FMO DATABASE

FMODB ID: 8972Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-902141.228572
FMO2-HF: Nuclear repulsion	857677.577804
FMO2-HF: Total energy	-44463.650769
FMO2-MP2: Total energy	-44593.983904

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.
-3.021	1.577	2.811	-2.764	-4.646	-0.009

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 : -0.051 / 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	-0.047	-0.025	3.376	-3.002	-1.276	0.000	-0.906	-0.820	-0.001
4	X	279	VAL	0	0.010	0.007	5.542	0.961	0.961	0.000	0.000	0.000	0.000
5	X	280	LEU	0	-0.005	-0.008	8.394	0.351	0.351	0.000	0.000	0.000	0.000
6	X	281	ASP	-1	-0.868	-0.942	7.041	-1.936	-1.936	0.000	0.000	0.000	0.000
7	X	282	PHE	0	0.018	0.004	8.393	0.396	0.396	0.000	0.000	0.000	0.000
8	X	283	MET	0	-0.040	-0.022	10.059	0.217	0.217	0.000	0.000	0.000	0.000
9	X	284	PHE	0	-0.026	-0.008	13.071	0.113	0.113	0.000	0.000	0.000	0.000
10	X	285	ASN	0	-0.046	-0.027	9.628	0.160	0.160	0.000	0.000	0.000	0.000
11	X	286	PHE	0	-0.048	-0.012	12.629	0.111	0.111	0.000	0.000	0.000	0.000
12	X	287	TYR	0	-0.049	-0.022	13.825	0.069	0.069	0.000	0.000	0.000	0.000
13	X	288	HIS	0	0.004	0.023	15.334	-0.054	-0.054	0.000	0.000	0.000	0.000
14	X	289	GLN	0	-0.002	-0.013	19.684	0.033	0.033	0.000	0.000	0.000	0.000
15	X	290	THR	0	-0.005	-0.012	22.968	-0.017	-0.017	0.000	0.000	0.000	0.000
16	X	291	GLU	-1	-1.003	-0.984	25.793	-0.077	-0.077	0.000	0.000	0.000	0.000
17	X	292	GLU	-1	-0.855	-0.942	23.881	-0.193	-0.193	0.000	0.000	0.000	0.000
18	X	293	HIS	0	0.049	0.018	24.632	-0.020	-0.020	0.000	0.000	0.000	0.000
19	X	294	LYS	1	0.938	0.948	25.395	0.024	0.024	0.000	0.000	0.000	0.000
20	X	295	PHE	0	0.027	0.021	17.229	0.011	0.011	0.000	0.000	0.000	0.000
21	X	296	GLN	0	0.024	0.009	20.403	-0.001	-0.001	0.000	0.000	0.000	0.000
22	X	297	GLU	-1	-0.962	-0.970	21.227	-0.057	-0.057	0.000	0.000	0.000	0.000
23	X	298	GLN	0	-0.037	-0.027	20.179	0.001	0.001	0.000	0.000	0.000	0.000
24	X	299	VAL	0	0.039	0.027	15.530	0.014	0.014	0.000	0.000	0.000	0.000
25	X	300	SER	0	-0.040	-0.014	16.654	-0.010	-0.010	0.000	0.000	0.000	0.000
26	X	301	LYS	1	0.794	0.890	18.460	-0.053	-0.053	0.000	0.000	0.000	0.000
27	X	302	GLU	-1	-0.878	-0.931	14.707	0.117	0.117	0.000	0.000	0.000	0.000
28	X	303	LEU	0	0.011	-0.004	11.060	0.014	0.014	0.000	0.000	0.000	0.000
29	X	304	ILE	0	-0.029	0.020	14.473	0.006	0.006	0.000	0.000	0.000	0.000
30	X	305	GLY	0	-0.029	-0.016	16.348	0.044	0.044	0.000	0.000	0.000	0.000
31	X	306	LEU	0	-0.011	0.037	10.877	0.063	0.063	0.000	0.000	0.000	0.000
32	X	307	VAL	0	-0.034	-0.025	10.521	-0.078	-0.078	0.000	0.000	0.000	0.000
33	X	308	VAL	0	0.036	0.017	8.045	0.092	0.092	0.000	0.000	0.000	0.000
34	X	309	LEU	0	0.005	-0.002	5.624	0.179	0.179	0.000	0.000	0.000	0.000
