FMO DATABASE

FMODB ID: 85VNY

Calculation Name: 2AUG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AUG

Chain ID: A

ChEMBL ID:

UniProt ID: Q14449

Base Structure: X-ray

Registration Date: 2023-09-19

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	105
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-877704.49918
FMO2-HF: Nuclear repulsion	834575.865255
FMO2-HF: Total energy	-43128.633925
FMO2-MP2: Total energy	-43254.700154

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:433:ILE)

Summations of interaction energy for fragment #1(A:433:ILE)

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.
-18.371	-12.978	1.904	-2.276	-5.021	0.004

Interaction energy analysis for fragmet #1(A:433:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.080 / q_NPA : 0.034

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	435	ARG	1	0.905	0.960	3.435	-10.611	-7.807	0.032	-1.269	-1.567	0.006
4	A	436	SER	0	0.034	0.008	3.450	-1.773	-0.943	0.005	-0.341	-0.495	0.001
5	A	437	GLN	0	0.023	0.026	4.597	-0.492	-0.236	-0.001	-0.013	-0.241	0.000
6	A	438	PRO	0	0.012	0.015	7.451	0.308	0.308	0.000	0.000	0.000	0.000
7	A	439	TRP	0	0.080	0.030	5.890	0.247	0.247	0.000	0.000	0.000	0.000
8	A	440	PHE	0	-0.035	-0.017	8.192	0.266	0.266	0.000	0.000	0.000	0.000
9	A	441	HIS	0	-0.034	-0.040	10.306	0.107	0.107	0.000	0.000	0.000	0.000
10	A	442	HIS	0	-0.025	-0.027	7.236	-0.429	-0.429	0.000	0.000	0.000	0.000
11	A	443	LYS	1	0.852	0.930	11.889	-0.947	-0.947	0.000	0.000	0.000	0.000
12	A	444	ILE	0	0.024	0.042	14.340	-0.125	-0.125	0.000	0.000	0.000	0.000
13	A	445	SER	0	0.017	-0.001	17.198	0.000	0.000	0.000	0.000	0.000	0.000
14	A	446	ARG	1	0.884	0.904	20.083	-0.253	-0.253	0.000	0.000	0.000	0.000
15	A	447	ASP	-1	-0.834	-0.901	21.444	0.251	0.251	0.000	0.000	0.000	0.000
16	A	448	GLU	-1	-0.772	-0.838	20.349	0.336	0.336	0.000	0.000	0.000	0.000
17	A	449	ALA	0	0.022	0.000	18.724	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	450	GLN	0	0.005	0.005	20.512	-0.034	-0.034	0.000	0.000	0.000	0.000
19	A	451	ARG	1	0.819	0.878	23.050	-0.315	-0.315	0.000	0.000	0.000	0.000
20	A	452	LEU	0	0.013	0.006	19.109	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	453	ILE	0	0.042	0.014	19.432	-0.028	-0.028	0.000	0.000	0.000	0.000
22	A	454	ILE	0	-0.029	-0.022	23.090	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	455	GLN	0	-0.022	-0.009	26.089	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	456	GLN	0	-0.041	-0.008	22.418	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	457	GLY	0	0.007	0.004	25.888	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	458	LEU	0	-0.069	-0.035	26.277	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	459	VAL	0	0.024	0.020	25.367	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	460	ASP	-1	-0.799	-0.897	24.428	0.040	0.040	0.000	0.000	0.000	0.000
