FMO DATABASE

FMODB ID: G5V41

Calculation Name: 3CE7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CE7

Chain ID: A

ChEMBL ID:

UniProt ID: D0VWT5

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	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	90
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-641353.519498
FMO2-HF: Nuclear repulsion	605256.748643
FMO2-HF: Total energy	-36096.770855
FMO2-MP2: Total energy	-36201.54805

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:12:VAL)

Summations of interaction energy for fragment #1(A:12:VAL)

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.
-11.503	-4.632	4.298	-3.378	-7.79	-0.01

Interaction energy analysis for fragmet #1(A:12:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.008

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	14	ASP	-1	-0.775	-0.875	3.173	-4.710	-2.028	0.116	-1.123	-1.675	0.002
4	A	15	THR	0	0.043	0.013	3.904	0.852	1.040	0.001	0.000	-0.189	0.000
5	A	16	ASP	-1	-0.869	-0.916	4.823	0.385	0.385	0.000	0.000	0.000	0.000
6	A	17	ILE	0	0.039	0.026	5.575	-0.146	-0.146	0.000	0.000	0.000	0.000
7	A	18	ASN	0	-0.069	-0.029	7.342	0.128	0.128	0.000	0.000	0.000	0.000
8	A	19	ALA	0	0.003	-0.003	2.235	-0.229	-0.027	1.575	-0.579	-1.198	-0.001
9	A	20	VAL	0	0.020	0.023	2.722	-2.307	-0.450	0.341	-0.807	-1.392	-0.006
10	A	21	THR	0	0.012	-0.012	3.591	0.375	0.402	0.003	0.092	-0.122	0.000
11	A	22	ASN	0	-0.103	-0.069	5.260	0.190	0.190	0.000	0.000	0.000	0.000
12	A	23	TYR	0	-0.007	0.002	2.445	-1.422	-0.083	1.481	-0.691	-2.128	-0.003
13	A	24	ILE	0	0.075	0.037	4.634	0.094	0.167	-0.001	-0.014	-0.058	0.000
14	A	25	VAL	0	-0.007	-0.006	7.380	0.099	0.099	0.000	0.000	0.000	0.000
15	A	26	GLY	0	-0.029	-0.011	7.937	0.030	0.030	0.000	0.000	0.000	0.000
16	A	27	MET	0	-0.016	0.013	7.675	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	28	CYS	0	0.027	0.045	10.297	0.007	0.007	0.000	0.000	0.000	0.000
18	A	29	GLN	0	-0.011	-0.028	12.162	0.073	0.073	0.000	0.000	0.000	0.000
19	A	30	LYS	1	0.779	0.895	11.293	-0.596	-0.596	0.000	0.000	0.000	0.000
20	A	31	PHE	0	0.113	0.071	14.045	0.009	0.009	0.000	0.000	0.000	0.000
21	A	32	LEU	0	-0.011	0.000	16.909	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	33	GLN	0	-0.034	-0.008	19.274	0.043	0.043	0.000	0.000	0.000	0.000
23	A	34	LYS	1	0.883	0.921	21.028	-0.116	-0.116	0.000	0.000	0.000	0.000
24	A	35	GLY	0	-0.023	-0.020	20.910	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	36	GLU	-1	-0.845	-0.912	20.300	0.087	0.087	0.000	0.000	0.000	0.000
26	A	37	LYS	1	0.802	0.899	18.320	-0.100	-0.100	0.000	0.000	0.000	0.000
27	A	38	VAL	0	0.057	0.030	14.143	-0.019	-0.019	0.000	0.000	0.000	0.000
28	A	39	THR	0	-0.053	-0.013	14.579	0.041	0.041	0.000	0.000	0.000	0.000
29	A	40	PRO	0	0.085	0.029	11.602	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	41	SER	0	-0.003	-0.006	13.574	-0.030	-0.030	0.000	0.000	0.000	0.000
31	A	42	SER	0	-0.033	-0.019	16.823	0.007	0.007	0.000	0.000	0.000	0.000
32	A	43	LYS	1	0.862	0.929	17.836	0.098	0.098	0.000	0.000	0.000	0.000
33	A	44	LEU	0	0.036	0.011	15.503	0.023	0.023	0.000	0.000	0.000	0.000
34	A	45	GLU	-1	-0.850	-0.940	19.567	-0.074	-0.074	0.000	0.000	0.000	0.000
35	A	46	GLU	-1	-1.013	-0.998	22.724	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	47	LEU	0	-0.071	-0.017	18.120	0.020	0.020	0.000	0.000	0.000	0.000
37	A	48	ARG	1	0.795	0.888	22.367	-0.061	-0.061	0.000	0.000	0.000	0.000
38	A	49	THR	0	0.037	0.026	20.841	0.024	0.024	0.000	0.000	0.000	0.000
39	A	50	ARG	1	0.832	0.903	18.101	-0.187	-0.187	0.000	0.000	0.000	0.000
40	A	51	GLU	-1	-0.882	-0.924	23.801	0.019	0.019	0.000	0.000	0.000	0.000
41	A	52	ASP	-1	-0.894	-0.929	26.379	0.072	0.072	0.000	0.000	0.000	0.000
