FMO DATABASE

FMODB ID: 7G3GK

Calculation Name: 3MC9-A-Xray317

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	167
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1439608.920954
FMO2-HF: Nuclear repulsion	1377534.252825
FMO2-HF: Total energy	-62074.668129
FMO2-MP2: Total energy	-62260.560795

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:216:ACE )

Summations of interaction energy for fragment #1(A:216:ACE )

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	2.027	-0.006	-0.474	-0.485	0

Interaction energy analysis for fragmet #1(A:216:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.000

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	218	GLU	-1	-0.765	-0.831	3.847	0.044	1.010	-0.006	-0.474	-0.485
4	A	219	PRO	0	-0.010	-0.001	7.262	0.103	0.103	0.000	0.000	0.000
5	A	220	ARG	1	0.925	0.965	8.870	0.582	0.582	0.000	0.000	0.000
6	A	221	VAL	0	0.066	0.037	11.834	0.057	0.057	0.000	0.000	0.000
7	A	222	LEU	0	-0.043	-0.017	15.299	-0.025	-0.025	0.000	0.000	0.000
8	A	223	VAL	0	0.013	0.023	18.208	0.008	0.008	0.000	0.000	0.000
9	A	224	SER	0	-0.011	-0.006	21.000	0.002	0.002	0.000	0.000	0.000
10	A	225	GLU	-1	-0.868	-0.945	24.461	-0.046	-0.046	0.000	0.000	0.000
11	A	226	VAL	0	0.001	0.017	24.472	-0.007	-0.007	0.000	0.000	0.000
12	A	227	LEU	0	-0.058	-0.018	26.996	0.008	0.008	0.000	0.000	0.000
13	A	228	VAL	0	0.055	0.040	29.147	-0.006	-0.006	0.000	0.000	0.000
14	A	229	ARG	1	0.904	0.936	31.411	0.060	0.060	0.000	0.000	0.000
15	A	230	PRO	0	0.006	0.027	33.322	-0.004	-0.004	0.000	0.000	0.000
16	A	231	GLN	0	0.018	-0.008	33.617	-0.001	-0.001	0.000	0.000	0.000
17	A	232	SER	0	-0.062	-0.027	35.429	0.005	0.005	0.000	0.000	0.000
18	A	233	GLY	0	0.023	0.019	39.249	-0.002	-0.002	0.000	0.000	0.000
19	A	234	GLN	0	-0.002	-0.014	41.036	0.000	0.000	0.000	0.000	0.000
20	A	235	LEU	0	-0.002	-0.002	34.959	-0.001	-0.001	0.000	0.000	0.000
21	A	236	THR	0	-0.029	-0.007	39.306	0.001	0.001	0.000	0.000	0.000
22	A	237	PRO	0	0.122	0.039	38.968	-0.003	-0.003	0.000	0.000	0.000
23	A	238	GLU	-1	-0.876	-0.923	38.422	-0.050	-0.050	0.000	0.000	0.000
24	A	239	LEU	0	-0.013	-0.018	36.768	-0.004	-0.004	0.000	0.000	0.000
25	A	240	GLU	-1	-0.891	-0.953	34.086	-0.065	-0.065	0.000	0.000	0.000
26	A	241	THR	0	-0.025	-0.029	33.384	-0.005	-0.005	0.000	0.000	0.000
27	A	242	GLN	0	-0.047	-0.016	33.390	-0.009	-0.009	0.000	0.000	0.000
