	-0.030	-0.028	44.662	0.004	0.004	0.000	0.000	0.000	0.000
104	A	1117	THR	0	0.006	0.015	44.498	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	1118	ILE	0	-0.039	-0.022	42.243	0.002	0.002	0.000	0.000	0.000	0.000
106	A	1119	ALA	0	-0.012	-0.019	42.784	0.002	0.002	0.000	0.000	0.000	0.000
107	A	1120	THR	0	-0.015	-0.085	39.245	0.002	0.002	0.000	0.000	0.000	0.000
108	A	1121	GLY	0	0.004	0.006	42.564	0.001	0.001	0.000	0.000	0.000	0.000
109	A	1122	ALA	0	-0.017	-0.012	38.770	0.000	0.000	0.000	0.000	0.000	0.000
110	A	1123	PRO	0	-0.035	-0.006	39.857	0.003	0.003	0.000	0.000	0.000	0.000
111	A	1124	TYR	0	-0.046	0.072	38.135	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	1125	ARG	1	0.734	0.833	39.602	0.066	0.066	0.000	0.000	0.000	0.000
113	A	1126	MET	0	-0.017	-0.020	41.363	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	1127	ASP	-1	-0.789	-0.879	43.341	-0.059	-0.059	0.000	0.000	0.000	0.000
115	A	1128	ALA	0	-0.041	-0.012	37.992	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	1129	ALA	0	0.025	0.004	36.829	0.002	0.002	0.000	0.000	0.000	0.000
117	A	1130	VAL	0	-0.039	-0.010	35.383	0.002	0.002	0.000	0.000	0.000	0.000
118	A	1131	SER	0	-0.023	-0.009	36.678	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	1132	PHE	0	-0.004	-0.008	32.625	0.003	0.003	0.000	0.000	0.000	0.000
120	A	1133	ASP	-1	-0.690	-0.823	36.446	-0.073	-0.073	0.000	0.000	0.000	0.000
121	A	1134	CYS	0	-0.038	-0.019	33.109	0.002	0.002	0.000	0.000	0.000	0.000
122	A	1135	THR	0	0.076	0.042	35.521	0.003	0.003	0.000	0.000	0.000	0.000
123	A	1136	ILE	0	-0.093	-0.044	30.303	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	1137	ALA	0	0.026	0.020	30.434	0.004	0.004	0.000	0.000	0.000	0.000
125	A	1138	ASN	0	0.025	-0.004	25.021	0.004	0.004	0.000	0.000	0.000	0.000
126	A	1139	ILE	0	-0.019	-0.012	24.847	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	1140	VAL	0	0.009	0.017	19.203	0.000	0.000	0.000	0.000	0.000	0.000
128	A	1141	ASP	-1	-0.802	-0.862	20.904	-0.205	-0.205	0.000	0.000	0.000	0.000
129	A	1142	VAL	0	0.034	0.017	14.915	-0.028	-0.028	0.000	0.000	0.000	0.000
130	A	1143	GLY	0	0.029	0.020	16.473	0.002	0.002	0.000	0.000	0.000	0.000
131	A	1144	SER	0	-0.053	-0.046	17.058	0.033	0.033	0.000	0.000	0.000	0.000
132	A	1145	HIS	0	-0.003	0.005	19.440	0.021	0.021	0.000	0.000	0.000	0.000
133	A	1146	SER	0	0.009	-0.012	20.815	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	1147	VAL	0	-0.025	-0.024	19.311	0.005	0.005	0.000	0.000	0.000	0.000
135	A	1148	ILE	0	0.006	0.007	22.674	0.005	0.005	0.000	0.000	0.000	0.000
136	A	1149	PHE	0	0.006	-0.002	21.744	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	1150	ALA	0	0.021	-0.001	27.402	0.006	0.006	0.000	0.000	0.000	0.000
138	A	1151	GLU	-1	-0.899	-0.949	30.965	-0.088	-0.088	0.000	0.000	0.000	0.000
139	A	1152	VAL	0	-0.043	-0.025	33.524	0.002	0.002	0.000	0.000	0.000	0.000
140	A	1153	VAL	0	-0.014	-0.016	35.918	0.003	0.003	0.000	0.000	0.000	0.000
141	A	1154	ALA	0	-0.001	0.003	39.281	0.004	0.004	0.000	0.000	0.000	0.000
142	A	1155	ARG	1	0.870	0.911	38.864	0.055	0.055	0.000	0.000	0.000	0.000
143	A	1156	ASN	0	-0.037	-0.024	40.315	0.003	0.003	0.000	0.000	0.000	0.000
144	A	1157	HIS	0	0.030	0.021	38.110	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	1158	ALA	0	0.038	0.046	42.046	0.003	0.003	0.000	0.000	0.000	0.000
146	A	1159	GLU	-1	-0.938	-0.969	43.839	-0.043	-0.043	0.000	0.000	0.000	0.000
147	A	1160	GLU	-1	-0.961	-0.986	42.925	-0.049	-0.049	0.000	0.000	0.000	0.000
148	A	1161	CYS	0	-0.030	-0.008	41.134	0.000	0.000	0.000	0.000	0.000	0.000
149	A	1162	THR	0	-0.004	-0.008	37.938	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	1163	PRO	0	0.007	0.008	33.429	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	1164	LEU	0	-0.024	0.013	33.474	0.001	0.001	0.000	0.000	0.000	0.000
152	A	1165	ILE	0	-0.032	-0.022	28.811	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	1166	TYR	0	-0.004	-0.003	26.178	0.000	0.000	0.000	0.000	0.000	0.000
154	A	1167	HIS	0	-0.006	-0.026	24.525	0.000	0.000	0.000	0.000	0.000	0.000
155	A	1168	ARG	1	0.916	0.968	23.286	0.123	0.123	0.000	0.000	0.000	0.000
156	A	1169	ARG	1	0.935	0.957	21.541	0.179	0.179	0.000	0.000	0.000	0.000
157	A	1170	GLN	0	0.007	0.024	27.688	0.009	0.009	0.000	0.000	0.000	0.000
158	A	1171	TYR	0	-0.009	-0.013	30.260	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	1172	ALA	0	0.004	0.005	31.868	0.004	0.004	0.000	0.000	0.000	0.000
160	A	1173	THR	0	0.048	0.019	33.798	0.000	0.000	0.000	0.000	0.000	0.000
161	A	1174	THR	0	-0.011	-0.008	32.912	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	1175	ARG	1	0.954	0.981	35.275	0.060	0.060	0.000	0.000	0.000	0.000
163	A	1176	SER	0	0.044	0.028	35.674	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	1177	LEU	0	-0.007	-0.005	32.183	0.001	0.001	0.000	0.000	0.000	0.000

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