FMO DATABASE

FMODB ID: 94M62

Calculation Name: 4TUM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4TUM

Chain ID: A

ChEMBL ID:

UniProt ID: Q9SAR5

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	122
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-937429.030425
FMO2-HF: Nuclear repulsion	892255.251839
FMO2-HF: Total energy	-45173.778586
FMO2-MP2: Total energy	-45305.641393

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:219:GLU)

Summations of interaction energy for fragment #1(A:219:GLU)

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.
71.911	74.29	2.501	-2.182	-2.698	0.01

Interaction energy analysis for fragmet #1(A:219:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.946 / q_NPA : -0.999

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

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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	221	ILE	0	0.047	0.010	3.898	-7.971	-6.482	0.002	-0.658	-0.833	0.003
4	A	222	VAL	0	0.019	0.028	5.748	-4.208	-4.208	0.000	0.000	0.000	0.000
5	A	223	HIS	0	-0.022	-0.029	6.097	-2.704	-2.704	0.000	0.000	0.000	0.000
6	A	224	GLN	0	-0.041	-0.003	2.243	-14.420	-13.530	2.499	-1.524	-1.865	0.007
7	A	225	THR	0	-0.029	-0.028	7.382	-3.516	-3.516	0.000	0.000	0.000	0.000
8	A	226	ALA	0	0.011	-0.003	10.259	-2.224	-2.224	0.000	0.000	0.000	0.000
9	A	227	SER	0	-0.060	-0.052	9.949	-2.190	-2.190	0.000	0.000	0.000	0.000
10	A	228	LEU	0	-0.054	-0.024	9.684	-1.055	-1.055	0.000	0.000	0.000	0.000
11	A	229	GLY	0	0.044	0.025	13.308	-0.937	-0.937	0.000	0.000	0.000	0.000
12	A	230	ASP	-1	-0.886	-0.924	12.542	18.910	18.910	0.000	0.000	0.000	0.000
13	A	231	VAL	0	0.005	-0.024	14.209	0.799	0.799	0.000	0.000	0.000	0.000
14	A	232	GLU	-1	-0.827	-0.902	16.772	14.654	14.654	0.000	0.000	0.000	0.000
15	A	233	GLY	0	0.049	0.029	12.687	0.030	0.030	0.000	0.000	0.000	0.000
16	A	234	LEU	0	-0.011	-0.004	12.293	1.090	1.090	0.000	0.000	0.000	0.000
17	A	235	LYS	1	0.796	0.877	13.301	-14.222	-14.222	0.000	0.000	0.000	0.000
18	A	236	ALA	0	-0.005	0.002	13.925	-0.088	-0.088	0.000	0.000	0.000	0.000
19	A	237	ALA	0	0.000	0.011	10.139	0.259	0.259	0.000	0.000	0.000	0.000
20	A	238	LEU	0	-0.008	-0.004	11.864	0.607	0.607	0.000	0.000	0.000	0.000
21	A	239	ALA	0	-0.041	-0.016	14.445	-0.453	-0.453	0.000	0.000	0.000	0.000
22	A	240	SER	0	-0.089	-0.055	12.295	-1.002	-1.002	0.000	0.000	0.000	0.000
23	A	241	GLY	0	-0.045	-0.018	13.166	0.605	0.605	0.000	0.000	0.000	0.000
