FMO DATABASE

FMODB ID: YV712

Calculation Name: 4PEO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PEO

Chain ID: A

ChEMBL ID:

UniProt ID: Q2FXS9

Base Structure: X-ray

Registration Date: 2023-09-23

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	93
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-642240.319004
FMO2-HF: Nuclear repulsion	605802.579337
FMO2-HF: Total energy	-36437.739667
FMO2-MP2: Total energy	-36543.128799

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:1:MET)

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

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.
-11.877	-10.144	8.859	-5.201	-5.39	-0.056

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.109 / q_NPA : -0.058

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	3	THR	0	0.021	0.012	3.847	1.807	3.453	-0.017	-0.710	-0.919	0.000
4	A	4	VAL	0	-0.004	-0.013	6.733	-0.320	-0.320	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.856	-0.926	9.921	-0.241	-0.241	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.027	-0.021	13.151	-0.032	-0.032	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.005	-0.001	16.120	0.065	0.065	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.001	0.001	19.658	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.016	0.013	22.456	0.013	0.013	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.855	-0.938	25.934	-0.118	-0.118	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-1.015	-1.004	28.925	-0.125	-0.125	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.052	-0.026	26.333	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.890	0.953	25.928	0.152	0.152	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.020	0.009	19.738	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.013	-0.025	22.277	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.802	-0.870	18.866	-0.317	-0.317	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.006	0.003	14.300	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.014	-0.003	12.354	0.008	0.008	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.032	-0.007	7.892	-0.087	-0.087	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.811	-0.883	7.573	-0.938	-0.938	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.038	-0.023	3.303	-1.722	-0.785	0.052	-0.297	-0.691	-0.002
22	A	35	ALA	0	0.025	0.004	6.876	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	36	GLY	0	0.026	0.009	8.722	0.107	0.107	0.000	0.000	0.000	0.000
24	A	37	ALA	0	0.086	0.035	7.539	0.140	0.140	0.000	0.000	0.000	0.000
25	A	38	SER	0	0.028	0.009	8.014	0.057	0.057	0.000	0.000	0.000	0.000
26	A	39	ALA	0	-0.029	-0.003	10.027	0.165	0.165	0.000	0.000	0.000	0.000
27	A	40	VAL	0	0.018	0.015	12.910	0.106	0.106	0.000	0.000	0.000	0.000
28	A	41	LEU	0	0.054	0.021	11.211	0.112	0.112	0.000	0.000	0.000	0.000
29	A	42	PHE	0	-0.016	-0.015	10.872	0.082	0.082	0.000	0.000	0.000	0.000
30	A	43	GLY	0	-0.003	0.007	15.471	0.077	0.077	0.000	0.000	0.000	0.000
31	A	44	SER	0	0.012	-0.016	17.477	0.074	0.074	0.000	0.000	0.000	0.000
32	A	45	VAL	0	0.024	0.019	16.979	0.050	0.050	0.000	0.000	0.000	0.000
33	A	46	ASN	0	-0.030	-0.027	19.696	0.046	0.046	0.000	0.000	0.000	0.000
34	A	47	ALA	0	-0.021	0.004	21.703	0.036	0.036	0.000	0.000	0.000	0.000
35	A	48	ILE	0	0.021	0.012	21.521	0.028	0.028	0.000	0.000	0.000	0.000
36	A	49	ILE	0	-0.014	0.006	22.458	0.029	0.029	0.000	0.000	0.000	0.000
37	A	50	GLY	0	-0.060	-0.027	25.635	0.021	0.021	0.000	0.000	0.000	0.000
38	A	51	LEU	0	-0.069	-0.043	26.553	0.017	0.017	0.000	0.000	0.000	0.000
39	A	52	THR	0	0.032	0.019	27.693	0.011	0.011	0.000	0.000	0.000	0.000
40	A	53	SER	0	-0.042	-0.027	30.074	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	54	GLU	-1	-0.730	-0.858	26.142	-0.231	-0.231	0.000	0.000	0.000	0.000
42	A	55	ARG	1	0.788	0.880	26.443	0.195	0.195	0.000	0.000	0.000	0.000