29	A	461	GLY	0	0.047	0.025	20.885	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	462	VAL	0	0.008	0.026	19.703	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	463	PHE	0	-0.035	-0.026	12.469	0.012	0.012	0.000	0.000	0.000	0.000
32	A	464	LEU	0	0.030	0.035	14.162	0.005	0.005	0.000	0.000	0.000	0.000
33	A	465	VAL	0	0.024	0.009	9.810	-0.043	-0.043	0.000	0.000	0.000	0.000
34	A	466	ARG	1	0.866	0.951	11.783	-0.398	-0.398	0.000	0.000	0.000	0.000
35	A	467	ASP	-1	-0.778	-0.910	9.472	2.046	2.046	0.000	0.000	0.000	0.000
36	A	468	SER	0	-0.014	0.019	11.870	-0.178	-0.178	0.000	0.000	0.000	0.000
37	A	469	GLN	0	0.024	-0.012	14.942	0.057	0.057	0.000	0.000	0.000	0.000
38	A	470	SER	0	0.029	0.032	18.200	0.012	0.012	0.000	0.000	0.000	0.000
39	A	471	ASN	0	0.000	-0.016	16.566	0.160	0.160	0.000	0.000	0.000	0.000
40	A	472	PRO	0	0.132	0.053	16.419	-0.038	-0.038	0.000	0.000	0.000	0.000
41	A	473	LYS	1	0.749	0.893	10.698	-0.868	-0.868	0.000	0.000	0.000	0.000
42	A	474	THR	0	0.071	0.061	12.269	-0.041	-0.041	0.000	0.000	0.000	0.000
43	A	475	PHE	0	0.006	-0.013	7.112	0.218	0.218	0.000	0.000	0.000	0.000
44	A	476	VAL	0	-0.031	-0.008	12.110	-0.148	-0.148	0.000	0.000	0.000	0.000
45	A	477	LEU	0	0.045	0.043	13.703	0.080	0.080	0.000	0.000	0.000	0.000
46	A	478	SER	0	-0.018	-0.026	14.824	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	479	MET	0	0.025	0.008	17.619	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	480	SER	0	0.008	0.003	19.904	0.010	0.010	0.000	0.000	0.000	0.000
49	A	481	HIS	0	-0.062	-0.059	23.411	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	482	GLY	0	-0.006	0.013	25.927	0.007	0.007	0.000	0.000	0.000	0.000
51	A	483	GLN	0	-0.030	-0.018	29.270	0.006	0.006	0.000	0.000	0.000	0.000
52	A	484	LYS	1	0.948	0.979	28.409	-0.065	-0.065	0.000	0.000	0.000	0.000
53	A	485	ILE	0	0.030	0.013	23.052	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	486	LYS	1	0.892	0.949	21.941	-0.098	-0.098	0.000	0.000	0.000	0.000
55	A	487	HIS	0	0.008	0.001	19.498	0.050	0.050	0.000	0.000	0.000	0.000
56	A	488	PHE	0	0.021	0.004	17.176	-0.030	-0.030	0.000	0.000	0.000	0.000
57	A	489	GLN	0	-0.006	-0.012	16.205	0.025	0.025	0.000	0.000	0.000	0.000
58	A	490	ILE	0	-0.014	0.000	10.322	-0.043	-0.043	0.000	0.000	0.000	0.000
59	A	491	ILE	0	-0.007	-0.025	13.196	0.136	0.136	0.000	0.000	0.000	0.000
60	A	492	PRO	0	-0.007	-0.003	11.738	-0.041	-0.041	0.000	0.000	0.000	0.000
61	A	493	VAL	0	-0.006	-0.012	13.165	0.025	0.025	0.000	0.000	0.000	0.000
62	A	494	GLU	-1	-0.867	-0.955	14.811	-0.129	-0.129	0.000	0.000	0.000	0.000
63	A	495	ASP	-1	-0.867	-0.924	17.129	-0.162	-0.162	0.000	0.000	0.000	0.000
64	A	496	ASP	-1	-0.928	-0.955	17.911	-0.227	-0.227	0.000	0.000	0.000	0.000
65	A	497	GLY	0	-0.001	0.018	18.723	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	498	GLU	-1	-0.986	-0.982	13.717	-0.556	-0.556	0.000	0.000	0.000	0.000
67	A	499	MET	0	-0.073	-0.034	11.700	0.081	0.081	0.000	0.000	0.000	0.000
