FMO DATABASE

FMODB ID: V5561

Calculation Name: 4XS5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XS5

Chain ID: A

ChEMBL ID:

UniProt ID: C6VVE1

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	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	119
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1002742.021387
FMO2-HF: Nuclear repulsion	955643.695555
FMO2-HF: Total energy	-47098.325832
FMO2-MP2: Total energy	-47235.443892

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:2:ASP)

Summations of interaction energy for fragment #1(A:2:ASP)

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.
70.118	70.093	16.016	-8.39	-7.602	0.093

Interaction energy analysis for fragmet #1(A:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.854 / q_NPA : -0.926

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	4	LYS	1	0.781	0.888	1.846	-118.471	-119.279	16.010	-8.123	-7.079	0.094
4	A	5	LEU	0	-0.005	-0.009	5.222	-5.986	-5.954	-0.001	-0.004	-0.027	0.000
5	A	6	GLU	-1	-0.836	-0.899	8.805	22.049	22.049	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.787	0.878	12.346	-21.682	-21.682	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.835	0.919	15.027	-15.678	-15.678	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.833	-0.917	18.662	13.956	13.956	0.000	0.000	0.000	0.000
9	A	10	GLN	0	-0.001	0.011	22.007	-0.108	-0.108	0.000	0.000	0.000	0.000
10	A	11	TYR	0	0.063	0.025	17.032	-0.400	-0.400	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.022	-0.013	12.449	0.357	0.357	0.000	0.000	0.000	0.000
12	A	13	TYR	0	-0.031	-0.045	11.831	-1.183	-1.183	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.006	-0.008	8.142	2.098	2.098	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.813	-0.863	7.425	27.245	27.245	0.000	0.000	0.000	0.000
15	A	16	THR	0	0.000	-0.019	3.585	4.604	4.656	-0.001	-0.034	-0.017	0.000
16	A	17	ASP	-1	-0.810	-0.912	3.671	60.928	61.627	0.008	-0.229	-0.479	-0.001
17	A	18	ALA	0	-0.016	0.011	5.021	-3.667	-3.667	0.000	0.000	0.000	0.000
18	A	19	PRO	0	0.035	0.020	6.552	-1.804	-1.804	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.018	-0.010	9.601	-2.165	-2.165	0.000	0.000	0.000	0.000
20	A	21	PHE	0	0.002	0.016	9.004	1.782	1.782	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.037	-0.006	10.485	-1.781	-1.781	0.000	0.000	0.000	0.000
22	A	23	GLY	0	-0.012	-0.006	10.542	1.669	1.669	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.894	-0.960	9.200	22.423	22.423	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.018	0.004	5.565	1.097	1.097	0.000	0.000	0.000	0.000
25	A	26	PRO	0	0.006	0.010	7.735	0.746	0.746	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.032	0.020	10.801	-0.307	-0.307	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.009	-0.005	5.710	-0.508	-0.508	0.000	0.000	0.000	0.000
28	A	29	PHE	0	0.020	0.030	7.682	0.434	0.434	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.730	-0.839	8.638	15.181	15.181	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.863	-0.918	10.095	18.020	18.020	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.016	-0.017	6.934	0.505	0.505	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.045	0.033	9.323	-0.931	-0.931	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.874	0.919	12.485	-17.538	-17.538	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.148	-0.059	11.437	-0.903	-0.903	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.049	0.023	11.347	-0.850	-0.850	0.000	0.000	0.000	0.000
36	A	37	PHE	0	0.048	0.006	14.932	-0.637	-0.637	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.741	0.826	14.361	-18.258	-18.258	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.851	-0.894	14.689	18.825	18.825	0.000	0.000	0.000	0.000
39	A	40	GLY	0	-0.015	0.004	19.041	-0.460	-0.460	0.000	0.000	0.000	0.000
40	A	41	TYR	0	-0.077	-0.053	16.700	0.026	0.026	0.000	0.000	0.000	0.000
41	A	42	HIS	0	0.041	0.043	18.938	0.981	0.981	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.003	0.005	19.854	-0.218	-0.218	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.061	-0.033	13.794	0.879	0.879	0.000	0.000	0.000	0.000
44	A	45	ILE	0	0.014	0.012	15.164	-0.651	-0.651	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.022	-0.019	10.127	1.724	1.724	0.000	0.000	0.000	0.000
46	A	47	ASN	0	-0.023	-0.018	10.933	-2.251	-2.251	0.000	0.000	0.000	0.000
47	A	48	MET	0	-0.017	-0.022	10.112	1.892	1.892	0.000	0.000	0.000	0.000
48	A	49	GLN	0	0.067	0.039	11.810	-1.156	-1.156	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.087	-0.048	8.114	-1.950	-1.950	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.051	-0.006	9.953	-0.638	-0.638	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.795	0.885	12.239	-19.375	-19.375	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.028	-0.010	14.394	-0.881	-0.881	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.044	0.024	13.948	1.293	1.293	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.761	-0.869	15.193	16.197	16.197	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.006	-0.003	17.202	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.017	-0.026	15.220	-0.364	-0.364	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.038	0.018	13.975	0.382	0.382	0.000	0.000	0.000	0.000