43	A	56	PRO	0	0.023	0.017	22.081	0.009	0.009	0.000	0.000	0.000	0.000
44	A	57	ASP	-1	-0.905	-0.935	23.243	-0.234	-0.234	0.000	0.000	0.000	0.000
45	A	58	ILE	0	-0.070	-0.048	17.473	-0.037	-0.037	0.000	0.000	0.000	0.000
46	A	59	ASN	0	-0.026	0.003	17.562	0.069	0.069	0.000	0.000	0.000	0.000
47	A	60	TYR	0	-0.036	-0.026	12.074	-0.053	-0.053	0.000	0.000	0.000	0.000
48	A	61	ASP	-1	-0.871	-0.931	13.316	-0.351	-0.351	0.000	0.000	0.000	0.000
49	A	62	ASP	-1	-0.941	-0.987	10.846	-0.447	-0.447	0.000	0.000	0.000	0.000
50	A	63	ASN	0	-0.113	-0.064	10.248	-0.052	-0.052	0.000	0.000	0.000	0.000
51	A	64	GLY	0	0.000	0.000	9.075	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	65	GLY	0	-0.027	0.009	6.945	-0.318	-0.318	0.000	0.000	0.000	0.000
53	A	66	HIS	0	-0.023	-0.022	8.034	-0.245	-0.245	0.000	0.000	0.000	0.000
54	A	67	PHE	0	-0.018	-0.019	10.766	0.188	0.188	0.000	0.000	0.000	0.000
55	A	68	HIS	0	-0.035	-0.027	12.680	-0.070	-0.070	0.000	0.000	0.000	0.000
56	A	69	ILE	0	-0.015	-0.007	15.751	0.055	0.055	0.000	0.000	0.000	0.000
57	A	70	ARG	1	0.914	0.945	18.428	0.290	0.290	0.000	0.000	0.000	0.000
58	A	71	SER	0	-0.058	-0.050	21.757	0.006	0.006	0.000	0.000	0.000	0.000
59	A	72	VAL	0	-0.052	-0.020	24.642	0.013	0.013	0.000	0.000	0.000	0.000
60	A	73	ASP	-1	-0.911	-0.967	27.908	-0.147	-0.147	0.000	0.000	0.000	0.000
61	A	74	THR	0	-0.057	-0.046	26.718	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	75	ASN	0	-0.045	-0.027	28.889	0.002	0.002	0.000	0.000	0.000	0.000
63	A	76	ASN	0	0.041	0.046	29.564	0.003	0.003	0.000	0.000	0.000	0.000
64	A	77	ASP	-1	-0.894	-0.965	29.273	-0.164	-0.164	0.000	0.000	0.000	0.000
65	A	78	GLU	-1	-0.969	-0.977	29.040	-0.178	-0.178	0.000	0.000	0.000	0.000
66	A	79	ALA	0	0.025	0.005	25.929	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	80	GLN	0	0.001	0.005	24.727	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	81	LEU	0	0.006	0.012	24.268	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	82	ILE	0	-0.005	0.001	21.967	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	83	LEU	0	0.024	0.009	19.795	-0.040	-0.040	0.000	0.000	0.000	0.000
71	A	84	GLN	0	0.003	-0.005	19.452	-0.041	-0.041	0.000	0.000	0.000	0.000
72	A	85	THR	0	-0.030	-0.010	20.039	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	86	MET	0	-0.043	0.004	15.551	-0.033	-0.033	0.000	0.000	0.000	0.000
74	A	87	LEU	0	0.022	0.000	15.417	-0.069	-0.069	0.000	0.000	0.000	0.000
75	A	88	VAL	0	0.007	0.007	15.446	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	89	SER	0	-0.034	-0.017	16.001	0.010	0.010	0.000	0.000	0.000	0.000
77	A	90	LEU	0	-0.024	-0.013	10.520	-0.062	-0.062	0.000	0.000	0.000	0.000
78	A	91	GLN	0	0.043	0.024	11.319	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	92	THR	0	-0.048	-0.027	13.305	0.051	0.051	0.000	0.000	0.000	0.000
80	A	93	ILE	0	-0.029	-0.009	8.621	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	94	GLU	-1	-0.873	-0.953	8.362	-0.224	-0.224	0.000	0.000	0.000	0.000
82	A	95	GLU	-1	-0.967	-0.977	9.687	-0.067	-0.067	0.000	0.000	0.000	0.000
83	A	96	GLU	-1	-0.958	-0.962	11.999	-0.318	-0.318	0.000	0.000	0.000	0.000
84	A	97	TYR	0	-0.160	-0.098	7.237	0.026	0.026	0.000	0.000	0.000	0.000
85	A	98	ASN	0	0.057	0.047	6.608	-0.066	-0.066	0.000	0.000	0.000	0.000
86	A	99	GLU	-1	-0.905	-0.959	5.587	0.910	0.910	0.000	0.000	0.000	0.000
87	A	100	ASN	0	-0.099	-0.061	2.619	-1.419	-0.749	0.410	-0.265	-0.816	0.000
88	A	101	ILE	0	0.032	0.027	1.946	-7.725	-9.441	8.415	-3.901	-2.798	-0.054
89	A	102	ARG	1	0.823	0.915	4.402	-0.353	-0.157	-0.001	-0.028	-0.166	0.000
90	A	103	LEU	0	-0.001	0.007	6.890	-0.366	-0.366	0.000	0.000	0.000	0.000
91	A	104	ASN	0	-0.079	-0.032	9.710	0.235	0.235	0.000	0.000	0.000	0.000
92	A	105	TYR	0	-0.014	-0.007	12.913	-0.073	-0.073	0.000	0.000	0.000	0.000
93	A	106	LYS	1	0.902	0.954	14.238	0.292	0.292	0.000	0.000	0.000	0.000

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