FMO DATABASE

FMODB ID: VQZN1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-642558.268834
FMO2-HF: Nuclear repulsion	606120.141739
FMO2-HF: Total energy	-36438.127095
FMO2-MP2: Total energy	-36543.51446

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.
-11.951	-10.252	8.879	-5.213	-5.364	-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 : -0.115 / q_NPA : -0.064

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	0.001	0.008	3.847	1.861	3.492	-0.018	-0.701	-0.912	0.000
4	A	4	VAL	0	0.008	-0.015	6.733	-0.307	-0.307	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.776	-0.860	9.923	-0.194	-0.194	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.013	-0.011	13.153	-0.033	-0.033	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.005	0.003	16.122	0.051	0.051	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.004	0.001	19.660	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.015	-0.020	22.458	0.011	0.011	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.881	-0.945	25.936	-0.121	-0.121	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.973	-0.975	28.927	-0.128	-0.128	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.056	-0.025	26.337	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.876	0.953	25.930	0.155	0.155	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.013	0.009	19.692	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.004	-0.021	22.269	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.795	-0.853	18.902	-0.311	-0.311	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.012	0.008	14.359	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.014	0.000	12.346	0.008	0.008	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.031	-0.005	8.038	-0.076	-0.076	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.832	-0.894	7.607	-0.920	-0.920	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.030	-0.019	3.303	-1.792	-0.931	0.050	-0.271	-0.640	-0.002
22	A	35	ALA	0	0.020	-0.002	6.825	0.003	0.003	0.000	0.000	0.000	0.000
23	A	36	GLY	0	0.028	0.013	8.745	0.109	0.109	0.000	0.000	0.000	0.000
24	A	37	ALA	0	0.081	0.035	7.581	0.143	0.143	0.000	0.000	0.000	0.000
25	A	38	SER	0	0.035	0.009	7.688	0.036	0.036	0.000	0.000	0.000	0.000
26	A	39	ALA	0	-0.028	-0.001	10.064	0.170	0.170	0.000	0.000	0.000	0.000
27	A	40	VAL	0	0.016	0.018	12.978	0.108	0.108	0.000	0.000	0.000	0.000
28	A	41	LEU	0	0.050	0.023	11.073	0.110	0.110	0.000	0.000	0.000	0.000
29	A	42	PHE	0	-0.013	-0.015	10.871	0.083	0.083	0.000	0.000	0.000	0.000
30	A	43	GLY	0	-0.006	0.006	15.541	0.077	0.077	0.000	0.000	0.000	0.000
31	A	44	SER	0	0.015	-0.014	17.524	0.074	0.074	0.000	0.000	0.000	0.000
32	A	45	VAL	0	0.027	0.019	17.605	0.049	0.049	0.000	0.000	0.000	0.000
33	A	46	ASN	0	-0.040	-0.028	19.284	0.053	0.053	0.000	0.000	0.000	0.000
34	A	47	ALA	0	-0.013	0.005	21.763	0.036	0.036	0.000	0.000	0.000	0.000
35	A	48	ILE	0	0.026	0.013	21.589	0.028	0.028	0.000	0.000	0.000	0.000
36	A	49	ILE	0	-0.007	0.006	22.660	0.028	0.028	0.000	0.000	0.000	0.000
37	A	50	GLY	0	-0.060	-0.030	25.714	0.021	0.021	0.000	0.000	0.000	0.000
38	A	51	LEU	0	-0.070	-0.043	26.709	0.017	0.017	0.000	0.000	0.000	0.000
39	A	52	THR	0	0.027	0.015	27.838	0.011	0.011	0.000	0.000	0.000	0.000
40	A	53	SER	0	-0.031	-0.012	30.157	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	54	GLU	-1	-0.748	-0.870	26.225	-0.224	-0.224	0.000	0.000	0.000	0.000
42	A	55	ARG	1	0.769	0.870	26.558	0.194	0.194	0.000	0.000	0.000	0.000
43	A	56	PRO	0	0.015	0.008	22.206	0.008	0.008	0.000	0.000	0.000	0.000
44	A	57	ASP	-1	-0.897	-0.928	23.141	-0.232	-0.232	0.000	0.000	0.000	0.000
45	A	58	ILE	0	-0.075	-0.049	17.692	-0.036	-0.036	0.000	0.000	0.000	0.000
