FMO DATABASE

FMODB ID: 72M7K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-878463.264398
FMO2-HF: Nuclear repulsion	832499.032912
FMO2-HF: Total energy	-45964.231486
FMO2-MP2: Total energy	-46093.797324

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.
-75.48	-72.725	0.208	-1.287	-1.675	0.006

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 : -0.896 / q_NPA : -0.950

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	0.026	0.009	2.841	-4.761	-2.081	0.209	-1.274	-1.614	0.006
4	A	254	MET	0	-0.048	-0.007	4.600	-4.708	-4.633	-0.001	-0.013	-0.061	0.000
5	A	255	VAL	0	0.015	0.002	8.241	0.379	0.379	0.000	0.000	0.000	0.000
6	A	256	SER	0	0.022	-0.020	10.831	-1.479	-1.479	0.000	0.000	0.000	0.000
7	A	257	ILE	0	-0.057	-0.039	14.064	-0.323	-0.323	0.000	0.000	0.000	0.000
8	A	258	GLY	0	0.012	-0.005	17.036	-0.815	-0.815	0.000	0.000	0.000	0.000
9	A	259	PRO	0	-0.003	0.009	19.406	0.577	0.577	0.000	0.000	0.000	0.000
10	A	260	ASN	0	-0.103	-0.070	21.769	-0.283	-0.283	0.000	0.000	0.000	0.000
11	A	261	ASN	0	0.007	0.022	14.400	0.352	0.352	0.000	0.000	0.000	0.000
12	A	262	THR	0	-0.005	-0.018	16.575	0.716	0.716	0.000	0.000	0.000	0.000
13	A	263	CYS	0	-0.069	-0.024	12.200	0.507	0.507	0.000	0.000	0.000	0.000
14	A	264	VAL	0	-0.039	-0.020	12.972	-0.786	-0.786	0.000	0.000	0.000	0.000
15	A	265	PRO	0	0.054	0.020	8.973	0.881	0.881	0.000	0.000	0.000	0.000
16	A	266	ALA	0	0.076	0.047	7.580	-2.420	-2.420	0.000	0.000	0.000	0.000
17	A	267	SER	0	0.027	0.012	8.849	-2.261	-2.261	0.000	0.000	0.000	0.000
18	A	268	VAL	0	-0.079	-0.042	10.542	-1.967	-1.967	0.000	0.000	0.000	0.000
19	A	269	PHE	0	0.030	-0.008	12.534	-1.545	-1.545	0.000	0.000	0.000	0.000
20	A	270	GLU	-1	-0.917	-0.970	10.302	23.432	23.432	0.000	0.000	0.000	0.000
21	A	271	ASN	0	-0.033	-0.007	14.270	-1.179	-1.179	0.000	0.000	0.000	0.000
22	A	272	ILE	0	-0.049	-0.007	16.109	-1.039	-1.039	0.000	0.000	0.000	0.000
23	A	273	ASN	0	0.063	0.050	19.138	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	274	TRP	0	0.000	-0.025	17.295	-0.925	-0.925	0.000	0.000	0.000	0.000
25	A	275	SER	0	0.004	0.002	23.064	-0.478	-0.478	0.000	0.000	0.000	0.000
26	A	276	VAL	0	-0.009	-0.004	25.969	-0.483	-0.483	0.000	0.000	0.000	0.000
27	A	277	CYS	0	0.057	0.017	26.678	0.353	0.353	0.000	0.000	0.000	0.000
28	A	278	SER	0	-0.006	0.004	26.678	0.304	0.304	0.000	0.000	0.000	0.000
29	A	279	LEU	0	0.009	-0.003	25.256	0.147	0.147	0.000	0.000	0.000	0.000
30	A	280	ALA	0	0.056	0.038	22.366	0.417	0.417	0.000	0.000	0.000	0.000
31	A	281	THR	0	-0.003	-0.017	22.326	0.430	0.430	0.000	0.000	0.000	0.000
32	A	282	ARG	1	0.788	0.878	24.060	-9.874	-9.874	0.000	0.000	0.000	0.000
33	A	283	LYS	1	0.931	0.976	16.500	-16.361	-16.361	0.000	0.000	0.000	0.000
34	A	284	LEU	0	0.032	0.026	17.987	0.565	0.565	0.000	0.000	0.000	0.000
35	A	285	LEU	0	0.036	0.015	20.153	0.250	0.250	0.000	0.000	0.000	0.000
36	A	286	VAL	0	-0.071	-0.037	20.645	0.011	0.011	0.000	0.000	0.000	0.000