28	A	243	VAL	0	0.013	0.010	28.919	-0.007	-0.007	0.000	0.000	0.000
29	A	244	TYR	0	-0.054	-0.044	29.033	-0.009	-0.009	0.000	0.000	0.000
30	A	245	ASN	0	-0.054	-0.024	28.924	-0.005	-0.005	0.000	0.000	0.000
31	A	246	VAL	0	-0.051	-0.017	27.472	-0.005	-0.005	0.000	0.000	0.000
32	A	247	ILE	0	-0.071	-0.001	24.301	-0.015	-0.015	0.000	0.000	0.000
33	A	248	ARG	1	0.909	0.944	17.105	0.268	0.268	0.000	0.000	0.000
34	A	249	THR	0	-0.055	-0.029	20.105	-0.004	-0.004	0.000	0.000	0.000
35	A	250	GLN	0	-0.024	-0.016	21.511	0.026	0.026	0.000	0.000	0.000
36	A	251	PRO	0	0.031	0.019	22.383	-0.005	-0.005	0.000	0.000	0.000
37	A	252	GLY	0	0.015	0.005	22.936	0.000	0.000	0.000	0.000	0.000
38	A	253	ARG	1	0.869	0.934	19.277	0.107	0.107	0.000	0.000	0.000
39	A	254	THR	0	-0.013	-0.011	14.322	-0.009	-0.009	0.000	0.000	0.000
40	A	255	THR	0	0.013	0.001	15.787	-0.020	-0.020	0.000	0.000	0.000
41	A	256	THR	0	0.017	-0.001	11.214	0.024	0.024	0.000	0.000	0.000
42	A	257	ARG	1	0.973	0.993	12.276	0.424	0.424	0.000	0.000	0.000
43	A	258	SER	0	-0.042	-0.098	11.987	0.042	0.042	0.000	0.000	0.000
44	A	259	GLN	0	-0.022	0.014	14.647	0.005	0.005	0.000	0.000	0.000
45	A	260	LEU	0	0.022	0.013	16.556	0.038	0.038	0.000	0.000	0.000
46	A	261	GLN	0	-0.050	-0.027	17.784	0.023	0.023	0.000	0.000	0.000
47	A	262	GLU	-1	-0.943	-0.981	17.278	-0.305	-0.305	0.000	0.000	0.000
48	A	263	ASP	-1	-0.708	-0.858	20.069	-0.175	-0.175	0.000	0.000	0.000
49	A	264	ILE	0	-0.019	-0.011	21.944	0.019	0.019	0.000	0.000	0.000
50	A	265	ASN	0	0.003	-0.008	21.385	0.023	0.023	0.000	0.000	0.000
51	A	266	ALA	0	0.022	0.022	24.315	0.012	0.012	0.000	0.000	0.000
52	A	267	ILE	0	0.024	0.014	26.101	0.013	0.013	0.000	0.000	0.000
53	A	268	PHE	0	-0.008	0.007	27.038	0.009	0.009	0.000	0.000	0.000
54	A	269	GLY	0	-0.024	0.004	28.511	0.007	0.007	0.000	0.000	0.000
55	A	270	THR	0	-0.050	-0.046	29.946	0.008	0.008	0.000	0.000	0.000
56	A	271	GLY	0	-0.006	-0.002	32.659	0.006	0.006	0.000	0.000	0.000
57	A	272	PHE	0	0.003	0.005	34.761	0.006	0.006	0.000	0.000	0.000
58	A	273	PHE	0	-0.013	-0.004	32.568	0.005	0.005	0.000	0.000	0.000
59	A	274	SER	0	0.036	0.027	33.969	-0.003	-0.003	0.000	0.000	0.000
60	A	275	ASN	0	-0.026	-0.018	30.527	-0.007	-0.007	0.000	0.000	0.000
61	A	276	VAL	0	0.014	0.012	26.845	0.002	0.002	0.000	0.000	0.000
62	A	277	GLN	0	-0.032	-0.001	25.689	-0.003	-0.003	0.000	0.000	0.000
63	A	278	ALA	0	0.036	0.012	22.160	0.003	0.003	0.000	0.000	0.000
