FMO DATABASE

FMODB ID: G59L1

Calculation Name: 3MC9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MC9

Chain ID: A

ChEMBL ID:

UniProt ID: Q8YUR6

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

Apendix: None

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	165
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1438783.894754
FMO2-HF: Nuclear repulsion	1376880.104929
FMO2-HF: Total energy	-61903.789825
FMO2-MP2: Total energy	-62089.163651

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:217:THR)

Summations of interaction energy for fragment #1(A:217:THR)

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.
-4.104	-0.679	0.055	-1.748	-1.731	0.001

Interaction energy analysis for fragmet #1(A:217:THR)

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 : 0.014

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	219	PRO	0	-0.009	-0.002	3.229	-3.162	-0.047	0.052	-1.684	-1.483	0.001
4	A	220	ARG	1	0.924	0.964	3.726	0.119	0.429	0.003	-0.064	-0.248	0.000
5	A	221	VAL	0	0.068	0.039	7.282	-0.164	-0.164	0.000	0.000	0.000	0.000
6	A	222	LEU	0	-0.044	-0.018	10.999	0.083	0.083	0.000	0.000	0.000	0.000
7	A	223	VAL	0	0.011	0.022	13.636	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	224	SER	0	-0.011	-0.008	16.142	0.008	0.008	0.000	0.000	0.000	0.000
9	A	225	GLU	-1	-0.866	-0.944	19.746	-0.038	-0.038	0.000	0.000	0.000	0.000
10	A	226	VAL	0	0.004	0.018	19.330	0.001	0.001	0.000	0.000	0.000	0.000
11	A	227	LEU	0	-0.059	-0.018	21.907	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	228	VAL	0	0.052	0.038	24.227	0.007	0.007	0.000	0.000	0.000	0.000
13	A	229	ARG	1	0.906	0.938	26.429	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	230	PRO	0	0.004	0.026	28.696	0.006	0.006	0.000	0.000	0.000	0.000
15	A	231	GLN	0	0.022	-0.007	29.952	0.000	0.000	0.000	0.000	0.000	0.000
16	A	232	SER	0	-0.065	-0.028	31.295	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	233	GLY	0	0.024	0.019	35.098	0.003	0.003	0.000	0.000	0.000	0.000
18	A	234	GLN	0	-0.004	-0.015	36.490	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	235	LEU	0	-0.001	-0.001	29.745	0.003	0.003	0.000	0.000	0.000	0.000
20	A	236	THR	0	-0.028	-0.007	34.237	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	237	PRO	0	0.121	0.038	33.593	0.002	0.002	0.000	0.000	0.000	0.000
22	A	238	GLU	-1	-0.876	-0.924	32.855	0.024	0.024	0.000	0.000	0.000	0.000
23	A	239	LEU	0	-0.013	-0.017	31.365	0.004	0.004	0.000	0.000	0.000	0.000
24	A	240	GLU	-1	-0.894	-0.954	28.758	0.020	0.020	0.000	0.000	0.000	0.000
25	A	241	THR	0	-0.023	-0.028	27.866	0.003	0.003	0.000	0.000	0.000	0.000
26	A	242	GLN	0	-0.047	-0.016	27.557	0.011	0.011	0.000	0.000	0.000	0.000
27	A	243	VAL	0	0.014	0.011	23.496	0.009	0.009	0.000	0.000	0.000	0.000
28	A	244	TYR	0	-0.054	-0.044	23.332	0.011	0.011	0.000	0.000	0.000	0.000
29	A	245	ASN	0	-0.053	-0.024	23.067	0.000	0.000	0.000	0.000	0.000	0.000
30	A	246	VAL	0	-0.051	-0.017	21.580	0.005	0.005	0.000	0.000	0.000	0.000
31	A	247	ILE	0	-0.068	0.001	18.542	0.023	0.023	0.000	0.000	0.000	0.000
32	A	248	ARG	1	0.905	0.943	10.842	-0.241	-0.241	0.000	0.000	0.000	0.000
33	A	249	THR	0	-0.054	-0.029	14.839	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	250	GLN	0	-0.025	-0.016	16.186	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	251	PRO	0	0.034	0.020	17.136	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	252	GLY	0	0.014	0.005	18.092	0.004	0.004	0.000	0.000	0.000	0.000