24	A	242	GLY	0	-0.008	0.008	10.275	1.251	1.251	0.000	0.000	0.000	0.000
25	A	243	ASN	0	0.013	-0.001	10.291	-4.088	-4.088	0.000	0.000	0.000	0.000
26	A	244	LYS	1	0.872	0.934	11.580	-16.148	-16.148	0.000	0.000	0.000	0.000
27	A	245	ASP	-1	-0.859	-0.926	13.923	18.687	18.687	0.000	0.000	0.000	0.000
28	A	246	GLU	-1	-0.878	-0.914	6.743	43.163	43.163	0.000	0.000	0.000	0.000
29	A	247	GLU	-1	-0.914	-0.949	9.719	23.523	23.523	0.000	0.000	0.000	0.000
30	A	248	ASP	-1	-0.756	-0.853	6.731	35.446	35.446	0.000	0.000	0.000	0.000
31	A	249	SER	0	-0.042	-0.061	7.722	-1.772	-1.772	0.000	0.000	0.000	0.000
32	A	250	GLU	-1	-0.895	-0.913	9.333	22.120	22.120	0.000	0.000	0.000	0.000
33	A	251	GLY	0	0.019	0.007	11.294	-2.553	-2.553	0.000	0.000	0.000	0.000
34	A	252	ARG	1	0.779	0.883	11.162	-26.705	-26.705	0.000	0.000	0.000	0.000
35	A	253	THR	0	0.053	-0.005	10.738	2.244	2.244	0.000	0.000	0.000	0.000
36	A	254	ALA	0	0.067	0.023	10.682	-0.185	-0.185	0.000	0.000	0.000	0.000
37	A	255	LEU	0	0.025	0.020	11.897	-1.131	-1.131	0.000	0.000	0.000	0.000
38	A	256	HIS	0	-0.006	0.011	14.217	-0.266	-0.266	0.000	0.000	0.000	0.000
39	A	257	PHE	0	0.000	0.009	9.374	-1.534	-1.534	0.000	0.000	0.000	0.000
40	A	258	ALA	0	0.003	0.016	13.801	-1.095	-1.095	0.000	0.000	0.000	0.000
41	A	259	CYS	0	-0.042	-0.026	15.852	-1.367	-1.367	0.000	0.000	0.000	0.000
42	A	260	GLY	0	0.006	0.000	17.364	-0.996	-0.996	0.000	0.000	0.000	0.000
43	A	261	TYR	0	0.001	-0.007	11.597	-1.327	-1.327	0.000	0.000	0.000	0.000
44	A	262	GLY	0	-0.015	-0.018	17.687	-0.877	-0.877	0.000	0.000	0.000	0.000
45	A	263	GLU	-1	-0.884	-0.933	16.451	15.298	15.298	0.000	0.000	0.000	0.000
46	A	264	LEU	0	0.009	-0.011	19.062	0.514	0.514	0.000	0.000	0.000	0.000
47	A	265	LYS	1	0.967	0.978	20.396	-12.880	-12.880	0.000	0.000	0.000	0.000
48	A	266	CYS	0	-0.001	0.024	15.200	-0.084	-0.084	0.000	0.000	0.000	0.000
49	A	267	ALA	0	0.025	0.006	17.553	0.495	0.495	0.000	0.000	0.000	0.000
50	A	268	GLN	0	0.027	0.015	19.340	0.132	0.132	0.000	0.000	0.000	0.000
51	A	269	VAL	0	0.000	0.009	17.146	-0.052	-0.052	0.000	0.000	0.000	0.000
52	A	270	LEU	0	-0.029	-0.011	13.840	0.344	0.344	0.000	0.000	0.000	0.000
53	A	271	ILE	0	0.002	-0.006	18.045	0.037	0.037	0.000	0.000	0.000	0.000
54	A	272	ASP	-1	-0.912	-0.949	21.440	12.920	12.920	0.000	0.000	0.000	0.000
55	A	273	ALA	0	-0.083	-0.033	18.423	-0.269	-0.269	0.000	0.000	0.000	0.000
56	A	274	GLY	0	0.003	-0.004	19.892	0.396	0.396	0.000	0.000	0.000	0.000
