FMO DATABASE

FMODB ID: 94M92

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

Total energy (hartree)

FMO2-HF: Electronic energy	-875978.035295
FMO2-HF: Nuclear repulsion	830014.403723
FMO2-HF: Total energy	-45963.631572
FMO2-MP2: Total energy	-46093.202524

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.
-71.843	-68.98	0.169	-1.27	-1.762	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 : -0.908 / q_NPA : -0.949

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	0.051	0.030	3.072	-3.866	-1.070	0.170	-1.261	-1.705	0.007
4	A	254	MET	0	-0.036	-0.010	4.684	-4.289	-4.222	-0.001	-0.009	-0.057	0.000
5	A	255	VAL	0	0.022	0.012	8.261	0.210	0.210	0.000	0.000	0.000	0.000
6	A	256	SER	0	0.026	-0.009	11.071	-1.429	-1.429	0.000	0.000	0.000	0.000
7	A	257	ILE	0	-0.067	-0.046	14.212	-0.418	-0.418	0.000	0.000	0.000	0.000
8	A	258	GLY	0	0.012	-0.005	17.125	-0.812	-0.812	0.000	0.000	0.000	0.000
9	A	259	PRO	0	-0.002	0.004	19.258	0.594	0.594	0.000	0.000	0.000	0.000
10	A	260	ASN	0	-0.091	-0.046	21.454	-0.143	-0.143	0.000	0.000	0.000	0.000
11	A	261	ASN	0	0.003	0.010	14.618	0.712	0.712	0.000	0.000	0.000	0.000
12	A	262	THR	0	-0.012	-0.020	16.439	0.580	0.580	0.000	0.000	0.000	0.000
13	A	263	CYS	0	-0.062	-0.019	12.064	0.512	0.512	0.000	0.000	0.000	0.000
14	A	264	VAL	0	-0.040	-0.019	12.960	-0.904	-0.904	0.000	0.000	0.000	0.000
15	A	265	PRO	0	0.046	0.013	9.138	0.841	0.841	0.000	0.000	0.000	0.000
16	A	266	ALA	0	0.074	0.029	7.636	-2.239	-2.239	0.000	0.000	0.000	0.000
17	A	267	SER	0	0.015	0.011	8.840	-1.991	-1.991	0.000	0.000	0.000	0.000
18	A	268	VAL	0	-0.052	-0.026	10.367	-1.940	-1.940	0.000	0.000	0.000	0.000
19	A	269	PHE	0	0.013	-0.017	12.887	-1.556	-1.556	0.000	0.000	0.000	0.000
20	A	270	GLU	-1	-0.935	-0.981	10.230	23.599	23.599	0.000	0.000	0.000	0.000
21	A	271	ASN	0	-0.035	-0.003	14.109	-1.082	-1.082	0.000	0.000	0.000	0.000
22	A	272	ILE	0	-0.069	-0.017	16.041	-1.099	-1.099	0.000	0.000	0.000	0.000
23	A	273	ASN	0	0.061	0.058	19.072	-0.033	-0.033	0.000	0.000	0.000	0.000
24	A	274	TRP	0	0.029	-0.009	17.798	-0.772	-0.772	0.000	0.000	0.000	0.000
25	A	275	SER	0	0.010	-0.005	23.499	-0.476	-0.476	0.000	0.000	0.000	0.000
26	A	276	VAL	0	-0.002	0.007	26.201	-0.474	-0.474	0.000	0.000	0.000	0.000
27	A	277	CYS	0	0.086	0.035	26.809	0.390	0.390	0.000	0.000	0.000	0.000
28	A	278	SER	0	-0.003	-0.012	26.965	0.385	0.385	0.000	0.000	0.000	0.000
29	A	279	LEU	0	0.010	-0.008	25.458	0.150	0.150	0.000	0.000	0.000	0.000
30	A	280	ALA	0	0.053	0.038	22.742	0.410	0.410	0.000	0.000	0.000	0.000
31	A	281	THR	0	0.003	-0.007	22.436	0.480	0.480	0.000	0.000	0.000	0.000
32	A	282	ARG	1	0.779	0.875	23.983	-9.833	-9.833	0.000	0.000	0.000	0.000
33	A	283	LYS	1	0.964	0.996	17.406	-15.488	-15.488	0.000	0.000	0.000	0.000
34	A	284	LEU	0	0.054	0.031	18.009	0.546	0.546	0.000	0.000	0.000	0.000
35	A	285	LEU	0	0.014	0.001	20.162	0.203	0.203	0.000	0.000	0.000	0.000