37	A	253	ARG	1	0.869	0.935	14.038	0.032	0.032	0.000	0.000	0.000	0.000
38	A	254	THR	0	-0.012	-0.012	9.529	0.011	0.011	0.000	0.000	0.000	0.000
39	A	255	THR	0	0.013	0.001	10.653	0.089	0.089	0.000	0.000	0.000	0.000
40	A	256	THR	0	0.015	-0.001	6.021	-0.275	-0.275	0.000	0.000	0.000	0.000
41	A	257	ARG	1	0.975	0.994	8.902	-0.608	-0.608	0.000	0.000	0.000	0.000
42	A	258	SER	0	-0.044	-0.099	7.597	-0.105	-0.105	0.000	0.000	0.000	0.000
43	A	259	GLN	0	-0.025	0.013	9.436	-0.063	-0.063	0.000	0.000	0.000	0.000
44	A	260	LEU	0	0.024	0.013	11.088	-0.095	-0.095	0.000	0.000	0.000	0.000
45	A	261	GLN	0	-0.050	-0.027	13.062	-0.052	-0.052	0.000	0.000	0.000	0.000
46	A	262	GLU	-1	-0.942	-0.981	11.514	0.474	0.474	0.000	0.000	0.000	0.000
47	A	263	ASP	-1	-0.710	-0.858	14.700	0.162	0.162	0.000	0.000	0.000	0.000
48	A	264	ILE	0	-0.015	-0.010	17.045	-0.033	-0.033	0.000	0.000	0.000	0.000
49	A	265	ASN	0	0.000	-0.009	16.577	-0.040	-0.040	0.000	0.000	0.000	0.000
50	A	266	ALA	0	0.020	0.021	18.694	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	267	ILE	0	0.031	0.017	20.446	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	268	PHE	0	-0.015	0.004	22.255	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	269	GLY	0	-0.027	0.002	23.097	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	270	THR	0	-0.048	-0.045	24.416	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	271	GLY	0	-0.005	-0.002	26.952	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	272	PHE	0	0.005	0.006	29.328	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	273	PHE	0	-0.012	-0.004	27.257	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	274	SER	0	0.032	0.026	29.085	0.005	0.005	0.000	0.000	0.000	0.000
59	A	275	ASN	0	-0.024	-0.018	26.608	0.014	0.014	0.000	0.000	0.000	0.000
60	A	276	VAL	0	0.014	0.012	22.113	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	277	GLN	0	-0.033	0.000	21.562	0.011	0.011	0.000	0.000	0.000	0.000
62	A	278	ALA	0	0.037	0.012	18.054	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	279	SER	0	-0.036	-0.020	19.972	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	280	PRO	0	-0.050	-0.019	16.694	0.000	0.000	0.000	0.000	0.000	0.000
65	A	281	GLU	-1	-0.877	-0.941	18.980	-0.089	-0.089	0.000	0.000	0.000	0.000
66	A	282	ASP	-1	-0.907	-0.958	17.164	-0.250	-0.250	0.000	0.000	0.000	0.000
67	A	283	THR	0	-0.038	-0.034	19.197	0.017	0.017	0.000	0.000	0.000	0.000
68	A	284	PRO	0	0.024	-0.007	19.557	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	285	LEU	0	-0.019	-0.003	20.218	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	286	GLY	0	-0.002	0.005	16.888	0.002	0.002	0.000	0.000	0.000	0.000
71	A	287	VAL	0	-0.028	-0.010	14.823	0.012	0.012	0.000	0.000	0.000	0.000
72	A	288	ARG	1	0.854	0.943	17.643	0.078	0.078	0.000	0.000	0.000	0.000
73	A	289	VAL	0	0.004	-0.011	16.353	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	290	SER	0	0.001	0.002	19.667	0.006	0.006	0.000	0.000	0.000	0.000
75	A	291	PHE	0	0.010	0.004	17.591	0.005	0.005	0.000	0.000	0.000	0.000
76	A	292	ILE	0	-0.025	-0.009	23.047	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	293	VAL	0	0.021	0.005	25.294	0.009	0.009	0.000	0.000	0.000	0.000
78	A	294	GLN	0	0.068	0.039	27.667	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	295	PRO	0	-0.021	-0.022	30.905	0.006	0.006	0.000	0.000	0.000	0.000