58	A	59	ILE	0	0.014	0.010	14.825	0.033	0.033	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.023	-0.020	18.167	-0.428	-0.428	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.066	-0.039	12.730	-0.146	-0.146	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.006	0.005	14.346	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.884	0.938	16.690	-12.482	-12.482	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.823	0.909	18.180	-15.071	-15.071	0.000	0.000	0.000	0.000
64	A	65	VAL	0	0.011	-0.004	13.837	-0.240	-0.240	0.000	0.000	0.000	0.000
65	A	66	ASN	0	0.003	-0.008	17.247	0.055	0.055	0.000	0.000	0.000	0.000
66	A	67	TYR	0	-0.057	-0.037	19.998	-0.407	-0.407	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.052	-0.039	18.307	-0.363	-0.363	0.000	0.000	0.000	0.000
68	A	69	CYS	0	-0.043	0.002	18.416	0.175	0.175	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.035	0.029	21.024	-0.359	-0.359	0.000	0.000	0.000	0.000
70	A	71	ASN	0	-0.118	-0.053	24.259	-0.787	-0.787	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.905	-0.940	23.122	12.014	12.014	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.034	-0.024	25.398	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.031	0.028	23.067	-0.117	-0.117	0.000	0.000	0.000	0.000
74	A	75	MET	0	-0.014	-0.009	21.736	-0.359	-0.359	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.000	-0.015	15.133	0.815	0.815	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.007	0.009	18.010	-0.606	-0.606	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.014	-0.014	14.603	1.288	1.288	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.007	-0.001	15.141	-0.839	-0.839	0.000	0.000	0.000	0.000
79	A	80	THR	0	0.002	-0.019	14.906	1.688	1.688	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.899	0.935	17.106	-15.271	-15.271	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.835	-0.888	17.912	15.752	15.752	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.873	-0.942	20.604	12.201	12.201	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.917	-0.955	21.341	13.424	13.424	0.000	0.000	0.000	0.000
84	A	85	PHE	0	0.012	-0.006	14.472	0.130	0.130	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.003	-0.004	19.978	0.191	0.191	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.887	-0.940	21.733	10.938	10.938	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.100	-0.048	19.152	-0.123	-0.123	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.028	-0.032	16.705	0.025	0.025	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.836	-0.877	20.881	10.400	10.400	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.853	-0.930	24.549	10.127	10.127	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.064	-0.024	19.094	-0.088	-0.088	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.672	0.807	23.790	-10.577	-10.577	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.043	-0.023	20.958	-0.144	-0.144	0.000	0.000	0.000	0.000
94	A	95	PRO	0	-0.032	-0.008	25.012	0.065	0.065	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.803	-0.902	24.288	11.322	11.322	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.055	-0.020	18.266	0.398	0.398	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.017	0.022	21.633	-0.398	-0.398	0.000	0.000	0.000	0.000
98	A	99	VAL	0	-0.014	-0.015	18.850	0.913	0.913	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.002	0.015	19.911	-0.655	-0.655	0.000	0.000	0.000	0.000
100	A	101	PRO	0	0.023	0.022	19.718	0.926	0.926	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.088	-0.079	19.829	0.315	0.315	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.876	0.930	13.805	-20.958	-20.958	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.874	-0.925	18.396	15.653	15.653	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.841	-0.930	21.642	12.195	12.195	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.021	0.004	19.370	-0.347	-0.347	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.046	-0.026	18.145	-0.034	-0.034	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.915	-0.956	21.709	11.700	11.700	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.028	-0.010	23.600	-0.461	-0.461	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.024	0.000	20.561	-0.304	-0.304	0.000	0.000	0.000	0.000
110	A	111	PHE	0	-0.041	-0.032	23.359	-0.298	-0.298	0.000	0.000	0.000	0.000
111	A	112	MET	0	-0.005	-0.001	26.727	-0.476	-0.476	0.000	0.000	0.000	0.000
112	A	113	HIS	0	0.023	0.018	25.525	-0.535	-0.535	0.000	0.000	0.000	0.000
113	A	114	SER	0	-0.035	-0.020	26.927	-0.206	-0.206	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.037	-0.012	28.653	-0.328	-0.328	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.889	-0.960	31.278	8.850	8.850	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.085	-0.051	28.532	-0.458	-0.458	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-1.004	-0.986	32.748	8.637	8.637	0.000	0.000	0.000	0.000
118	A	119	PHE	0	-0.092	-0.049	35.481	-0.368	-0.368	0.000	0.000	0.000	0.000
119	A	121	GLY	0	-0.093	-0.025	36.053	-0.346	-0.346	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASP)