FMO DATABASE

FMODB ID: NN81Q

Calculation Name: 3O3I-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3O3I

Chain ID: X

ChEMBL ID:

UniProt ID: Q96J94

Base Structure: X-ray

Registration Date: 2023-09-22

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	108
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-903002.039942
FMO2-HF: Nuclear repulsion	858537.833922
FMO2-HF: Total energy	-44464.206019
FMO2-MP2: Total energy	-44594.598894

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(X:276:SER)

Summations of interaction energy for fragment #1(X:276:SER)

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.
-3.559	1.34	2.372	-2.819	-4.453	-0.01

Interaction energy analysis for fragmet #1(X:276:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.054 / q_NPA : -0.040

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	X	278	THR	0	-0.081	-0.081	3.381	-3.145	-1.327	-0.001	-0.963	-0.854	-0.001
4	X	279	VAL	0	0.015	0.003	5.543	0.944	0.944	0.000	0.000	0.000	0.000
5	X	280	LEU	0	0.008	0.004	8.403	0.335	0.335	0.000	0.000	0.000	0.000
6	X	281	ASP	-1	-0.827	-0.885	7.172	-2.058	-2.058	0.000	0.000	0.000	0.000
7	X	282	PHE	0	0.047	0.025	8.375	0.374	0.374	0.000	0.000	0.000	0.000
8	X	283	MET	0	-0.038	-0.017	10.065	0.187	0.187	0.000	0.000	0.000	0.000
9	X	284	PHE	0	-0.016	-0.001	13.075	0.095	0.095	0.000	0.000	0.000	0.000
10	X	285	ASN	0	-0.082	-0.054	10.464	0.169	0.169	0.000	0.000	0.000	0.000
11	X	286	PHE	0	-0.042	-0.005	12.639	0.098	0.098	0.000	0.000	0.000	0.000
12	X	287	TYR	0	-0.034	-0.017	13.827	0.051	0.051	0.000	0.000	0.000	0.000
13	X	288	HIS	0	-0.016	0.007	15.583	-0.033	-0.033	0.000	0.000	0.000	0.000
14	X	289	GLN	0	-0.009	-0.012	19.681	0.029	0.029	0.000	0.000	0.000	0.000
15	X	290	THR	0	-0.006	-0.012	22.968	-0.015	-0.015	0.000	0.000	0.000	0.000
16	X	291	GLU	-1	-0.986	-0.974	25.792	-0.069	-0.069	0.000	0.000	0.000	0.000
17	X	292	GLU	-1	-0.800	-0.897	23.851	-0.167	-0.167	0.000	0.000	0.000	0.000
18	X	293	HIS	0	0.031	0.012	24.641	-0.018	-0.018	0.000	0.000	0.000	0.000
19	X	294	LYS	1	0.863	0.896	25.407	0.016	0.016	0.000	0.000	0.000	0.000
20	X	295	PHE	0	0.012	0.017	17.255	0.009	0.009	0.000	0.000	0.000	0.000
21	X	296	GLN	0	-0.011	-0.023	20.414	-0.005	-0.005	0.000	0.000	0.000	0.000
22	X	297	GLU	-1	-0.878	-0.924	21.241	-0.039	-0.039	0.000	0.000	0.000	0.000
23	X	298	GLN	0	-0.039	-0.032	20.083	0.000	0.000	0.000	0.000	0.000	0.000
24	X	299	VAL	0	0.026	0.017	15.470	0.014	0.014	0.000	0.000	0.000	0.000
25	X	300	SER	0	-0.043	-0.010	16.670	-0.004	-0.004	0.000	0.000	0.000	0.000
26	X	301	LYS	1	0.793	0.881	18.657	-0.068	-0.068	0.000	0.000	0.000	0.000
27	X	302	GLU	-1	-0.873	-0.927	14.801	0.134	0.134	0.000	0.000	0.000	0.000
28	X	303	LEU	0	0.005	0.002	11.242	0.014	0.014	0.000	0.000	0.000	0.000
29	X	304	ILE	0	-0.029	0.014	14.492	0.006	0.006	0.000	0.000	0.000	0.000
30	X	305	GLY	0	-0.017	-0.010	16.382	0.039	0.039	0.000	0.000	0.000	0.000