80	A	296	ASN	0	-0.032	-0.020	31.900	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	297	PRO	0	0.033	0.029	34.422	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	298	VAL	0	-0.023	-0.025	38.155	0.003	0.003	0.000	0.000	0.000	0.000
83	A	299	LEU	0	-0.021	-0.001	39.761	0.000	0.000	0.000	0.000	0.000	0.000
84	A	300	SER	0	-0.052	-0.035	41.424	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	301	LYS	1	0.951	0.960	43.928	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	302	VAL	0	0.010	0.023	41.013	0.002	0.002	0.000	0.000	0.000	0.000
87	A	303	GLU	-1	-0.967	-0.979	43.507	0.030	0.030	0.000	0.000	0.000	0.000
88	A	304	ILE	0	0.017	0.007	43.406	0.002	0.002	0.000	0.000	0.000	0.000
89	A	305	GLN	0	-0.010	0.000	42.742	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	306	ALA	0	0.011	0.009	43.999	0.002	0.002	0.000	0.000	0.000	0.000
91	A	307	ASN	0	-0.056	-0.027	45.847	0.001	0.001	0.000	0.000	0.000	0.000
92	A	308	PRO	0	0.033	0.034	45.360	0.001	0.001	0.000	0.000	0.000	0.000
93	A	309	GLY	0	-0.029	-0.031	46.438	0.000	0.000	0.000	0.000	0.000	0.000
94	A	310	THR	0	-0.021	-0.015	47.607	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	311	ASN	0	0.049	0.021	47.906	0.000	0.000	0.000	0.000	0.000	0.000
96	A	312	VAL	0	0.020	0.006	48.917	0.001	0.001	0.000	0.000	0.000	0.000
97	A	313	PRO	0	0.008	0.004	51.553	0.000	0.000	0.000	0.000	0.000	0.000
98	A	314	SER	0	-0.081	-0.047	48.365	0.000	0.000	0.000	0.000	0.000	0.000
99	A	315	VAL	0	0.001	-0.007	49.302	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	316	LEU	0	-0.066	-0.020	47.016	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	317	PRO	0	-0.004	-0.011	51.076	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	318	GLN	0	0.026	-0.003	51.495	0.000	0.000	0.000	0.000	0.000	0.000
103	A	319	ALA	0	-0.008	-0.003	51.379	0.001	0.001	0.000	0.000	0.000	0.000
104	A	320	THR	0	0.022	0.013	47.631	0.001	0.001	0.000	0.000	0.000	0.000
105	A	321	ALA	0	0.041	0.023	45.486	0.001	0.001	0.000	0.000	0.000	0.000
106	A	322	ASP	-1	-0.840	-0.910	45.991	0.031	0.031	0.000	0.000	0.000	0.000
107	A	323	GLU	-1	-1.062	-1.032	47.981	0.031	0.031	0.000	0.000	0.000	0.000
108	A	324	ILE	0	-0.020	0.012	42.703	0.000	0.000	0.000	0.000	0.000	0.000
109	A	325	PHE	0	0.020	0.003	39.157	0.001	0.001	0.000	0.000	0.000	0.000
110	A	326	ARG	1	0.954	0.987	43.828	-0.030	-0.030	0.000	0.000	0.000	0.000
111	A	327	ALA	0	-0.015	-0.003	44.193	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	328	GLN	0	-0.072	-0.052	38.817	0.000	0.000	0.000	0.000	0.000	0.000
113	A	329	TYR	0	-0.035	-0.037	42.119	0.001	0.001	0.000	0.000	0.000	0.000
114	A	330	GLY	0	-0.027	-0.010	44.506	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	331	LYS	1	0.940	0.961	40.343	-0.037	-0.037	0.000	0.000	0.000	0.000
116	A	332	ILE	0	-0.044	-0.004	34.442	0.000	0.000	0.000	0.000	0.000	0.000
117	A	333	LEU	0	0.029	0.023	35.127	0.002	0.002	0.000	0.000	0.000	0.000
118	A	334	ASN	0	0.024	0.003	31.316	0.005	0.005	0.000	0.000	0.000	0.000
119	A	335	LEU	0	0.032	0.001	29.859	0.000	0.000	0.000	0.000	0.000	0.000
120	A	336	ARG	1	0.935	0.973	28.171	-0.079	-0.079	0.000	0.000	0.000	0.000
121	A	337	ASP	-1	-0.879	-0.935	31.790	0.056	0.056	0.000	0.000	0.000	0.000
122	A	338	LEU	0	-0.017	-0.003	34.761	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	339	GLN	0	-0.002	-0.014	31.502	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	340	GLU	-1	-0.944	-0.971	34.426	0.069	0.069	0.000	0.000	0.000	0.000