57	A	275	ALA	0	-0.052	-0.039	17.386	0.234	0.234	0.000	0.000	0.000	0.000
58	A	276	SER	0	-0.028	-0.016	18.390	-1.268	-1.268	0.000	0.000	0.000	0.000
59	A	277	VAL	0	0.032	0.014	19.432	0.646	0.646	0.000	0.000	0.000	0.000
60	A	278	ASN	0	-0.062	-0.027	21.864	-0.147	-0.147	0.000	0.000	0.000	0.000
61	A	279	ALA	0	0.016	0.017	16.916	-0.154	-0.154	0.000	0.000	0.000	0.000
62	A	280	VAL	0	-0.042	-0.038	18.464	-0.230	-0.230	0.000	0.000	0.000	0.000
63	A	281	ASP	-1	-0.716	-0.825	15.501	18.245	18.245	0.000	0.000	0.000	0.000
64	A	282	LYS	1	0.839	0.885	12.393	-25.819	-25.819	0.000	0.000	0.000	0.000
65	A	283	ASN	0	-0.044	-0.018	17.699	-1.381	-1.381	0.000	0.000	0.000	0.000
66	A	284	LYS	1	0.846	0.922	19.490	-16.905	-16.905	0.000	0.000	0.000	0.000
67	A	285	ASN	0	0.014	0.020	19.610	-1.161	-1.161	0.000	0.000	0.000	0.000
68	A	286	THR	0	0.062	0.011	19.415	0.824	0.824	0.000	0.000	0.000	0.000
69	A	287	PRO	0	0.042	0.005	17.847	-0.091	-0.091	0.000	0.000	0.000	0.000
70	A	288	LEU	0	0.051	0.033	19.861	-0.214	-0.214	0.000	0.000	0.000	0.000
71	A	289	HIS	0	-0.002	0.024	22.218	0.035	0.035	0.000	0.000	0.000	0.000
72	A	290	TYR	0	-0.024	-0.029	15.749	0.108	0.108	0.000	0.000	0.000	0.000
73	A	291	ALA	0	-0.007	-0.003	20.618	-0.240	-0.240	0.000	0.000	0.000	0.000
74	A	292	ALA	0	-0.029	-0.019	22.560	-0.466	-0.466	0.000	0.000	0.000	0.000
75	A	293	GLY	0	0.009	-0.003	24.089	-0.490	-0.490	0.000	0.000	0.000	0.000
76	A	294	TYR	0	-0.003	0.002	18.682	-0.493	-0.493	0.000	0.000	0.000	0.000
77	A	295	GLY	0	0.040	0.031	23.624	-0.050	-0.050	0.000	0.000	0.000	0.000
78	A	296	ARG	1	0.768	0.891	20.858	-14.316	-14.316	0.000	0.000	0.000	0.000
79	A	297	LYS	1	0.847	0.885	24.663	-9.940	-9.940	0.000	0.000	0.000	0.000
80	A	298	GLU	-1	-0.901	-0.936	25.951	11.330	11.330	0.000	0.000	0.000	0.000
81	A	299	CYS	0	-0.007	0.019	21.853	0.080	0.080	0.000	0.000	0.000	0.000
82	A	300	VAL	0	-0.027	-0.015	24.187	0.064	0.064	0.000	0.000	0.000	0.000
83	A	301	SER	0	-0.021	-0.013	26.521	-0.264	-0.264	0.000	0.000	0.000	0.000
84	A	302	LEU	0	0.041	0.030	23.249	-0.093	-0.093	0.000	0.000	0.000	0.000
85	A	303	LEU	0	-0.001	-0.004	21.484	0.098	0.098	0.000	0.000	0.000	0.000
86	A	304	LEU	0	-0.053	-0.017	25.628	-0.064	-0.064	0.000	0.000	0.000	0.000
87	A	305	GLU	-1	-0.948	-0.983	29.185	10.498	10.498	0.000	0.000	0.000	0.000
88	A	306	ASN	0	-0.074	-0.036	26.068	-0.158	-0.158	0.000	0.000	0.000	0.000
89	A	307	GLY	0	0.011	0.011	27.127	0.275	0.275	0.000	0.000	0.000	0.000
90	A	308	ALA	0	-0.013	-0.008	25.354	0.177	0.177	0.000	0.000	0.000	0.000