36	A	286	VAL	0	-0.090	-0.051	20.591	-0.063	-0.063	0.000	0.000	0.000	0.000
37	A	287	THR	0	-0.055	-0.021	15.319	0.501	0.501	0.000	0.000	0.000	0.000
38	A	288	ILE	0	-0.010	0.006	17.630	0.501	0.501	0.000	0.000	0.000	0.000
39	A	289	PHE	0	-0.041	-0.017	19.298	-0.167	-0.167	0.000	0.000	0.000	0.000
40	A	290	ASP	-1	-0.790	-0.861	22.519	12.109	12.109	0.000	0.000	0.000	0.000
41	A	291	ARG	1	0.907	0.905	22.782	-12.512	-12.512	0.000	0.000	0.000	0.000
42	A	292	GLU	-1	-0.927	-0.959	26.542	9.638	9.638	0.000	0.000	0.000	0.000
43	A	293	THR	0	0.052	0.005	26.327	-0.408	-0.408	0.000	0.000	0.000	0.000
44	A	294	LEU	0	-0.067	-0.042	24.998	-0.371	-0.371	0.000	0.000	0.000	0.000
45	A	295	ALA	0	-0.019	-0.002	28.920	-0.368	-0.368	0.000	0.000	0.000	0.000
46	A	296	THR	0	-0.020	-0.013	31.652	-0.451	-0.451	0.000	0.000	0.000	0.000
47	A	297	HIS	0	-0.029	-0.002	30.615	-0.240	-0.240	0.000	0.000	0.000	0.000
48	A	298	SER	0	-0.054	-0.031	32.761	-0.118	-0.118	0.000	0.000	0.000	0.000
49	A	299	VAL	0	0.043	0.014	31.214	0.143	0.143	0.000	0.000	0.000	0.000
50	A	300	THR	0	-0.006	-0.019	32.787	0.075	0.075	0.000	0.000	0.000	0.000
51	A	301	GLY	0	0.013	0.018	35.648	-0.047	-0.047	0.000	0.000	0.000	0.000
52	A	302	LYS	1	0.918	0.968	36.809	-7.610	-7.610	0.000	0.000	0.000	0.000
53	A	303	PRO	0	0.046	0.027	40.256	0.102	0.102	0.000	0.000	0.000	0.000
54	A	304	SER	0	-0.011	-0.009	42.745	-0.068	-0.068	0.000	0.000	0.000	0.000
55	A	305	PRO	0	0.043	0.001	43.943	-0.095	-0.095	0.000	0.000	0.000	0.000
56	A	306	ALA	0	-0.020	-0.007	46.676	-0.144	-0.144	0.000	0.000	0.000	0.000
57	A	307	PHE	0	-0.066	-0.036	45.345	-0.034	-0.034	0.000	0.000	0.000	0.000
58	A	308	LYS	1	0.963	0.986	48.347	-5.939	-5.939	0.000	0.000	0.000	0.000
59	A	309	ASP	-1	-0.909	-0.947	49.784	5.787	5.787	0.000	0.000	0.000	0.000
60	A	310	GLN	0	-0.006	-0.008	49.118	0.027	0.027	0.000	0.000	0.000	0.000
61	A	311	ASP	-1	-0.869	-0.923	48.434	6.245	6.245	0.000	0.000	0.000	0.000
62	A	312	LYS	1	0.843	0.926	43.792	-6.697	-6.697	0.000	0.000	0.000	0.000
63	A	313	PRO	0	0.018	0.003	40.264	0.007	0.007	0.000	0.000	0.000	0.000
64	A	314	LEU	0	0.001	0.006	40.097	0.041	0.041	0.000	0.000	0.000	0.000
65	A	315	LYS	1	0.906	0.970	35.573	-8.253	-8.253	0.000	0.000	0.000	0.000
66	A	316	ARG	1	1.019	1.007	33.670	-8.376	-8.376	0.000	0.000	0.000	0.000
67	A	317	MET	0	-0.001	-0.005	31.856	0.020	0.020	0.000	0.000	0.000	0.000
68	A	318	LEU	0	-0.003	0.002	27.194	0.121	0.121	0.000	0.000	0.000	0.000
69	A	319	ASP	-1	-0.839	-0.927	24.605	11.908	11.908	0.000	0.000	0.000	0.000
70	A	320	PRO	0	0.046	0.001	26.531	0.224	0.224	0.000	0.000	0.000	0.000
71	A	321	GLY	0	0.059	0.044	25.049	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	322	LYS	1	0.985	0.997	20.182	-13.589	-13.589	0.000	0.000	0.000	0.000
73	A	323	ILE	0	-0.042	-0.025	23.121	0.157	0.157	0.000	0.000	0.000	0.000
74	A	324	GLN	0	0.011	0.011	25.711	0.066	0.066	0.000	0.000	0.000	0.000
75	A	325	ASP	-1	-0.717	-0.835	20.451	13.927	13.927	0.000	0.000	0.000	0.000
