FMO DATABASE

FMODB ID: YY282

Calculation Name: 2R4Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R4Q

Chain ID: A

ChEMBL ID:

UniProt ID: P71012

Base Structure: X-ray

Registration Date: 2023-06-21

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	104
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-770111.431602
FMO2-HF: Nuclear repulsion	730547.384307
FMO2-HF: Total energy	-39564.047295
FMO2-MP2: Total energy	-39678.942563

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:170:ALA)

Summations of interaction energy for fragment #1(A:170:ALA)

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.
-2.138	2.744	1.492	-2.828	-3.545	-0.012

Interaction energy analysis for fragmet #1(A:170:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : 0.004

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	172	ILE	0	0.029	0.017	3.774	-0.288	1.374	-0.030	-0.863	-0.769	0.003
4	A	173	LEU	0	-0.009	-0.005	6.267	0.167	0.167	0.000	0.000	0.000	0.000
5	A	174	ALA	0	0.003	0.007	8.999	-0.053	-0.053	0.000	0.000	0.000	0.000
6	A	175	VAL	0	-0.009	-0.002	12.775	0.053	0.053	0.000	0.000	0.000	0.000
7	A	176	THR	0	-0.019	-0.016	15.848	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	177	ALA	0	0.048	0.009	19.197	0.017	0.017	0.000	0.000	0.000	0.000
9	A	178	CYS	0	-0.032	0.050	22.540	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	179	PRO	0	0.060	0.019	26.209	0.007	0.007	0.000	0.000	0.000	0.000
11	A	180	THR	0	0.033	0.020	29.521	0.004	0.004	0.000	0.000	0.000	0.000
12	A	181	GLY	0	0.012	-0.008	26.863	0.004	0.004	0.000	0.000	0.000	0.000
13	A	182	ILE	0	0.027	0.000	27.457	0.006	0.006	0.000	0.000	0.000	0.000
14	A	183	ALA	0	0.050	0.007	29.041	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	184	HIS	0	0.033	0.002	25.944	0.002	0.002	0.000	0.000	0.000	0.000
16	A	185	THR	0	0.016	-0.027	21.739	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	186	PHE	0	0.004	-0.009	21.643	0.000	0.000	0.000	0.000	0.000	0.000
18	A	187	MET	0	0.064	0.058	22.422	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	188	ALA	0	0.027	0.016	20.389	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	189	ALA	0	-0.035	-0.021	17.938	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	190	ASP	-1	-0.908	-0.949	18.109	0.003	0.003	0.000	0.000	0.000	0.000
22	A	191	ALA	0	0.014	0.018	19.868	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	192	LEU	0	-0.027	-0.025	14.813	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	193	LYS	1	0.930	0.963	15.049	-0.104	-0.104	0.000	0.000	0.000	0.000
25	A	194	GLU	-1	-0.942	-0.969	16.270	-0.063	-0.063	0.000	0.000	0.000	0.000
26	A	195	LYS	1	0.832	0.903	16.838	0.118	0.118	0.000	0.000	0.000	0.000
27	A	196	ALA	0	0.019	0.006	12.336	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	197	LYS	1	0.946	0.972	14.073	0.046	0.046	0.000	0.000	0.000	0.000
29	A	198	GLU	-1	-0.882	-0.913	15.702	-0.136	-0.136	0.000	0.000	0.000	0.000
30	A	199	LEU	0	-0.043	-0.027	14.249	0.001	0.001	0.000	0.000	0.000	0.000
31	A	200	GLY	0	-0.023	0.014	13.548	-0.039	-0.039	0.000	0.000	0.000	0.000
32	A	201	VAL	0	-0.041	-0.023	8.967	-0.119	-0.119	0.000	0.000	0.000	0.000
33	A	202	GLU	-1	-0.937	-0.970	5.697	0.096	0.096	0.000	0.000	0.000	0.000
34	A	203	ILE	0	-0.027	-0.019	8.177	-0.147	-0.147	0.000	0.000	0.000	0.000
35	A	204	LYS	1	0.770	0.896	9.093	-0.437	-0.437	0.000	0.000	0.000	0.000
36	A	205	VAL	0	0.000	-0.010	10.518	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	206	GLU	-1	-0.781	-0.849	13.653	0.213	0.213	0.000	0.000	0.000	0.000
38	A	207	THR	0	-0.011	-0.002	15.489	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	208	ASN	0	-0.079	-0.060	18.924	0.008	0.008	0.000	0.000	0.000	0.000
40	A	209	GLY	0	0.055	0.013	21.853	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	210	SER	0	-0.052	-0.018	25.122	0.007	0.007	0.000	0.000	0.000	0.000
42	A	211	SER	0	-0.003	-0.003	26.935	0.001	0.001	0.000	0.000	0.000	0.000
43	A	212	GLY	0	-0.007	0.004	25.284	0.006	0.006	0.000	0.000	0.000	0.000
44	A	213	ILE	0	-0.037	-0.016	18.990	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	214	LYS	1	0.933	0.968	19.699	-0.104	-0.104	0.000	0.000	0.000	0.000
46	A	215	HIS	0	0.026	0.002	14.705	0.020	0.020	0.000	0.000	0.000	0.000
47	A	216	LYS	1	0.958	0.982	14.482	-0.199	-0.199	0.000	0.000	0.000	0.000
48	A	217	LEU	0	0.000	0.006	10.093	0.060	0.060	0.000	0.000	0.000	0.000