64	A	279	SER	0	-0.035	-0.020	23.546	0.001	0.001	0.000	0.000	0.000
65	A	280	PRO	0	-0.048	-0.018	20.241	0.002	0.002	0.000	0.000	0.000
66	A	281	GLU	-1	-0.878	-0.942	22.835	-0.033	-0.033	0.000	0.000	0.000
67	A	282	ASP	-1	-0.909	-0.958	20.641	-0.037	-0.037	0.000	0.000	0.000
68	A	283	THR	0	-0.036	-0.035	22.792	0.009	0.009	0.000	0.000	0.000
69	A	284	PRO	0	0.022	-0.007	23.090	-0.001	-0.001	0.000	0.000	0.000
70	A	285	LEU	0	-0.018	-0.002	23.597	0.003	0.003	0.000	0.000	0.000
71	A	286	GLY	0	-0.003	0.004	20.968	-0.007	-0.007	0.000	0.000	0.000
72	A	287	VAL	0	-0.028	-0.010	18.936	0.004	0.004	0.000	0.000	0.000
73	A	288	ARG	1	0.856	0.944	21.966	0.039	0.039	0.000	0.000	0.000
74	A	289	VAL	0	0.004	-0.011	21.226	-0.002	-0.002	0.000	0.000	0.000
75	A	290	SER	0	0.002	0.002	24.385	0.005	0.005	0.000	0.000	0.000
76	A	291	PHE	0	0.007	0.003	22.754	-0.006	-0.006	0.000	0.000	0.000
77	A	292	ILE	0	-0.021	-0.007	27.724	0.007	0.007	0.000	0.000	0.000
78	A	293	VAL	0	0.019	0.004	30.157	-0.005	-0.005	0.000	0.000	0.000
79	A	294	GLN	0	0.070	0.039	32.372	0.006	0.006	0.000	0.000	0.000
80	A	295	PRO	0	-0.022	-0.022	35.502	-0.003	-0.003	0.000	0.000	0.000
81	A	296	ASN	0	-0.034	-0.021	36.971	0.002	0.002	0.000	0.000	0.000
82	A	297	PRO	0	0.031	0.028	39.342	0.002	0.002	0.000	0.000	0.000
83	A	298	VAL	0	-0.022	-0.024	42.995	-0.002	-0.002	0.000	0.000	0.000
84	A	299	LEU	0	-0.018	0.001	44.679	0.001	0.001	0.000	0.000	0.000
85	A	300	SER	0	-0.053	-0.035	46.458	0.002	0.002	0.000	0.000	0.000
86	A	301	LYS	1	0.949	0.960	48.693	0.033	0.033	0.000	0.000	0.000
87	A	302	VAL	0	0.007	0.022	45.818	-0.002	-0.002	0.000	0.000	0.000
88	A	303	GLU	-1	-0.962	-0.977	47.924	-0.032	-0.032	0.000	0.000	0.000
89	A	304	ILE	0	0.015	0.007	47.650	-0.002	-0.002	0.000	0.000	0.000
90	A	305	GLN	0	-0.001	0.008	46.155	0.001	0.001	0.000	0.000	0.000
91	A	306	ALA	0	0.019	0.010	47.627	-0.001	-0.001	0.000	0.000	0.000
92	A	307	ASN	0	0.002	0.001	49.199	0.001	0.001	0.000	0.000	0.000
93	A	308	PRO	0	-0.021	0.005	48.466	-0.001	-0.001	0.000	0.000	0.000
94	A	309	GLY	0	0.036	0.011	49.537	0.000	0.000	0.000	0.000	0.000
95	A	310	THR	0	-0.104	-0.057	51.445	0.001	0.001	0.000	0.000	0.000
96	A	311	ASN	0	-0.008	-0.023	54.552	0.001	0.001	0.000	0.000	0.000
97	A	312	VAL	0	0.060	0.021	55.059	-0.001	-0.001	0.000	0.000	0.000
98	A	313	PRO	0	-0.037	-0.012	54.245	-0.001	-0.001	0.000	0.000	0.000