35	X	310	THR	0	-0.019	-0.001	6.368	-0.665	-0.665	0.000	0.000	0.000	0.000
36	X	311	LYS	1	0.932	0.967	5.907	3.216	3.216	0.000	0.000	0.000	0.000
37	X	312	TYR	0	-0.014	-0.002	7.730	0.211	0.211	0.000	0.000	0.000	0.000
38	X	313	ASN	0	-0.011	-0.028	11.219	0.213	0.213	0.000	0.000	0.000	0.000
39	X	314	ASN	0	0.003	0.045	10.987	-0.104	-0.104	0.000	0.000	0.000	0.000
40	X	315	LYS	1	0.892	0.938	12.011	0.391	0.391	0.000	0.000	0.000	0.000
41	X	316	THR	0	0.016	0.007	9.781	-0.110	-0.110	0.000	0.000	0.000	0.000
42	X	317	TYR	0	0.011	0.000	11.703	0.051	0.051	0.000	0.000	0.000	0.000
43	X	318	ARG	1	0.948	0.989	12.589	0.019	0.019	0.000	0.000	0.000	0.000
44	X	319	VAL	0	0.003	0.015	12.601	-0.025	-0.025	0.000	0.000	0.000	0.000
45	X	320	ASP	-1	-0.904	-0.978	15.232	-0.109	-0.109	0.000	0.000	0.000	0.000
46	X	321	ASP	-1	-0.815	-0.909	18.243	-0.152	-0.152	0.000	0.000	0.000	0.000
47	X	322	ILE	0	-0.072	-0.042	16.223	-0.060	-0.060	0.000	0.000	0.000	0.000
48	X	323	ASP	-1	-0.827	-0.910	19.005	-0.218	-0.218	0.000	0.000	0.000	0.000
49	X	324	TRP	0	0.010	-0.024	18.371	-0.055	-0.055	0.000	0.000	0.000	0.000
50	X	325	ASP	-1	-0.916	-0.932	22.445	-0.186	-0.186	0.000	0.000	0.000	0.000
51	X	326	GLN	0	-0.119	-0.062	22.087	-0.016	-0.016	0.000	0.000	0.000	0.000
52	X	327	ASN	0	0.070	0.034	20.140	-0.031	-0.031	0.000	0.000	0.000	0.000
53	X	328	PRO	0	-0.004	-0.006	17.370	0.019	0.019	0.000	0.000	0.000	0.000
54	X	329	LYS	1	0.891	0.940	19.819	0.300	0.300	0.000	0.000	0.000	0.000
55	X	330	SER	0	0.013	0.022	22.871	0.031	0.031	0.000	0.000	0.000	0.000
56	X	331	THR	0	-0.050	-0.035	23.531	-0.021	-0.021	0.000	0.000	0.000	0.000
57	X	332	PHE	0	0.009	0.003	21.547	0.007	0.007	0.000	0.000	0.000	0.000
58	X	333	LYS	1	0.998	0.998	25.762	0.156	0.156	0.000	0.000	0.000	0.000
59	X	334	LYS	1	0.929	0.975	24.271	0.277	0.277	0.000	0.000	0.000	0.000
60	X	335	ALA	0	0.009	-0.006	26.667	0.016	0.016	0.000	0.000	0.000	0.000
61	X	336	ASP	-1	-0.886	-0.932	28.396	-0.191	-0.191	0.000	0.000	0.000	0.000
62	X	337	GLY	0	-0.037	-0.019	30.346	0.011	0.011	0.000	0.000	0.000	0.000
63	X	338	SER	0	-0.061	-0.039	29.980	0.000	0.000	0.000	0.000	0.000	0.000
64	X	339	GLU	-1	-0.934	-0.967	28.854	-0.192	-0.192	0.000	0.000	0.000	0.000
65	X	340	VAL	0	-0.025	-0.009	24.118	-0.001	-0.001	0.000	0.000	0.000	0.000
66	X	341	SER	0	0.030	0.029	24.213	-0.015	-0.015	0.000	0.000	0.000	0.000
67	X	342	PHE	0	0.044	0.016	18.651	-0.024	-0.024	0.000	0.000	0.000	0.000
68	X	343	LEU	0	0.036	0.010	19.451	-0.038	-0.038	0.000	0.000	0.000	0.000
69	X	344	GLU	-1	-0.981	-0.995	20.634	-0.302	-0.302	0.000	0.000	0.000	0.000
70	X	345	TYR	0	-0.036	-0.009	17.966	0.004	0.004	0.000	0.000	0.000	0.000
71	X	346	TYR	0	0.051	0.011	15.290	-0.001	-0.001	0.000	0.000	0.000	0.000
