FMO DATABASE

FMODB ID: MV9YZ

Calculation Name: 4IX7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IX7

Chain ID: A

ChEMBL ID:

UniProt ID: Q8SYK5

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptHSide
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	114
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-876588.507606
FMO2-HF: Nuclear repulsion	830624.41176
FMO2-HF: Total energy	-45964.095846
FMO2-MP2: Total energy	-46093.657885

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:251:ASP)

Summations of interaction energy for fragment #1(A:251:ASP)

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.
-73.243	-70.396	0.172	-1.255	-1.763	0.007

Interaction energy analysis for fragmet #1(A:251:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.913 / q_NPA : -0.953

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	253	VAL	0	0.043	0.027	3.103	-3.739	-0.951	0.173	-1.245	-1.715	0.007
4	A	254	MET	0	-0.032	-0.008	4.657	-4.506	-4.447	-0.001	-0.010	-0.048	0.000
5	A	255	VAL	0	0.020	0.008	8.261	0.240	0.240	0.000	0.000	0.000	0.000
6	A	256	SER	0	0.022	-0.021	11.036	-1.438	-1.438	0.000	0.000	0.000	0.000
7	A	257	ILE	0	-0.066	-0.046	14.192	-0.437	-0.437	0.000	0.000	0.000	0.000
8	A	258	GLY	0	0.015	-0.002	17.094	-0.818	-0.818	0.000	0.000	0.000	0.000
9	A	259	PRO	0	-0.005	0.006	19.244	0.596	0.596	0.000	0.000	0.000	0.000
10	A	260	ASN	0	-0.104	-0.061	21.464	-0.175	-0.175	0.000	0.000	0.000	0.000
11	A	261	ASN	0	0.004	0.022	14.332	0.503	0.503	0.000	0.000	0.000	0.000
12	A	262	THR	0	-0.012	-0.021	16.463	0.601	0.601	0.000	0.000	0.000	0.000
13	A	263	CYS	0	-0.066	-0.025	12.088	0.487	0.487	0.000	0.000	0.000	0.000
14	A	264	VAL	0	-0.038	-0.020	12.972	-0.896	-0.896	0.000	0.000	0.000	0.000
15	A	265	PRO	0	0.042	0.015	9.089	0.843	0.843	0.000	0.000	0.000	0.000
16	A	266	ALA	0	0.079	0.033	7.632	-2.306	-2.306	0.000	0.000	0.000	0.000
17	A	267	SER	0	0.026	0.015	8.832	-2.085	-2.085	0.000	0.000	0.000	0.000
18	A	268	VAL	0	-0.059	-0.032	10.343	-2.024	-2.024	0.000	0.000	0.000	0.000
19	A	269	PHE	0	0.017	-0.014	12.747	-1.547	-1.547	0.000	0.000	0.000	0.000
20	A	270	GLU	-1	-0.938	-0.984	10.228	23.416	23.416	0.000	0.000	0.000	0.000
21	A	271	ASN	0	-0.038	-0.004	14.091	-1.177	-1.177	0.000	0.000	0.000	0.000
22	A	272	ILE	0	-0.060	-0.014	16.019	-1.084	-1.084	0.000	0.000	0.000	0.000
23	A	273	ASN	0	0.060	0.058	19.051	-0.041	-0.041	0.000	0.000	0.000	0.000
24	A	274	TRP	0	0.023	-0.012	17.608	-0.748	-0.748	0.000	0.000	0.000	0.000
25	A	275	SER	0	0.019	-0.002	23.561	-0.469	-0.469	0.000	0.000	0.000	0.000
26	A	276	VAL	0	-0.008	0.001	26.181	-0.473	-0.473	0.000	0.000	0.000	0.000
27	A	277	CYS	0	0.073	0.035	26.788	0.409	0.409	0.000	0.000	0.000	0.000
28	A	278	SER	0	0.002	-0.006	26.918	0.317	0.317	0.000	0.000	0.000	0.000
29	A	279	LEU	0	0.005	-0.009	25.431	0.148	0.148	0.000	0.000	0.000	0.000
30	A	280	ALA	0	0.054	0.039	22.691	0.417	0.417	0.000	0.000	0.000	0.000
31	A	281	THR	0	-0.004	-0.015	22.400	0.456	0.456	0.000	0.000	0.000	0.000
32	A	282	ARG	1	0.802	0.888	23.965	-9.826	-9.826	0.000	0.000	0.000	0.000