99	A	314	SER	0	-0.023	-0.009	52.429	0.000	0.000	0.000	0.000	0.000
100	A	315	VAL	0	0.002	-0.008	53.305	0.001	0.001	0.000	0.000	0.000
101	A	316	LEU	0	-0.065	-0.020	51.509	0.001	0.001	0.000	0.000	0.000
102	A	317	PRO	0	-0.003	-0.011	55.443	0.001	0.001	0.000	0.000	0.000
103	A	318	GLN	0	0.025	-0.003	56.046	0.000	0.000	0.000	0.000	0.000
104	A	319	ALA	0	-0.008	-0.003	55.940	-0.001	-0.001	0.000	0.000	0.000
105	A	320	THR	0	0.023	0.012	52.373	-0.001	-0.001	0.000	0.000	0.000
106	A	321	ALA	0	0.038	0.023	50.218	-0.001	-0.001	0.000	0.000	0.000
107	A	322	ASP	-1	-0.838	-0.909	51.023	-0.033	-0.033	0.000	0.000	0.000
108	A	323	GLU	-1	-1.062	-1.032	53.202	-0.031	-0.031	0.000	0.000	0.000
109	A	324	ILE	0	-0.019	0.013	47.930	0.000	0.000	0.000	0.000	0.000
110	A	325	PHE	0	0.012	0.000	44.275	-0.002	-0.002	0.000	0.000	0.000
111	A	326	ARG	1	0.958	0.988	49.083	0.031	0.031	0.000	0.000	0.000
112	A	327	ALA	0	-0.016	-0.003	49.799	0.000	0.000	0.000	0.000	0.000
113	A	328	GLN	0	-0.073	-0.053	44.201	-0.001	-0.001	0.000	0.000	0.000
114	A	329	TYR	0	-0.034	-0.036	47.524	-0.001	-0.001	0.000	0.000	0.000
115	A	330	GLY	0	-0.028	-0.011	49.744	0.001	0.001	0.000	0.000	0.000
116	A	331	LYS	1	0.942	0.961	45.900	0.044	0.044	0.000	0.000	0.000
117	A	332	ILE	0	-0.045	-0.004	39.718	0.000	0.000	0.000	0.000	0.000
118	A	333	LEU	0	0.029	0.023	40.191	-0.001	-0.001	0.000	0.000	0.000
119	A	334	ASN	0	0.025	0.003	36.997	-0.004	-0.004	0.000	0.000	0.000
120	A	335	LEU	0	0.030	0.000	34.888	0.001	0.001	0.000	0.000	0.000
121	A	336	ARG	1	0.936	0.974	33.914	0.081	0.081	0.000	0.000	0.000
122	A	337	ASP	-1	-0.879	-0.935	37.287	-0.059	-0.059	0.000	0.000	0.000
123	A	338	LEU	0	-0.014	-0.002	39.822	0.003	0.003	0.000	0.000	0.000
124	A	339	GLN	0	-0.001	-0.013	36.609	0.001	0.001	0.000	0.000	0.000
125	A	340	GLU	-1	-0.946	-0.972	39.590	-0.062	-0.062	0.000	0.000	0.000
126	A	341	GLY	0	0.062	0.030	41.841	0.002	0.002	0.000	0.000	0.000
127	A	342	ILE	0	-0.009	-0.006	40.092	0.002	0.002	0.000	0.000	0.000
128	A	343	LYS	1	0.905	0.959	38.375	0.067	0.067	0.000	0.000	0.000
129	A	344	GLU	-1	-0.907	-0.948	43.203	-0.041	-0.041	0.000	0.000	0.000
130	A	345	LEU	0	0.004	-0.011	46.077	0.002	0.002	0.000	0.000	0.000
131	A	346	THR	0	-0.051	-0.026	43.390	0.001	0.001	0.000	0.000	0.000
132	A	347	LYS	1	0.829	0.901	46.149	0.040	0.040	0.000	0.000	0.000
133	A	348	ARG	1	0.940	0.963	48.278	0.035	0.035	0.000	0.000	0.000