72	X	347	ARG	1	0.960	1.024	17.496	0.355	0.355	0.000	0.000	0.000	0.000
73	X	348	LYS	1	0.898	0.934	19.690	0.306	0.306	0.000	0.000	0.000	0.000
74	X	349	GLN	0	-0.069	-0.018	19.325	0.041	0.041	0.000	0.000	0.000	0.000
75	X	350	TYR	0	-0.007	-0.023	14.984	0.021	0.021	0.000	0.000	0.000	0.000
76	X	351	ASN	0	-0.030	0.006	15.847	-0.039	-0.039	0.000	0.000	0.000	0.000
77	X	352	GLN	0	-0.032	-0.037	11.494	-0.221	-0.221	0.000	0.000	0.000	0.000
78	X	353	GLU	-1	-0.900	-0.960	14.847	-0.491	-0.491	0.000	0.000	0.000	0.000
79	X	354	ILE	0	-0.047	-0.014	14.664	-0.092	-0.092	0.000	0.000	0.000	0.000
80	X	355	THR	0	-0.076	-0.053	14.216	0.136	0.136	0.000	0.000	0.000	0.000
81	X	356	ASP	-1	-0.854	-0.923	15.619	-0.476	-0.476	0.000	0.000	0.000	0.000
82	X	357	LEU	0	-0.009	-0.027	17.358	-0.013	-0.013	0.000	0.000	0.000	0.000
83	X	358	LYS	1	0.926	0.953	19.679	0.322	0.322	0.000	0.000	0.000	0.000
84	X	359	GLN	0	0.000	0.002	13.751	-0.047	-0.047	0.000	0.000	0.000	0.000
85	X	360	PRO	0	0.070	0.038	16.264	0.013	0.013	0.000	0.000	0.000	0.000
86	X	361	VAL	0	-0.047	-0.023	16.577	-0.092	-0.092	0.000	0.000	0.000	0.000
87	X	362	LEU	0	-0.002	0.001	11.572	0.054	0.054	0.000	0.000	0.000	0.000
88	X	363	VAL	0	0.011	0.005	16.180	-0.015	-0.015	0.000	0.000	0.000	0.000
89	X	364	SER	0	-0.018	0.000	16.235	0.024	0.024	0.000	0.000	0.000	0.000
90	X	365	GLN	0	0.011	-0.006	18.349	-0.001	-0.001	0.000	0.000	0.000	0.000
91	X	366	PRO	0	-0.012	0.008	21.290	0.017	0.017	0.000	0.000	0.000	0.000
92	X	367	LYS	1	0.948	0.970	22.818	0.099	0.099	0.000	0.000	0.000	0.000
93	X	378	GLY	0	-0.022	-0.028	26.099	0.005	0.005	0.000	0.000	0.000	0.000
94	X	379	PRO	0	-0.004	0.009	21.533	0.002	0.002	0.000	0.000	0.000	0.000
95	X	380	ALA	0	-0.035	-0.009	17.769	-0.011	-0.011	0.000	0.000	0.000	0.000
96	X	381	MET	0	-0.002	0.003	18.242	0.002	0.002	0.000	0.000	0.000	0.000
97	X	382	LEU	0	-0.034	-0.027	12.523	-0.051	-0.051	0.000	0.000	0.000	0.000
98	X	383	ILE	0	0.044	0.019	12.569	0.031	0.031	0.000	0.000	0.000	0.000
99	X	384	PRO	0	0.062	0.029	10.691	-0.235	-0.235	0.000	0.000	0.000	0.000
100	X	385	GLU	-1	-0.718	-0.851	8.998	-1.491	-1.491	0.000	0.000	0.000	0.000
101	X	386	LEU	0	-0.103	-0.051	8.833	-0.493	-0.493	0.000	0.000	0.000	0.000
102	X	387	CYS	0	-0.040	-0.029	7.273	0.230	0.230	0.000	0.000	0.000	0.000
103	X	388	TYR	0	0.003	-0.001	2.375	-3.261	-0.643	2.812	-1.814	-3.616	-0.008
104	X	389	LEU	0	0.071	0.039	3.480	1.530	1.736	0.000	-0.044	-0.163	0.000
105	X	390	THR	0	-0.062	-0.040	4.967	1.240	1.288	-0.001	0.000	-0.047	0.000
106	X	391	GLY	0	0.008	0.025	7.777	-0.263	-0.263	0.000	0.000	0.000	0.000
107	X	392	LEU	0	-0.023	-0.031	11.052	0.001	0.001	0.000	0.000	0.000	0.000
108	X	393	THR	0	-0.041	-0.038	13.694	-0.042	-0.042	0.000	0.000	0.000	0.000

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