FMO DATABASE

FMODB ID: M31JZ

Calculation Name: 4RWX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RWX

Chain ID: A

ChEMBL ID:

UniProt ID: Q8Y3Y7

Base Structure: X-ray

Registration Date: 2023-06-19

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	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	76
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-454036.469707
FMO2-HF: Nuclear repulsion	424339.544491
FMO2-HF: Total energy	-29696.925216
FMO2-MP2: Total energy	-29782.732613

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.
-21.618	-21.757	29.22	-12.557	-16.527	-0.083

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 : -0.030 / q_NPA : -0.013

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	3	LEU	0	-0.005	0.003	3.535	-0.819	2.534	-0.008	-1.715	-1.630	0.005
4	A	4	ILE	0	-0.005	-0.005	5.416	-0.148	-0.148	0.000	0.000	0.000	0.000
5	A	5	PHE	0	0.000	-0.001	8.685	0.271	0.271	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.031	0.010	11.945	-0.049	-0.049	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.025	-0.004	14.654	0.050	0.050	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.020	0.000	17.976	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.031	0.006	20.626	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.761	-0.875	23.357	0.011	0.011	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.063	-0.043	25.024	0.009	0.009	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.734	-0.860	22.484	0.009	0.009	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.020	0.025	20.901	0.027	0.027	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.022	-0.014	20.758	0.025	0.025	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.863	0.942	21.769	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.019	0.027	16.651	0.013	0.013	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.036	0.011	16.827	0.025	0.025	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.921	-0.944	17.246	0.210	0.210	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.021	-0.026	18.569	0.029	0.029	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.000	0.003	12.336	0.019	0.019	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.020	0.014	13.500	0.097	0.097	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.923	0.972	15.069	-0.146	-0.146	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.015	-0.004	14.660	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.061	-0.038	11.222	0.044	0.044	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.019	0.016	7.992	0.151	0.151	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.006	0.015	8.444	-0.183	-0.183	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.006	-0.012	8.973	0.123	0.123	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.027	-0.015	11.642	-0.031	-0.031	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.844	0.929	13.858	-0.196	-0.196	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.031	0.013	14.745	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.006	0.014	18.890	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	41	ASN	0	-0.032	-0.032	22.573	0.001	0.001	0.000	0.000	0.000	0.000
33	A	42	THR	0	-0.090	-0.055	18.943	0.014	0.014	0.000	0.000	0.000	0.000
34	A	43	THR	0	0.004	0.006	15.179	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	44	PHE	0	-0.024	-0.025	13.533	0.038	0.038	0.000	0.000	0.000	0.000
36	A	45	ILE	0	0.004	0.006	8.977	-0.076	-0.076	0.000	0.000	0.000	0.000
37	A	46	ILE	0	0.007	-0.017	8.212	0.139	0.139	0.000	0.000	0.000	0.000
38	A	47	GLY	0	0.006	0.027	4.484	-0.718	-0.630	0.001	-0.032	-0.057	0.000
39	A	48	THR	0	-0.017	-0.020	3.766	-0.830	0.108	0.056	-0.274	-0.721	0.000
40	A	49	GLU	-1	-0.770	-0.867	2.284	0.077	1.450	6.841	-3.428	-4.787	-0.030
41	A	50	ASP	-1	-0.799	-0.881	1.714	-14.996	-25.059	19.157	-5.295	-3.799	-0.051
42	A	51	GLU	-1	-0.884	-0.957	4.054	0.926	1.268	0.002	-0.152	-0.191	-0.001
43	A	52	ARG	1	0.828	0.904	6.728	-1.262	-1.262	0.000	0.000	0.000	0.000
44	A	53	VAL	0	-0.001	0.008	5.878	-0.032	-0.032	0.000	0.000	0.000	0.000
45	A	54	GLU	-1	-0.903	-0.966	8.397	-0.376	-0.376	0.000	0.000	0.000	0.000
46	A	55	ASP	-1	-0.911	-0.947	11.475	0.272	0.272	0.000	0.000	0.000	0.000
47	A	56	ALA	0	-0.002	-0.005	10.097	0.004	0.004	0.000	0.000	0.000	0.000
48	A	57	LEU	0	-0.017	-0.010	11.902	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	58	ALA	0	-0.019	0.001	14.080	0.009	0.009	0.000	0.000	0.000	0.000
50	A	59	ILE	0	0.024	0.011	14.060	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	60	ILE	0	0.010	-0.004	13.157	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	61	LYS	1	0.927	0.957	17.515	0.079	0.079	0.000	0.000	0.000	0.000
53	A	62	GLU	-1	-0.920	-0.935	19.911	0.083	0.083	0.000	0.000	0.000	0.000
54	A	63	ASN	0	-0.102	-0.073	19.995	0.004	0.004	0.000	0.000	0.000	0.000
55	A	64	CYS	0	-0.047	0.005	21.449	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	65	LYS	1	0.892	0.932	23.330	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	66	ALA	0	0.033	0.011	27.129	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	67	ARG	1	0.832	0.932	27.698	0.026	0.026	0.000	0.000	0.000	0.000
59	A	92	GLN	0	-0.006	-0.010	34.154	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	93	VAL	0	0.022	-0.003	29.708	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	94	GLY	0	0.022	0.002	27.646	0.007	0.007	0.000	0.000	0.000	0.000
62	A	95	GLY	0	-0.029	-0.002	24.488	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	96	ALA	0	-0.004	0.000	19.103	0.016	0.016	0.000	0.000	0.000	0.000
64	A	97	THR	0	-0.031	0.000	18.198	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	98	VAL	0	-0.007	-0.010	12.839	0.028	0.028	0.000	0.000	0.000	0.000
66	A	99	PHE	0	-0.004	0.007	12.958	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	100	VAL	0	0.035	0.016	7.892	0.033	0.033	0.000	0.000	0.000	0.000
68	A	101	MET	0	-0.016	-0.002	7.858	0.037	0.037	0.000	0.000	0.000	0.000
69	A	102	PRO	0	0.013	0.002	5.537	-0.860	-0.860	0.000	0.000	0.000	0.000
70	A	103	VAL	0	-0.024	-0.013	2.405	-0.366	1.055	0.799	-0.455	-1.765	-0.001
71	A	104	GLU	-1	-0.946	-0.961	3.990	-1.476	-1.224	0.001	-0.092	-0.161	0.000
72	A	105	SER	0	-0.013	-0.015	4.980	0.339	0.339	0.000	0.000	0.000	0.000
73	A	106	PHE	0	0.003	0.002	2.111	-1.993	-0.033	2.371	-1.048	-3.284	-0.005
74	A	107	HIS	0	-0.012	-0.010	4.229	-0.191	0.006	0.000	-0.066	-0.132	0.000
75	A	108	HIS	0	0.003	0.005	7.126	0.171	0.171	0.000	0.000	0.000	0.000
76	A	109	PHE	0	-0.008	0.003	8.669	-0.079	-0.079	0.000	0.000	0.000	0.000

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