91	A	309	ALA	0	-0.002	-0.010	26.817	-0.485	-0.485	0.000	0.000	0.000	0.000
92	A	310	VAL	0	0.021	-0.002	28.307	0.204	0.204	0.000	0.000	0.000	0.000
93	A	311	THR	0	-0.035	-0.025	30.019	0.016	0.016	0.000	0.000	0.000	0.000
94	A	312	LEU	0	0.001	0.009	24.977	-0.101	-0.101	0.000	0.000	0.000	0.000
95	A	313	GLN	0	-0.092	-0.065	27.875	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	314	ASN	0	-0.055	-0.024	24.043	0.720	0.720	0.000	0.000	0.000	0.000
97	A	315	LEU	0	0.021	0.008	22.433	-0.470	-0.470	0.000	0.000	0.000	0.000
98	A	316	ASP	-1	-0.855	-0.909	26.031	10.647	10.647	0.000	0.000	0.000	0.000
99	A	317	GLU	-1	-0.863	-0.940	28.249	9.233	9.233	0.000	0.000	0.000	0.000
100	A	318	LYS	1	0.751	0.883	27.807	-10.714	-10.714	0.000	0.000	0.000	0.000
101	A	319	THR	0	0.057	0.012	27.766	0.498	0.498	0.000	0.000	0.000	0.000
102	A	320	PRO	0	0.004	-0.004	26.080	0.025	0.025	0.000	0.000	0.000	0.000
103	A	321	ILE	0	0.049	0.024	27.709	-0.038	-0.038	0.000	0.000	0.000	0.000
104	A	322	ASP	-1	-0.817	-0.872	30.748	9.616	9.616	0.000	0.000	0.000	0.000
105	A	323	VAL	0	0.039	0.023	24.559	-0.091	-0.091	0.000	0.000	0.000	0.000
106	A	324	ALA	0	0.012	0.018	28.018	0.025	0.025	0.000	0.000	0.000	0.000
107	A	325	LYS	1	0.832	0.897	29.510	-9.436	-9.436	0.000	0.000	0.000	0.000
108	A	326	LEU	0	-0.013	0.000	29.526	-0.205	-0.205	0.000	0.000	0.000	0.000
109	A	327	ASN	0	-0.052	-0.021	25.788	0.057	0.057	0.000	0.000	0.000	0.000
110	A	328	SER	0	-0.017	-0.006	29.150	-0.106	-0.106	0.000	0.000	0.000	0.000
111	A	329	GLN	0	-0.012	0.004	27.795	-0.221	-0.221	0.000	0.000	0.000	0.000
112	A	330	LEU	0	0.003	-0.018	31.292	-0.043	-0.043	0.000	0.000	0.000	0.000
113	A	331	GLU	-1	-0.817	-0.896	33.000	9.394	9.394	0.000	0.000	0.000	0.000
114	A	332	VAL	0	0.022	0.018	28.384	-0.055	-0.055	0.000	0.000	0.000	0.000
115	A	333	VAL	0	-0.011	0.002	31.587	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	334	LYS	1	0.845	0.904	33.938	-8.230	-8.230	0.000	0.000	0.000	0.000
117	A	335	LEU	0	-0.019	0.002	30.449	-0.204	-0.204	0.000	0.000	0.000	0.000
118	A	336	LEU	0	0.009	-0.002	29.273	0.000	0.000	0.000	0.000	0.000	0.000
119	A	337	GLU	-1	-0.894	-0.941	33.346	8.254	8.254	0.000	0.000	0.000	0.000
120	A	338	LYS	1	0.801	0.892	34.900	-9.363	-9.363	0.000	0.000	0.000	0.000
121	A	339	ASP	-1	-0.828	-0.898	33.651	9.501	9.501	0.000	0.000	0.000	0.000
122	A	340	ALA	0	-0.100	-0.035	36.231	-0.370	-0.370	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:219:GLU)