37	A	287	THR	0	-0.048	-0.036	15.245	0.572	0.572	0.000	0.000	0.000	0.000
38	A	288	ILE	0	-0.015	0.008	17.131	0.722	0.722	0.000	0.000	0.000	0.000
39	A	289	PHE	0	-0.014	-0.011	19.601	-0.284	-0.284	0.000	0.000	0.000	0.000
40	A	290	ASP	-1	-0.762	-0.846	22.231	12.137	12.137	0.000	0.000	0.000	0.000
41	A	291	ARG	1	0.885	0.894	23.325	-12.403	-12.403	0.000	0.000	0.000	0.000
42	A	292	GLU	-1	-0.891	-0.918	26.512	9.361	9.361	0.000	0.000	0.000	0.000
43	A	293	THR	0	0.043	-0.011	26.121	-0.447	-0.447	0.000	0.000	0.000	0.000
44	A	294	LEU	0	-0.024	-0.019	24.906	-0.368	-0.368	0.000	0.000	0.000	0.000
45	A	295	ALA	0	-0.006	-0.004	28.957	-0.402	-0.402	0.000	0.000	0.000	0.000
46	A	296	THR	0	-0.023	-0.032	31.556	-0.424	-0.424	0.000	0.000	0.000	0.000
47	A	297	HIS	0	-0.032	-0.003	30.620	-0.281	-0.281	0.000	0.000	0.000	0.000
48	A	298	SER	0	0.007	-0.007	32.751	-0.030	-0.030	0.000	0.000	0.000	0.000
49	A	299	VAL	0	0.030	0.012	31.083	0.139	0.139	0.000	0.000	0.000	0.000
50	A	300	THR	0	-0.022	-0.018	32.825	0.019	0.019	0.000	0.000	0.000	0.000
51	A	301	GLY	0	0.012	0.019	35.790	-0.096	-0.096	0.000	0.000	0.000	0.000
52	A	302	LYS	1	0.932	0.973	36.987	-7.756	-7.756	0.000	0.000	0.000	0.000
53	A	303	PRO	0	0.042	0.024	40.439	0.123	0.123	0.000	0.000	0.000	0.000
54	A	304	SER	0	0.007	-0.004	43.109	-0.044	-0.044	0.000	0.000	0.000	0.000
55	A	305	PRO	0	0.045	0.004	44.281	-0.101	-0.101	0.000	0.000	0.000	0.000
56	A	306	ALA	0	-0.007	0.002	47.254	-0.131	-0.131	0.000	0.000	0.000	0.000
57	A	307	PHE	0	-0.064	-0.043	44.455	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	308	LYS	1	0.886	0.936	48.321	-5.921	-5.921	0.000	0.000	0.000	0.000
59	A	309	ASP	-1	-0.863	-0.920	49.889	5.879	5.879	0.000	0.000	0.000	0.000
60	A	310	GLN	0	0.063	0.039	49.350	0.026	0.026	0.000	0.000	0.000	0.000
61	A	311	ASP	-1	-0.857	-0.922	48.601	6.323	6.323	0.000	0.000	0.000	0.000
62	A	312	LYS	1	0.799	0.907	44.063	-6.579	-6.579	0.000	0.000	0.000	0.000
63	A	313	PRO	0	-0.004	-0.010	40.364	0.033	0.033	0.000	0.000	0.000	0.000
64	A	314	LEU	0	-0.008	0.006	40.482	0.114	0.114	0.000	0.000	0.000	0.000
65	A	315	LYS	1	0.819	0.922	33.663	-8.974	-8.974	0.000	0.000	0.000	0.000
66	A	316	ARG	1	0.934	0.982	33.909	-8.434	-8.434	0.000	0.000	0.000	0.000
67	A	317	MET	0	0.003	-0.005	32.275	0.014	0.014	0.000	0.000	0.000	0.000
68	A	318	LEU	0	-0.009	-0.007	27.362	0.138	0.138	0.000	0.000	0.000	0.000
69	A	319	ASP	-1	-0.795	-0.887	24.628	12.225	12.225	0.000	0.000	0.000	0.000
70	A	320	PRO	0	0.041	0.003	26.678	0.243	0.243	0.000	0.000	0.000	0.000
71	A	321	GLY	0	0.068	0.054	24.841	-0.057	-0.057	0.000	0.000	0.000	0.000
72	A	322	LYS	1	0.914	0.942	20.447	-13.553	-13.553	0.000	0.000	0.000	0.000
73	A	323	ILE	0	-0.051	-0.030	23.186	0.095	0.095	0.000	0.000	0.000	0.000
74	A	324	GLN	0	0.018	0.021	25.826	0.079	0.079	0.000	0.000	0.000	0.000
75	A	325	ASP	-1	-0.726	-0.833	20.441	13.961	13.961	0.000	0.000	0.000	0.000
76	A	326	ILE	0	-0.003	-0.005	21.604	0.198	0.198	0.000	0.000	0.000	0.000