31	X	306	LEU	0	0.000	0.041	10.865	0.061	0.061	0.000	0.000	0.000	0.000
32	X	307	VAL	0	-0.047	-0.034	10.800	-0.076	-0.076	0.000	0.000	0.000	0.000
33	X	308	VAL	0	0.034	0.016	8.068	0.099	0.099	0.000	0.000	0.000	0.000
34	X	309	LEU	0	0.001	-0.002	5.881	0.144	0.144	0.000	0.000	0.000	0.000
35	X	310	THR	0	-0.013	0.002	6.379	-0.624	-0.624	0.000	0.000	0.000	0.000
36	X	311	LYS	1	0.885	0.945	6.195	3.138	3.138	0.000	0.000	0.000	0.000
37	X	312	TYR	0	0.022	0.022	7.769	0.169	0.169	0.000	0.000	0.000	0.000
38	X	313	ASN	0	-0.001	-0.021	11.223	0.213	0.213	0.000	0.000	0.000	0.000
39	X	314	ASN	0	0.004	0.040	10.995	-0.085	-0.085	0.000	0.000	0.000	0.000
40	X	315	LYS	1	0.873	0.926	12.033	0.385	0.385	0.000	0.000	0.000	0.000
41	X	316	THR	0	0.025	0.014	9.980	-0.075	-0.075	0.000	0.000	0.000	0.000
42	X	317	TYR	0	-0.010	-0.016	11.722	0.048	0.048	0.000	0.000	0.000	0.000
43	X	318	ARG	1	0.938	0.983	12.610	0.003	0.003	0.000	0.000	0.000	0.000
44	X	319	VAL	0	0.012	0.026	12.592	-0.026	-0.026	0.000	0.000	0.000	0.000
45	X	320	ASP	-1	-0.888	-0.960	15.252	-0.095	-0.095	0.000	0.000	0.000	0.000
46	X	321	ASP	-1	-0.797	-0.903	18.250	-0.133	-0.133	0.000	0.000	0.000	0.000
47	X	322	ILE	0	-0.086	-0.046	16.187	-0.055	-0.055	0.000	0.000	0.000	0.000
48	X	323	ASP	-1	-0.805	-0.891	19.020	-0.200	-0.200	0.000	0.000	0.000	0.000
49	X	324	TRP	0	0.018	-0.023	18.322	-0.051	-0.051	0.000	0.000	0.000	0.000
50	X	325	ASP	-1	-0.920	-0.933	22.455	-0.162	-0.162	0.000	0.000	0.000	0.000
51	X	326	GLN	0	-0.138	-0.079	22.024	-0.011	-0.011	0.000	0.000	0.000	0.000
52	X	327	ASN	0	0.069	0.031	20.145	-0.031	-0.031	0.000	0.000	0.000	0.000
53	X	328	PRO	0	0.019	0.003	17.297	0.017	0.017	0.000	0.000	0.000	0.000
54	X	329	LYS	1	0.885	0.939	19.819	0.270	0.270	0.000	0.000	0.000	0.000
55	X	330	SER	0	0.009	0.024	22.889	0.027	0.027	0.000	0.000	0.000	0.000
56	X	331	THR	0	-0.065	-0.046	23.534	-0.018	-0.018	0.000	0.000	0.000	0.000
57	X	332	PHE	0	0.013	0.006	21.682	0.007	0.007	0.000	0.000	0.000	0.000
58	X	333	LYS	1	0.854	0.910	25.768	0.154	0.154	0.000	0.000	0.000	0.000
59	X	334	LYS	1	0.843	0.921	25.121	0.228	0.228	0.000	0.000	0.000	0.000
60	X	335	ALA	0	0.024	0.001	26.661	0.015	0.015	0.000	0.000	0.000	0.000
61	X	336	ASP	-1	-0.804	-0.873	28.404	-0.184	-0.184	0.000	0.000	0.000	0.000
62	X	337	GLY	0	0.013	0.009	30.344	0.010	0.010	0.000	0.000	0.000	0.000
63	X	338	SER	0	-0.076	-0.044	29.920	0.001	0.001	0.000	0.000	0.000	0.000
64	X	339	GLU	-1	-0.835	-0.921	28.818	-0.168	-0.168	0.000	0.000	0.000	0.000
65	X	340	VAL	0	-0.035	-0.008	24.105	0.000	0.000	0.000	0.000	0.000	0.000
66	X	341	SER	0	0.010	-0.007	24.024	-0.011	-0.011	0.000	0.000	0.000	0.000
67	X	342	PHE	0	0.041	0.013	18.638	-0.021	-0.021	0.000	0.000	0.000	0.000
68	X	343	LEU	0	0.029	0.009	19.395	-0.034	-0.034	0.000	0.000	0.000	0.000
69	X	344	GLU	-1	-0.862	-0.896	20.692	-0.278	-0.278	0.000	0.000	0.000	0.000