134	A	349	TYR	0	-0.031	-0.055	47.865	0.001	0.001	0.000	0.000	0.000
135	A	350	GLN	0	-0.028	-0.015	47.099	0.002	0.002	0.000	0.000	0.000
136	A	351	ASP	-1	-0.860	-0.908	50.634	-0.035	-0.035	0.000	0.000	0.000
137	A	352	GLN	0	-0.049	-0.012	53.779	0.001	0.001	0.000	0.000	0.000
138	A	353	GLY	0	0.016	0.009	54.219	0.001	0.001	0.000	0.000	0.000
139	A	354	TYR	0	-0.021	-0.004	50.779	0.000	0.000	0.000	0.000	0.000
140	A	355	VAL	0	-0.008	-0.023	48.741	-0.002	-0.002	0.000	0.000	0.000
141	A	356	LEU	0	-0.063	-0.033	45.111	-0.002	-0.002	0.000	0.000	0.000
142	A	357	ALA	0	-0.009	0.024	45.193	-0.001	-0.001	0.000	0.000	0.000
143	A	358	ASN	0	-0.016	-0.012	40.937	-0.004	-0.004	0.000	0.000	0.000
144	A	359	VAL	0	0.003	0.003	39.887	0.002	0.002	0.000	0.000	0.000
145	A	360	VAL	0	-0.040	-0.026	39.848	-0.003	-0.003	0.000	0.000	0.000
146	A	361	GLY	0	-0.012	-0.003	36.218	0.001	0.001	0.000	0.000	0.000
147	A	362	ALA	0	-0.011	-0.011	34.688	-0.002	-0.002	0.000	0.000	0.000
148	A	363	PRO	0	0.029	0.005	36.810	0.003	0.003	0.000	0.000	0.000
149	A	364	GLN	0	-0.017	0.008	38.551	-0.002	-0.002	0.000	0.000	0.000
150	A	365	VAL	0	-0.002	-0.004	39.340	0.002	0.002	0.000	0.000	0.000
151	A	366	SER	0	-0.012	0.004	41.365	0.000	0.000	0.000	0.000	0.000
152	A	367	GLU	-1	-0.889	-0.953	42.321	-0.040	-0.040	0.000	0.000	0.000
153	A	368	ASN	0	-0.040	-0.027	44.111	-0.001	-0.001	0.000	0.000	0.000
154	A	369	GLY	0	0.030	0.014	44.939	0.001	0.001	0.000	0.000	0.000
155	A	370	VAL	0	-0.016	0.004	46.000	0.000	0.000	0.000	0.000	0.000
156	A	371	VAL	0	0.016	-0.004	42.379	-0.002	-0.002	0.000	0.000	0.000
157	A	372	THR	0	0.000	0.007	44.142	0.002	0.002	0.000	0.000	0.000
158	A	373	LEU	0	0.003	-0.013	42.165	-0.003	-0.003	0.000	0.000	0.000
159	A	374	GLN	0	0.014	0.014	42.522	0.001	0.001	0.000	0.000	0.000
160	A	375	VAL	0	-0.008	0.001	43.208	-0.003	-0.003	0.000	0.000	0.000
161	A	376	ALA	0	0.000	0.010	44.193	0.002	0.002	0.000	0.000	0.000
162	A	377	GLU	-1	-0.725	-0.833	45.948	-0.035	-0.035	0.000	0.000	0.000
163	A	378	GLY	0	0.005	0.004	48.899	0.000	0.000	0.000	0.000	0.000
164	A	379	VAL	0	0.006	-0.008	50.048	0.001	0.001	0.000	0.000	0.000
165	A	380	VAL	0	-0.015	-0.008	53.368	-0.001	-0.001	0.000	0.000	0.000
166	A	381	GLU	-1	-0.960	-0.976	55.918	-0.023	-0.023	0.000	0.000	0.000
167	A	382	NME	0	-0.034	-0.009	59.105	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:216:ACE )