49	A	218	THR	0	-0.012	-0.011	9.631	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	219	ALA	0	0.035	0.004	10.182	0.031	0.031	0.000	0.000	0.000	0.000
51	A	220	GLN	0	0.048	0.027	6.922	-0.264	-0.264	0.000	0.000	0.000	0.000
52	A	221	GLU	-1	-0.801	-0.894	5.661	1.057	1.057	0.000	0.000	0.000	0.000
53	A	222	ILE	0	-0.025	-0.025	5.617	-0.075	-0.075	0.000	0.000	0.000	0.000
54	A	223	GLU	-1	-0.956	-0.976	7.626	0.269	0.269	0.000	0.000	0.000	0.000
55	A	224	ASP	-1	-0.848	-0.923	2.555	1.373	1.913	0.395	-0.429	-0.505	-0.004
56	A	225	ALA	0	-0.097	-0.030	2.905	-2.317	-0.241	0.562	-1.265	-1.373	-0.012
57	A	226	PRO	0	0.020	0.024	2.410	-0.621	-0.049	0.566	-0.267	-0.872	0.001
58	A	227	ALA	0	0.015	0.001	4.951	0.061	0.093	-0.001	-0.004	-0.026	0.000
59	A	228	ILE	0	-0.031	-0.004	7.727	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	229	ILE	0	0.004	0.004	10.411	0.000	0.000	0.000	0.000	0.000	0.000
61	A	230	VAL	0	-0.006	-0.008	13.353	0.032	0.032	0.000	0.000	0.000	0.000
62	A	231	ALA	0	0.001	0.008	16.521	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	232	ALA	0	-0.032	-0.034	19.268	0.013	0.013	0.000	0.000	0.000	0.000
64	A	233	ASP	-1	-0.845	-0.923	22.200	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	234	LYS	1	0.866	0.935	24.577	-0.053	-0.053	0.000	0.000	0.000	0.000
66	A	235	GLN	0	0.039	0.021	24.201	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	236	VAL	0	-0.001	0.002	18.265	0.006	0.006	0.000	0.000	0.000	0.000
68	A	237	GLU	-1	-0.912	-0.960	19.561	0.080	0.080	0.000	0.000	0.000	0.000
69	A	238	MET	0	0.010	0.014	17.816	0.015	0.015	0.000	0.000	0.000	0.000
70	A	239	GLU	-1	-0.839	-0.923	17.840	0.057	0.057	0.000	0.000	0.000	0.000
71	A	240	ARG	1	0.767	0.862	14.777	-0.171	-0.171	0.000	0.000	0.000	0.000
72	A	241	PHE	0	-0.008	-0.016	12.147	0.026	0.026	0.000	0.000	0.000	0.000
73	A	242	LYS	1	0.990	1.003	14.469	-0.059	-0.059	0.000	0.000	0.000	0.000
74	A	243	GLY	0	-0.020	-0.014	14.853	0.018	0.018	0.000	0.000	0.000	0.000
75	A	244	LYS	1	0.821	0.910	6.573	-0.117	-0.117	0.000	0.000	0.000	0.000
76	A	245	ARG	1	0.915	0.961	10.348	0.172	0.172	0.000	0.000	0.000	0.000
77	A	246	VAL	0	0.021	0.006	11.085	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	247	LEU	0	0.018	0.016	13.610	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	248	GLN	0	-0.020	-0.009	15.312	0.005	0.005	0.000	0.000	0.000	0.000
80	A	249	VAL	0	-0.033	-0.016	18.386	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	250	PRO	0	0.058	0.023	20.754	0.008	0.008	0.000	0.000	0.000	0.000
82	A	251	VAL	0	0.004	0.003	21.968	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	252	THR	0	-0.002	-0.018	22.737	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	253	ALA	0	-0.031	-0.007	21.057	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	254	GLY	0	0.043	0.012	19.218	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	255	ILE	0	-0.014	-0.005	20.165	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	256	ARG	1	0.909	0.943	23.218	0.034	0.034	0.000	0.000	0.000	0.000
88	A	257	ARG	1	0.875	0.940	20.578	0.087	0.087	0.000	0.000	0.000	0.000
89	A	258	PRO	0	0.050	0.033	17.938	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	259	GLN	0	0.009	-0.008	16.386	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	260	GLU	-1	-0.809	-0.899	16.143	-0.138	-0.138	0.000	0.000	0.000	0.000
92	A	261	LEU	0	-0.049	-0.032	15.388	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	262	ILE	0	0.013	0.008	11.133	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	263	GLU	-1	-0.858	-0.932	11.308	-0.322	-0.322	0.000	0.000	0.000	0.000
95	A	264	LYS	1	0.841	0.922	12.777	0.132	0.132	0.000	0.000	0.000	0.000
96	A	265	ALA	0	-0.019	-0.007	9.272	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	266	MET	0	-0.021	-0.016	6.860	-0.117	-0.117	0.000	0.000	0.000	0.000
98	A	267	ASN	0	-0.013	0.000	8.578	-0.063	-0.063	0.000	0.000	0.000	0.000
99	A	268	GLN	0	-0.086	-0.044	7.530	0.031	0.031	0.000	0.000	0.000	0.000
100	A	269	ASP	-1	-0.870	-0.908	10.639	-0.126	-0.126	0.000	0.000	0.000	0.000
101	A	270	ALA	0	-0.024	-0.038	12.751	0.018	0.018	0.000	0.000	0.000	0.000
102	A	271	PRO	0	-0.011	0.011	14.217	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	272	ILE	0	-0.007	-0.006	13.834	0.002	0.002	0.000	0.000	0.000	0.000
104	A	273	TYR	0	-0.029	-0.012	15.262	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:170:ALA)