76	A	326	ILE	0	-0.020	-0.011	21.562	0.162	0.162	0.000	0.000	0.000	0.000
77	A	327	ILE	0	-0.057	-0.033	22.952	-0.106	-0.106	0.000	0.000	0.000	0.000
78	A	328	PHE	0	0.015	0.029	21.283	-0.215	-0.215	0.000	0.000	0.000	0.000
79	A	329	ALA	0	0.067	0.032	20.059	-0.062	-0.062	0.000	0.000	0.000	0.000
80	A	330	VAL	0	-0.042	-0.032	21.884	-0.049	-0.049	0.000	0.000	0.000	0.000
81	A	331	THR	0	-0.080	-0.055	24.350	-0.196	-0.196	0.000	0.000	0.000	0.000
82	A	332	HIS	0	-0.019	-0.007	23.477	-0.373	-0.373	0.000	0.000	0.000	0.000
83	A	333	LYS	1	0.900	0.964	18.170	-15.068	-15.068	0.000	0.000	0.000	0.000
84	A	334	CYS	0	-0.113	-0.039	23.646	-0.148	-0.148	0.000	0.000	0.000	0.000
85	A	335	ASN	0	-0.005	0.009	26.547	-0.205	-0.205	0.000	0.000	0.000	0.000
86	A	336	ALA	0	0.040	0.036	29.122	-0.347	-0.347	0.000	0.000	0.000	0.000
87	A	337	SER	0	0.026	0.005	30.796	0.032	0.032	0.000	0.000	0.000	0.000
88	A	338	GLU	-1	-0.707	-0.867	30.887	9.690	9.690	0.000	0.000	0.000	0.000
89	A	339	LYS	1	0.925	0.953	31.958	-7.632	-7.632	0.000	0.000	0.000	0.000
90	A	340	GLU	-1	-0.911	-0.959	32.300	9.178	9.178	0.000	0.000	0.000	0.000
91	A	341	VAL	0	0.048	0.023	26.992	0.053	0.053	0.000	0.000	0.000	0.000
92	A	342	ARG	1	0.879	0.920	30.055	-9.265	-9.265	0.000	0.000	0.000	0.000
93	A	343	ASN	0	-0.009	-0.003	31.873	-0.189	-0.189	0.000	0.000	0.000	0.000
94	A	344	ALA	0	0.004	0.012	29.498	-0.087	-0.087	0.000	0.000	0.000	0.000
95	A	345	ILE	0	0.024	0.010	27.384	0.058	0.058	0.000	0.000	0.000	0.000
96	A	346	THR	0	-0.032	-0.014	29.970	-0.070	-0.070	0.000	0.000	0.000	0.000
97	A	347	THR	0	-0.049	-0.027	32.890	-0.187	-0.187	0.000	0.000	0.000	0.000
98	A	348	LYS	1	0.877	0.957	26.298	-11.096	-11.096	0.000	0.000	0.000	0.000
99	A	349	CYS	0	0.012	0.010	30.306	0.091	0.091	0.000	0.000	0.000	0.000
100	A	350	ALA	0	-0.044	-0.022	31.724	-0.162	-0.162	0.000	0.000	0.000	0.000
101	A	351	ASP	-1	-0.809	-0.906	31.721	9.046	9.046	0.000	0.000	0.000	0.000
102	A	352	GLU	-1	-0.789	-0.895	27.812	10.763	10.763	0.000	0.000	0.000	0.000
103	A	353	ASN	0	-0.069	-0.041	31.629	-0.341	-0.341	0.000	0.000	0.000	0.000
104	A	354	LYS	1	0.934	0.968	34.807	-8.254	-8.254	0.000	0.000	0.000	0.000
105	A	355	MET	0	0.025	0.020	31.562	-0.248	-0.248	0.000	0.000	0.000	0.000
106	A	356	MET	0	0.009	0.009	33.069	-0.056	-0.056	0.000	0.000	0.000	0.000
107	A	357	LYS	1	0.885	0.937	34.403	-7.876	-7.876	0.000	0.000	0.000	0.000
108	A	358	ILE	0	0.053	0.034	36.342	-0.189	-0.189	0.000	0.000	0.000	0.000
109	A	359	GLN	0	-0.017	-0.031	31.007	-0.160	-0.160	0.000	0.000	0.000	0.000
110	A	360	ASN	0	-0.012	-0.011	36.030	0.073	0.073	0.000	0.000	0.000	0.000
111	A	361	VAL	0	-0.019	0.002	38.525	-0.146	-0.146	0.000	0.000	0.000	0.000
112	A	362	LYS	1	0.966	0.984	34.426	-8.820	-8.820	0.000	0.000	0.000	0.000
113	A	363	ARG	1	0.894	0.966	32.629	-8.934	-8.934	0.000	0.000	0.000	0.000
114	A	364	ARG	1	0.993	1.018	39.882	-7.315	-7.315	0.000	0.000	0.000	0.000

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