77	A	327	ILE	0	-0.049	-0.026	23.015	-0.133	-0.133	0.000	0.000	0.000	0.000
78	A	328	PHE	0	-0.002	0.026	21.073	-0.188	-0.188	0.000	0.000	0.000	0.000
79	A	329	ALA	0	0.055	0.025	19.895	-0.053	-0.053	0.000	0.000	0.000	0.000
80	A	330	VAL	0	-0.048	-0.036	21.615	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	331	THR	0	-0.043	-0.045	24.141	-0.156	-0.156	0.000	0.000	0.000	0.000
82	A	332	HIS	0	-0.020	-0.011	23.258	-0.346	-0.346	0.000	0.000	0.000	0.000
83	A	333	LYS	1	0.886	0.957	17.881	-14.991	-14.991	0.000	0.000	0.000	0.000
84	A	334	CYS	0	-0.105	-0.026	23.297	-0.126	-0.126	0.000	0.000	0.000	0.000
85	A	335	ASN	0	-0.008	-0.005	26.334	-0.342	-0.342	0.000	0.000	0.000	0.000
86	A	336	ALA	0	0.012	0.023	28.611	-0.347	-0.347	0.000	0.000	0.000	0.000
87	A	337	SER	0	0.020	-0.002	30.381	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	338	GLU	-1	-0.734	-0.862	30.768	9.635	9.635	0.000	0.000	0.000	0.000
89	A	339	LYS	1	0.938	0.961	31.830	-7.623	-7.623	0.000	0.000	0.000	0.000
90	A	340	GLU	-1	-0.793	-0.885	31.770	9.409	9.409	0.000	0.000	0.000	0.000
91	A	341	VAL	0	0.072	0.033	26.950	0.027	0.027	0.000	0.000	0.000	0.000
92	A	342	ARG	1	0.867	0.899	30.020	-9.344	-9.344	0.000	0.000	0.000	0.000
93	A	343	ASN	0	0.007	0.017	32.005	-0.138	-0.138	0.000	0.000	0.000	0.000
94	A	344	ALA	0	-0.011	0.013	29.520	-0.066	-0.066	0.000	0.000	0.000	0.000
95	A	345	ILE	0	0.029	0.009	27.314	0.058	0.058	0.000	0.000	0.000	0.000
96	A	346	THR	0	-0.021	-0.019	29.876	-0.036	-0.036	0.000	0.000	0.000	0.000
97	A	347	THR	0	-0.047	-0.035	33.001	-0.181	-0.181	0.000	0.000	0.000	0.000
98	A	348	LYS	1	0.843	0.926	26.051	-11.314	-11.314	0.000	0.000	0.000	0.000
99	A	349	CYS	0	-0.013	-0.010	30.600	0.114	0.114	0.000	0.000	0.000	0.000
100	A	350	ALA	0	-0.029	-0.014	31.990	-0.195	-0.195	0.000	0.000	0.000	0.000
101	A	351	ASP	-1	-0.791	-0.889	31.380	9.119	9.119	0.000	0.000	0.000	0.000
102	A	352	GLU	-1	-0.748	-0.848	27.905	10.902	10.902	0.000	0.000	0.000	0.000
103	A	353	ASN	0	-0.019	-0.007	31.290	-0.342	-0.342	0.000	0.000	0.000	0.000
104	A	354	LYS	1	0.859	0.925	34.643	-8.719	-8.719	0.000	0.000	0.000	0.000
105	A	355	MET	0	0.022	0.020	31.047	-0.247	-0.247	0.000	0.000	0.000	0.000
106	A	356	MET	0	0.028	0.018	32.864	-0.069	-0.069	0.000	0.000	0.000	0.000
107	A	357	LYS	1	0.887	0.942	34.273	-8.018	-8.018	0.000	0.000	0.000	0.000
108	A	358	ILE	0	0.051	0.026	36.366	-0.149	-0.149	0.000	0.000	0.000	0.000
109	A	359	GLN	0	-0.016	-0.026	30.678	-0.052	-0.052	0.000	0.000	0.000	0.000
110	A	360	ASN	0	-0.020	-0.008	35.827	-0.050	-0.050	0.000	0.000	0.000	0.000
111	A	361	VAL	0	-0.030	-0.007	38.395	-0.171	-0.171	0.000	0.000	0.000	0.000
112	A	362	LYS	1	0.959	0.970	34.710	-8.790	-8.790	0.000	0.000	0.000	0.000
113	A	363	ARG	1	0.892	0.957	32.800	-8.881	-8.881	0.000	0.000	0.000	0.000
114	A	364	ARG	1	0.977	1.012	39.866	-7.390	-7.390	0.000	0.000	0.000	0.000

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