70	X	345	TYR	0	-0.034	-0.009	18.189	0.008	0.008	0.000	0.000	0.000	0.000
71	X	346	TYR	0	0.055	0.006	15.125	0.021	0.021	0.000	0.000	0.000	0.000
72	X	347	ARG	1	0.945	1.014	17.546	0.327	0.327	0.000	0.000	0.000	0.000
73	X	348	LYS	1	0.827	0.892	19.742	0.285	0.285	0.000	0.000	0.000	0.000
74	X	349	GLN	0	-0.062	-0.016	19.393	0.036	0.036	0.000	0.000	0.000	0.000
75	X	350	TYR	0	0.001	-0.013	15.023	0.014	0.014	0.000	0.000	0.000	0.000
76	X	351	ASN	0	-0.043	-0.005	15.887	-0.007	-0.007	0.000	0.000	0.000	0.000
77	X	352	GLN	0	-0.060	-0.045	11.244	-0.253	-0.253	0.000	0.000	0.000	0.000
78	X	353	GLU	-1	-0.877	-0.949	14.898	-0.454	-0.454	0.000	0.000	0.000	0.000
79	X	354	ILE	0	-0.058	-0.020	14.703	-0.084	-0.084	0.000	0.000	0.000	0.000
80	X	355	THR	0	-0.073	-0.062	14.305	0.127	0.127	0.000	0.000	0.000	0.000
81	X	356	ASP	-1	-0.832	-0.915	15.557	-0.409	-0.409	0.000	0.000	0.000	0.000
82	X	357	LEU	0	-0.025	-0.030	17.352	-0.015	-0.015	0.000	0.000	0.000	0.000
83	X	358	LYS	1	0.910	0.944	19.656	0.290	0.290	0.000	0.000	0.000	0.000
84	X	359	GLN	0	-0.015	-0.006	13.660	-0.057	-0.057	0.000	0.000	0.000	0.000
85	X	360	PRO	0	0.066	0.038	16.289	0.009	0.009	0.000	0.000	0.000	0.000
86	X	361	VAL	0	-0.055	-0.029	16.584	-0.086	-0.086	0.000	0.000	0.000	0.000
87	X	362	LEU	0	0.010	0.009	11.657	0.051	0.051	0.000	0.000	0.000	0.000
88	X	363	VAL	0	0.007	0.002	16.194	-0.016	-0.016	0.000	0.000	0.000	0.000
89	X	364	SER	0	-0.034	-0.021	16.250	0.024	0.024	0.000	0.000	0.000	0.000
90	X	365	GLN	0	0.013	-0.007	18.367	-0.004	-0.004	0.000	0.000	0.000	0.000
91	X	366	PRO	0	-0.040	-0.004	21.309	0.016	0.016	0.000	0.000	0.000	0.000
92	X	367	LYS	1	0.957	0.973	22.837	0.093	0.093	0.000	0.000	0.000	0.000
93	X	378	GLY	0	0.009	0.006	26.113	0.005	0.005	0.000	0.000	0.000	0.000
94	X	379	PRO	0	-0.041	-0.026	21.486	0.001	0.001	0.000	0.000	0.000	0.000
95	X	380	ALA	0	-0.038	-0.013	17.762	-0.011	-0.011	0.000	0.000	0.000	0.000
96	X	381	MET	0	-0.002	0.000	18.256	0.006	0.006	0.000	0.000	0.000	0.000
97	X	382	LEU	0	-0.032	-0.021	12.555	-0.046	-0.046	0.000	0.000	0.000	0.000
98	X	383	ILE	0	0.053	0.021	12.706	0.026	0.026	0.000	0.000	0.000	0.000
99	X	384	PRO	0	0.080	0.041	10.679	-0.228	-0.228	0.000	0.000	0.000	0.000
100	X	385	GLU	-1	-0.712	-0.826	9.002	-1.346	-1.346	0.000	0.000	0.000	0.000
101	X	386	LEU	0	-0.085	-0.049	8.828	-0.520	-0.520	0.000	0.000	0.000	0.000
102	X	387	CYS	0	-0.040	-0.025	7.281	0.200	0.200	0.000	0.000	0.000	0.000
103	X	388	TYR	0	0.008	-0.006	2.325	-3.414	-0.588	2.374	-1.810	-3.390	-0.009
104	X	389	LEU	0	0.093	0.048	3.497	1.413	1.620	0.000	-0.046	-0.162	0.000
105	X	390	THR	0	-0.071	-0.046	4.991	1.226	1.274	-0.001	0.000	-0.047	0.000
106	X	391	GLY	0	0.014	0.031	7.801	-0.264	-0.264	0.000	0.000	0.000	0.000
107	X	392	LEU	0	-0.020	-0.029	11.049	-0.011	-0.011	0.000	0.000	0.000	0.000
108	X	393	THR	0	-0.038	-0.032	13.718	-0.056	-0.056	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:276:SER)