42	A	53	ARG	1	0.784	0.878	25.806	0.009	0.009	0.000	0.000	0.000	0.000
43	A	54	LEU	0	-0.053	-0.036	25.483	0.012	0.012	0.000	0.000	0.000	0.000
44	A	55	TRP	0	0.011	-0.014	15.596	0.018	0.018	0.000	0.000	0.000	0.000
45	A	56	ASP	-1	-0.836	-0.908	23.034	-0.050	-0.050	0.000	0.000	0.000	0.000
46	A	57	CYS	0	0.035	0.001	22.397	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	58	LEU	0	-0.021	0.007	22.547	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	59	ASP	-1	-0.784	-0.899	19.688	-0.032	-0.032	0.000	0.000	0.000	0.000
49	A	60	THR	0	-0.012	0.000	18.069	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	61	VAL	0	0.010	0.013	17.657	-0.037	-0.037	0.000	0.000	0.000	0.000
51	A	62	GLU	-1	-0.941	-0.979	17.959	-0.091	-0.091	0.000	0.000	0.000	0.000
52	A	63	PHE	0	-0.029	-0.024	10.792	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	64	VAL	0	-0.009	-0.008	13.113	-0.071	-0.071	0.000	0.000	0.000	0.000
54	A	65	LEU	0	0.020	0.018	13.474	-0.080	-0.080	0.000	0.000	0.000	0.000
55	A	66	ASP	-1	-0.881	-0.943	11.360	-0.160	-0.160	0.000	0.000	0.000	0.000
56	A	67	VAL	0	-0.081	-0.054	8.718	-0.133	-0.133	0.000	0.000	0.000	0.000
57	A	68	GLU	-1	-0.838	-0.932	9.211	-0.728	-0.728	0.000	0.000	0.000	0.000
58	A	69	GLU	-1	-0.958	-0.984	11.100	-0.424	-0.424	0.000	0.000	0.000	0.000
59	A	70	ILE	0	-0.089	-0.041	5.168	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	71	PHE	0	-0.063	-0.044	2.548	-1.581	-1.078	0.782	-0.256	-1.028	-0.002
61	A	72	ASP	-1	-0.921	-0.945	7.117	-1.251	-1.251	0.000	0.000	0.000	0.000
62	A	73	VAL	0	-0.073	-0.030	9.261	-0.029	-0.029	0.000	0.000	0.000	0.000
63	A	74	THR	0	-0.045	-0.032	11.986	0.092	0.092	0.000	0.000	0.000	0.000
64	A	75	VAL	0	-0.033	-0.017	14.353	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	76	PRO	0	-0.016	0.003	16.868	0.034	0.034	0.000	0.000	0.000	0.000
66	A	77	ASP	-1	-0.839	-0.914	20.519	-0.235	-0.235	0.000	0.000	0.000	0.000
67	A	78	GLU	-1	-0.937	-0.983	22.842	-0.249	-0.249	0.000	0.000	0.000	0.000
68	A	79	VAL	0	-0.074	-0.030	17.268	0.012	0.012	0.000	0.000	0.000	0.000
69	A	80	ALA	0	0.024	0.007	18.653	0.003	0.003	0.000	0.000	0.000	0.000
70	A	81	ASP	-1	-0.942	-0.965	19.668	-0.154	-0.154	0.000	0.000	0.000	0.000
71	A	82	ASN	0	-0.167	-0.100	21.340	0.036	0.036	0.000	0.000	0.000	0.000
72	A	83	PHE	0	-0.026	0.006	14.503	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	84	GLN	0	0.040	0.027	18.510	0.038	0.038	0.000	0.000	0.000	0.000
74	A	85	THR	0	-0.090	-0.056	16.431	0.024	0.024	0.000	0.000	0.000	0.000
75	A	86	LEU	0	0.038	0.008	11.370	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	87	GLN	0	-0.083	-0.059	10.683	0.000	0.000	0.000	0.000	0.000	0.000
77	A	88	GLU	-1	-0.734	-0.853	12.317	-0.264	-0.264	0.000	0.000	0.000	0.000
78	A	89	ILE	0	0.030	0.028	10.300	-0.050	-0.050	0.000	0.000	0.000	0.000
79	A	90	ALA	0	-0.002	-0.009	7.948	-0.131	-0.131	0.000	0.000	0.000	0.000
80	A	91	ASP	-1	-0.863	-0.938	9.107	-0.586	-0.586	0.000	0.000	0.000	0.000
81	A	92	PHE	0	0.001	0.013	11.770	-0.059	-0.059	0.000	0.000	0.000	0.000
82	A	93	VAL	0	0.038	0.031	6.406	-0.045	-0.045	0.000	0.000	0.000	0.000
83	A	94	VAL	0	-0.010	-0.005	6.976	-0.122	-0.122	0.000	0.000	0.000	0.000
84	A	95	SER	0	-0.100	-0.062	9.023	0.061	0.061	0.000	0.000	0.000	0.000
85	A	96	GLU	-1	-0.787	-0.874	11.493	-0.550	-0.550	0.000	0.000	0.000	0.000
86	A	97	ARG	1	0.820	0.898	7.199	2.016	2.016	0.000	0.000	0.000	0.000
87	A	98	ALA	0	-0.034	-0.014	10.271	0.020	0.020	0.000	0.000	0.000	0.000
88	A	99	LYS	1	0.738	0.863	12.250	0.719	0.719	0.000	0.000	0.000	0.000
89	A	100	ALA	0	-0.016	-0.004	15.520	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	101	GLY	0	-0.069	-0.033	16.836	0.076	0.076	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:VAL)