33	A	283	LYS	1	0.966	1.000	17.069	-15.907	-15.907	0.000	0.000	0.000	0.000
34	A	284	LEU	0	0.052	0.036	17.921	0.557	0.557	0.000	0.000	0.000	0.000
35	A	285	LEU	0	0.011	-0.001	20.164	0.197	0.197	0.000	0.000	0.000	0.000
36	A	286	VAL	0	-0.083	-0.049	20.607	-0.064	-0.064	0.000	0.000	0.000	0.000
37	A	287	THR	0	-0.060	-0.033	15.337	0.502	0.502	0.000	0.000	0.000	0.000
38	A	288	ILE	0	-0.016	0.005	17.662	0.497	0.497	0.000	0.000	0.000	0.000
39	A	289	PHE	0	-0.022	-0.010	19.325	-0.180	-0.180	0.000	0.000	0.000	0.000
40	A	290	ASP	-1	-0.790	-0.865	22.558	12.128	12.128	0.000	0.000	0.000	0.000
41	A	291	ARG	1	0.907	0.904	23.388	-12.400	-12.400	0.000	0.000	0.000	0.000
42	A	292	GLU	-1	-0.911	-0.953	26.569	9.482	9.482	0.000	0.000	0.000	0.000
43	A	293	THR	0	0.054	0.010	26.391	-0.390	-0.390	0.000	0.000	0.000	0.000
44	A	294	LEU	0	-0.043	-0.029	24.956	-0.389	-0.389	0.000	0.000	0.000	0.000
45	A	295	ALA	0	-0.015	-0.002	28.951	-0.387	-0.387	0.000	0.000	0.000	0.000
46	A	296	THR	0	-0.007	-0.011	31.706	-0.462	-0.462	0.000	0.000	0.000	0.000
47	A	297	HIS	0	-0.010	0.009	30.645	-0.265	-0.265	0.000	0.000	0.000	0.000
48	A	298	SER	0	-0.037	-0.019	32.798	-0.099	-0.099	0.000	0.000	0.000	0.000
49	A	299	VAL	0	0.047	0.019	31.229	0.153	0.153	0.000	0.000	0.000	0.000
50	A	300	THR	0	0.005	-0.015	32.799	0.089	0.089	0.000	0.000	0.000	0.000
51	A	301	GLY	0	0.001	0.014	35.665	-0.051	-0.051	0.000	0.000	0.000	0.000
52	A	302	LYS	1	0.922	0.971	36.839	-7.679	-7.679	0.000	0.000	0.000	0.000
53	A	303	PRO	0	0.043	0.026	40.279	0.105	0.105	0.000	0.000	0.000	0.000
54	A	304	SER	0	-0.006	-0.009	42.771	-0.056	-0.056	0.000	0.000	0.000	0.000
55	A	305	PRO	0	0.043	0.000	43.959	-0.093	-0.093	0.000	0.000	0.000	0.000
56	A	306	ALA	0	-0.021	-0.003	46.684	-0.145	-0.145	0.000	0.000	0.000	0.000
57	A	307	PHE	0	-0.047	-0.033	44.781	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	308	LYS	1	0.879	0.932	48.374	-5.896	-5.896	0.000	0.000	0.000	0.000
59	A	309	ASP	-1	-0.844	-0.906	49.810	5.845	5.845	0.000	0.000	0.000	0.000
60	A	310	GLN	0	0.033	0.018	48.815	0.046	0.046	0.000	0.000	0.000	0.000
61	A	311	ASP	-1	-0.861	-0.923	48.492	6.245	6.245	0.000	0.000	0.000	0.000
62	A	312	LYS	1	0.802	0.910	43.845	-6.612	-6.612	0.000	0.000	0.000	0.000
63	A	313	PRO	0	0.019	0.003	40.315	0.006	0.006	0.000	0.000	0.000	0.000
64	A	314	LEU	0	0.001	0.009	40.166	0.049	0.049	0.000	0.000	0.000	0.000
65	A	315	LYS	1	0.799	0.917	34.125	-8.790	-8.790	0.000	0.000	0.000	0.000
66	A	316	ARG	1	1.010	1.002	33.728	-8.363	-8.363	0.000	0.000	0.000	0.000
67	A	317	MET	0	-0.003	-0.006	31.888	0.040	0.040	0.000	0.000	0.000	0.000
68	A	318	LEU	0	-0.005	0.003	27.171	0.124	0.124	0.000	0.000	0.000	0.000
69	A	319	ASP	-1	-0.799	-0.892	24.399	12.118	12.118	0.000	0.000	0.000	0.000
70	A	320	PRO	0	0.042	0.000	26.556	0.240	0.240	0.000	0.000	0.000	0.000
71	A	321	GLY	0	0.070	0.049	25.074	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	322	LYS	1	0.937	0.959	20.373	-13.342	-13.342	0.000	0.000	0.000	0.000
73	A	323	ILE	0	-0.050	-0.029	23.126	0.155	0.155	0.000	0.000	0.000	0.000