68	A	500	PHE	0	-0.013	0.000	10.870	-0.128	-0.128	0.000	0.000	0.000	0.000
69	A	501	HIS	0	-0.052	-0.030	6.596	0.340	0.340	0.000	0.000	0.000	0.000
70	A	502	THR	0	0.050	0.020	10.883	-0.072	-0.072	0.000	0.000	0.000	0.000
71	A	503	LEU	0	-0.027	-0.024	13.992	0.094	0.094	0.000	0.000	0.000	0.000
72	A	504	ASP	-1	-0.851	-0.909	16.356	-0.099	-0.099	0.000	0.000	0.000	0.000
73	A	505	ASP	-1	-0.912	-0.951	19.024	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	506	GLY	0	0.024	0.019	17.229	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	507	HIS	0	-0.074	-0.030	18.295	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	508	THR	0	-0.070	-0.055	15.501	-0.032	-0.032	0.000	0.000	0.000	0.000
77	A	509	ARG	1	0.772	0.868	13.963	0.253	0.253	0.000	0.000	0.000	0.000
78	A	510	PHE	0	0.019	0.001	9.261	-0.031	-0.031	0.000	0.000	0.000	0.000
79	A	511	THR	0	0.085	0.024	6.276	0.233	0.233	0.000	0.000	0.000	0.000
80	A	512	ASP	-1	-0.876	-0.923	3.355	-3.334	-2.806	0.061	-0.113	-0.476	0.000
81	A	513	LEU	0	0.001	-0.024	4.648	0.022	0.169	-0.001	-0.010	-0.135	0.000
82	A	514	ILE	0	-0.033	-0.014	2.408	-0.815	-0.068	1.809	-0.528	-2.028	-0.003
83	A	515	GLN	0	0.057	0.046	5.371	0.416	0.497	-0.001	-0.002	-0.079	0.000
84	A	516	LEU	0	-0.027	0.008	7.749	0.226	0.226	0.000	0.000	0.000	0.000
85	A	517	VAL	0	-0.016	-0.022	8.513	0.104	0.104	0.000	0.000	0.000	0.000
86	A	518	GLU	-1	-0.926	-0.970	8.616	-1.085	-1.085	0.000	0.000	0.000	0.000
87	A	519	PHE	0	0.030	0.021	11.229	0.080	0.080	0.000	0.000	0.000	0.000
88	A	520	TYR	0	0.023	-0.012	12.999	0.054	0.054	0.000	0.000	0.000	0.000
89	A	521	GLN	0	-0.085	-0.049	12.830	0.041	0.041	0.000	0.000	0.000	0.000
90	A	522	LEU	0	-0.011	0.009	15.530	0.035	0.035	0.000	0.000	0.000	0.000
91	A	523	ASN	0	-0.049	-0.026	16.593	0.046	0.046	0.000	0.000	0.000	0.000
92	A	524	LYS	1	0.850	0.929	18.162	0.053	0.053	0.000	0.000	0.000	0.000
93	A	525	GLY	0	0.080	0.045	19.567	0.014	0.014	0.000	0.000	0.000	0.000
94	A	526	VAL	0	0.036	0.012	19.593	0.011	0.011	0.000	0.000	0.000	0.000
95	A	527	LEU	0	-0.010	0.027	16.515	0.025	0.025	0.000	0.000	0.000	0.000
96	A	528	PRO	0	-0.010	-0.012	21.189	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	529	CYS	0	-0.085	-0.057	21.695	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	530	LYS	1	0.904	0.953	19.306	0.165	0.165	0.000	0.000	0.000	0.000
99	A	531	LEU	0	0.009	0.011	14.008	0.032	0.032	0.000	0.000	0.000	0.000
100	A	532	LYS	1	0.812	0.905	17.324	-0.027	-0.027	0.000	0.000	0.000	0.000
101	A	533	HIS	0	0.044	0.013	18.397	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	534	TYR	0	0.030	0.017	13.779	0.047	0.047	0.000	0.000	0.000	0.000
103	A	535	CYS	0	-0.038	-0.017	16.489	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	536	ALA	0	0.031	0.020	16.357	0.044	0.044	0.000	0.000	0.000	0.000
105	A	537	ARG	1	0.847	0.932	8.548	-1.191	-1.191	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:433:ILE)