125	A	341	GLY	0	0.059	0.030	36.453	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	342	ILE	0	-0.007	-0.005	35.222	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	343	LYS	1	0.904	0.958	33.312	-0.081	-0.081	0.000	0.000	0.000	0.000
128	A	344	GLU	-1	-0.908	-0.948	38.190	0.044	0.044	0.000	0.000	0.000	0.000
129	A	345	LEU	0	0.005	-0.010	41.445	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	346	THR	0	-0.052	-0.027	38.855	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	347	LYS	1	0.829	0.902	41.511	-0.047	-0.047	0.000	0.000	0.000	0.000
132	A	348	ARG	1	0.942	0.964	43.472	-0.040	-0.040	0.000	0.000	0.000	0.000
133	A	349	TYR	0	-0.033	-0.055	43.414	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	350	GLN	0	-0.031	-0.017	42.612	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	351	ASP	-1	-0.856	-0.907	46.201	0.042	0.042	0.000	0.000	0.000	0.000
136	A	352	GLN	0	-0.046	-0.011	49.195	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	353	GLY	0	0.015	0.008	49.879	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	354	TYR	0	-0.021	-0.003	46.805	0.000	0.000	0.000	0.000	0.000	0.000
139	A	355	VAL	0	-0.009	-0.023	44.840	0.002	0.002	0.000	0.000	0.000	0.000
140	A	356	LEU	0	-0.062	-0.033	41.655	0.003	0.003	0.000	0.000	0.000	0.000
141	A	357	ALA	0	-0.006	0.025	41.515	0.002	0.002	0.000	0.000	0.000	0.000
142	A	358	ASN	0	-0.019	-0.012	36.994	0.005	0.005	0.000	0.000	0.000	0.000
143	A	359	VAL	0	0.005	0.003	35.926	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	360	VAL	0	-0.039	-0.026	36.120	0.005	0.005	0.000	0.000	0.000	0.000
145	A	361	GLY	0	-0.013	-0.004	32.785	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	362	ALA	0	-0.010	-0.011	30.788	0.003	0.003	0.000	0.000	0.000	0.000
147	A	363	PRO	0	0.029	0.006	32.578	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	364	GLN	0	-0.016	0.008	34.407	0.002	0.002	0.000	0.000	0.000	0.000
149	A	365	VAL	0	-0.002	-0.004	34.972	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	366	SER	0	-0.014	0.004	37.309	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	367	GLU	-1	-0.889	-0.953	38.216	0.024	0.024	0.000	0.000	0.000	0.000
152	A	368	ASN	0	-0.041	-0.027	39.919	0.000	0.000	0.000	0.000	0.000	0.000
153	A	369	GLY	0	0.030	0.014	40.299	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	370	VAL	0	-0.016	0.004	41.378	0.000	0.000	0.000	0.000	0.000	0.000
155	A	371	VAL	0	0.018	-0.003	37.926	0.002	0.002	0.000	0.000	0.000	0.000
156	A	372	THR	0	-0.004	0.004	39.969	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	373	LEU	0	0.003	-0.012	37.755	0.004	0.004	0.000	0.000	0.000	0.000
158	A	374	GLN	0	0.013	0.013	39.067	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	375	VAL	0	-0.010	0.000	39.444	0.004	0.004	0.000	0.000	0.000	0.000
160	A	376	ALA	0	0.004	0.013	40.816	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	377	GLU	-1	-0.729	-0.835	42.533	0.042	0.042	0.000	0.000	0.000	0.000
162	A	378	GLY	0	0.006	0.004	45.211	0.001	0.001	0.000	0.000	0.000	0.000
163	A	379	VAL	0	0.008	-0.007	46.656	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	380	VAL	0	-0.010	-0.006	50.055	0.002	0.002	0.000	0.000	0.000	0.000
165	A	381	GLU	-1	-0.997	-0.985	52.468	0.033	0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:217:THR)