74	A	324	GLN	0	0.018	0.018	25.781	0.039	0.039	0.000	0.000	0.000	0.000
75	A	325	ASP	-1	-0.711	-0.829	20.282	14.088	14.088	0.000	0.000	0.000	0.000
76	A	326	ILE	0	-0.021	-0.011	21.502	0.160	0.160	0.000	0.000	0.000	0.000
77	A	327	ILE	0	-0.049	-0.029	22.934	-0.106	-0.106	0.000	0.000	0.000	0.000
78	A	328	PHE	0	0.015	0.033	21.348	-0.216	-0.216	0.000	0.000	0.000	0.000
79	A	329	ALA	0	0.070	0.035	20.022	-0.058	-0.058	0.000	0.000	0.000	0.000
80	A	330	VAL	0	-0.046	-0.038	21.836	-0.051	-0.051	0.000	0.000	0.000	0.000
81	A	331	THR	0	-0.069	-0.054	24.297	-0.187	-0.187	0.000	0.000	0.000	0.000
82	A	332	HIS	0	-0.021	-0.004	23.453	-0.409	-0.409	0.000	0.000	0.000	0.000
83	A	333	LYS	1	0.881	0.956	18.275	-15.004	-15.004	0.000	0.000	0.000	0.000
84	A	334	CYS	0	-0.116	-0.039	23.708	-0.148	-0.148	0.000	0.000	0.000	0.000
85	A	335	ASN	0	-0.011	0.005	26.604	-0.310	-0.310	0.000	0.000	0.000	0.000
86	A	336	ALA	0	0.044	0.044	29.051	-0.340	-0.340	0.000	0.000	0.000	0.000
87	A	337	SER	0	0.019	0.002	30.737	0.021	0.021	0.000	0.000	0.000	0.000
88	A	338	GLU	-1	-0.697	-0.851	30.851	9.683	9.683	0.000	0.000	0.000	0.000
89	A	339	LYS	1	0.926	0.954	31.919	-7.637	-7.637	0.000	0.000	0.000	0.000
90	A	340	GLU	-1	-0.863	-0.942	32.291	9.325	9.325	0.000	0.000	0.000	0.000
91	A	341	VAL	0	0.056	0.029	26.892	0.055	0.055	0.000	0.000	0.000	0.000
92	A	342	ARG	1	0.859	0.898	30.021	-9.307	-9.307	0.000	0.000	0.000	0.000
93	A	343	ASN	0	-0.017	-0.002	31.854	-0.153	-0.153	0.000	0.000	0.000	0.000
94	A	344	ALA	0	0.010	0.015	29.485	-0.083	-0.083	0.000	0.000	0.000	0.000
95	A	345	ILE	0	0.022	0.012	27.405	0.054	0.054	0.000	0.000	0.000	0.000
96	A	346	THR	0	-0.019	-0.010	29.962	-0.063	-0.063	0.000	0.000	0.000	0.000
97	A	347	THR	0	-0.051	-0.030	32.875	-0.176	-0.176	0.000	0.000	0.000	0.000
98	A	348	LYS	1	0.855	0.936	26.240	-11.232	-11.232	0.000	0.000	0.000	0.000
99	A	349	CYS	0	-0.001	-0.003	30.469	0.093	0.093	0.000	0.000	0.000	0.000
100	A	350	ALA	0	-0.029	-0.015	31.737	-0.152	-0.152	0.000	0.000	0.000	0.000
101	A	351	ASP	-1	-0.779	-0.892	31.771	8.988	8.988	0.000	0.000	0.000	0.000
102	A	352	GLU	-1	-0.768	-0.864	27.633	10.903	10.903	0.000	0.000	0.000	0.000
103	A	353	ASN	0	-0.047	-0.024	31.633	-0.332	-0.332	0.000	0.000	0.000	0.000
104	A	354	LYS	1	0.863	0.930	34.834	-8.577	-8.577	0.000	0.000	0.000	0.000
105	A	355	MET	0	0.023	0.016	31.488	-0.239	-0.239	0.000	0.000	0.000	0.000
106	A	356	MET	0	0.012	0.011	33.053	-0.059	-0.059	0.000	0.000	0.000	0.000
107	A	357	LYS	1	0.861	0.918	34.419	-7.956	-7.956	0.000	0.000	0.000	0.000
108	A	358	ILE	0	0.043	0.026	36.413	-0.182	-0.182	0.000	0.000	0.000	0.000
109	A	359	GLN	0	-0.018	-0.024	31.006	-0.081	-0.081	0.000	0.000	0.000	0.000
110	A	360	ASN	0	0.003	0.001	36.056	0.019	0.019	0.000	0.000	0.000	0.000
111	A	361	VAL	0	-0.011	0.006	38.551	-0.145	-0.145	0.000	0.000	0.000	0.000
112	A	362	LYS	1	0.965	0.982	34.678	-8.781	-8.781	0.000	0.000	0.000	0.000
113	A	363	ARG	1	0.881	0.951	32.660	-8.959	-8.959	0.000	0.000	0.000	0.000
114	A	364	ARG	1	0.991	1.017	39.907	-7.343	-7.343	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:251:ASP)