46	A	59	ASN	0	-0.044	-0.013	17.655	0.070	0.070	0.000	0.000	0.000	0.000
47	A	60	TYR	0	-0.024	-0.015	12.561	-0.060	-0.060	0.000	0.000	0.000	0.000
48	A	61	ASP	-1	-0.885	-0.940	13.497	-0.341	-0.341	0.000	0.000	0.000	0.000
49	A	62	ASP	-1	-0.931	-0.979	11.201	-0.396	-0.396	0.000	0.000	0.000	0.000
50	A	63	ASN	0	-0.114	-0.069	10.404	-0.050	-0.050	0.000	0.000	0.000	0.000
51	A	64	GLY	0	-0.002	0.001	9.209	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	65	GLY	0	-0.033	0.008	7.122	-0.309	-0.309	0.000	0.000	0.000	0.000
53	A	66	HIS	0	-0.011	-0.021	8.201	-0.239	-0.239	0.000	0.000	0.000	0.000
54	A	67	PHE	0	-0.014	-0.021	10.932	0.189	0.189	0.000	0.000	0.000	0.000
55	A	68	HIS	0	-0.013	-0.009	12.832	-0.065	-0.065	0.000	0.000	0.000	0.000
56	A	69	ILE	0	-0.020	-0.009	15.881	0.057	0.057	0.000	0.000	0.000	0.000
57	A	70	ARG	1	0.892	0.922	18.557	0.279	0.279	0.000	0.000	0.000	0.000
58	A	71	SER	0	-0.062	-0.053	21.829	0.006	0.006	0.000	0.000	0.000	0.000
59	A	72	VAL	0	-0.050	-0.017	24.761	0.013	0.013	0.000	0.000	0.000	0.000
60	A	73	ASP	-1	-0.869	-0.945	28.036	-0.147	-0.147	0.000	0.000	0.000	0.000
61	A	74	THR	0	-0.016	-0.026	26.633	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	75	ASN	0	-0.066	-0.037	28.891	0.003	0.003	0.000	0.000	0.000	0.000
63	A	76	ASN	0	0.004	0.021	29.524	0.002	0.002	0.000	0.000	0.000	0.000
64	A	77	ASP	-1	-0.867	-0.962	29.275	-0.168	-0.168	0.000	0.000	0.000	0.000
65	A	78	GLU	-1	-0.973	-0.976	29.042	-0.174	-0.174	0.000	0.000	0.000	0.000
66	A	79	ALA	0	0.037	0.012	26.025	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	80	GLN	0	-0.001	0.005	24.749	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	81	LEU	0	0.012	0.015	24.269	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	82	ILE	0	-0.006	0.009	21.998	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	83	LEU	0	0.018	0.009	19.897	-0.040	-0.040	0.000	0.000	0.000	0.000
71	A	84	GLN	0	0.018	0.000	19.453	-0.045	-0.045	0.000	0.000	0.000	0.000
72	A	85	THR	0	-0.033	-0.021	20.040	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	86	MET	0	-0.034	0.011	15.720	-0.042	-0.042	0.000	0.000	0.000	0.000
74	A	87	LEU	0	0.009	-0.001	15.437	-0.071	-0.071	0.000	0.000	0.000	0.000
75	A	88	VAL	0	0.021	0.014	15.448	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	89	SER	0	-0.043	-0.027	16.063	0.009	0.009	0.000	0.000	0.000	0.000
77	A	90	LEU	0	-0.022	-0.012	10.417	-0.068	-0.068	0.000	0.000	0.000	0.000
78	A	91	GLN	0	0.041	0.016	11.320	-0.045	-0.045	0.000	0.000	0.000	0.000
79	A	92	THR	0	-0.053	-0.028	13.306	0.051	0.051	0.000	0.000	0.000	0.000
80	A	93	ILE	0	-0.023	-0.009	8.668	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	94	GLU	-1	-0.845	-0.939	8.658	-0.236	-0.236	0.000	0.000	0.000	0.000
82	A	95	GLU	-1	-0.967	-0.982	9.687	-0.071	-0.071	0.000	0.000	0.000	0.000
83	A	96	GLU	-1	-0.954	-0.950	11.949	-0.335	-0.335	0.000	0.000	0.000	0.000
84	A	97	TYR	0	-0.167	-0.109	7.329	0.023	0.023	0.000	0.000	0.000	0.000
85	A	98	ASN	0	0.042	0.043	6.608	-0.065	-0.065	0.000	0.000	0.000	0.000
86	A	99	GLU	-1	-0.901	-0.954	5.580	0.900	0.900	0.000	0.000	0.000	0.000
87	A	100	ASN	0	-0.091	-0.058	2.628	-1.513	-0.840	0.412	-0.262	-0.822	0.000
88	A	101	ILE	0	0.018	0.022	1.947	-7.832	-9.497	8.436	-3.950	-2.822	-0.054
89	A	102	ARG	1	0.828	0.920	4.403	-0.330	-0.131	-0.001	-0.029	-0.168	0.000
90	A	103	LEU	0	-0.004	0.006	6.892	-0.362	-0.362	0.000	0.000	0.000	0.000
91	A	104	ASN	0	-0.086	-0.047	9.685	0.247	0.247	0.000	0.000	0.000	0.000
92	A	105	TYR	0	-0.019	-0.009	12.916	-0.068	-0.068	0.000	0.000	0.000	0.000
93	A	106	LYS	1	0.800	0.882	13.211	0.324	0.324	0.000	0.000	0.000	0.000

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