FMO DATABASE

FMODB ID: 82LRY

Calculation Name: 1XE0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XE0

Chain ID: A

ChEMBL ID:

UniProt ID: P07222

Base Structure: X-ray

Registration Date: 2023-06-20

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	108
LigandCharge	DAR=1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-763656.944757
FMO2-HF: Nuclear repulsion	723346.895495
FMO2-HF: Total energy	-40310.049263
FMO2-MP2: Total energy	-40429.852339

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:13:DAR)

Summations of interaction energy for fragment #1(A:13:DAR)

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.
-118.469	-120.364	26.196	-11.539	-12.762	-0.133

Interaction energy analysis for fragmet #1(A:13:DAR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.848 / q_NPA : 0.902

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	15	SER	0	0.028	0.023	2.692	-13.606	-9.546	1.779	-2.639	-3.200	-0.022
4	A	16	GLN	0	0.001	0.007	1.818	-40.293	-45.949	17.750	-6.683	-5.411	-0.078
5	A	17	ASN	0	0.002	-0.002	1.912	-18.534	-19.022	6.669	-2.209	-3.973	-0.033
6	A	18	PHE	0	0.028	0.022	4.616	0.038	0.132	-0.001	-0.005	-0.087	0.000
7	A	19	LEU	0	-0.015	-0.007	7.809	0.529	0.529	0.000	0.000	0.000	0.000
8	A	20	PHE	0	0.034	0.019	10.570	1.034	1.034	0.000	0.000	0.000	0.000
9	A	21	GLY	0	0.011	-0.011	13.480	-0.079	-0.079	0.000	0.000	0.000	0.000
10	A	22	CYS	0	-0.051	-0.007	17.020	0.347	0.347	0.000	0.000	0.000	0.000
11	A	23	GLU	-1	-0.843	-0.903	20.652	-11.448	-11.448	0.000	0.000	0.000	0.000
12	A	24	LEU	0	-0.059	-0.024	23.853	0.159	0.159	0.000	0.000	0.000	0.000
13	A	25	LYS	1	0.929	0.930	26.859	10.051	10.051	0.000	0.000	0.000	0.000
14	A	26	ALA	0	0.014	0.010	30.500	0.018	0.018	0.000	0.000	0.000	0.000
15	A	27	ASP	-1	-0.887	-0.931	33.238	-9.313	-9.313	0.000	0.000	0.000	0.000
16	A	28	LYS	1	0.858	0.920	25.105	11.901	11.901	0.000	0.000	0.000	0.000
17	A	29	LYS	1	0.972	0.996	29.066	8.639	8.639	0.000	0.000	0.000	0.000
18	A	30	GLU	-1	-0.778	-0.864	27.032	-10.669	-10.669	0.000	0.000	0.000	0.000
19	A	31	TYR	0	0.016	0.005	19.266	0.071	0.071	0.000	0.000	0.000	0.000
20	A	32	SER	0	0.022	0.021	23.328	-0.080	-0.080	0.000	0.000	0.000	0.000
21	A	33	PHE	0	-0.008	-0.005	13.741	0.079	0.079	0.000	0.000	0.000	0.000
22	A	34	LYS	1	0.942	0.955	19.356	12.862	12.862	0.000	0.000	0.000	0.000
23	A	35	VAL	0	-0.028	-0.017	14.531	-0.543	-0.543	0.000	0.000	0.000	0.000
24	A	36	GLU	-1	-0.942	-0.957	17.713	-14.086	-14.086	0.000	0.000	0.000	0.000
25	A	37	ASP	-1	-0.943	-0.968	17.938	-14.249	-14.249	0.000	0.000	0.000	0.000
26	A	38	ASP	-1	-0.837	-0.882	14.099	-20.670	-20.670	0.000	0.000	0.000	0.000
27	A	39	GLU	-1	-0.933	-0.969	14.846	-16.790	-16.790	0.000	0.000	0.000	0.000
28	A	40	ASN	0	-0.006	-0.023	10.332	-2.368	-2.368	0.000	0.000	0.000	0.000
29	A	41	GLU	-1	-0.936	-0.948	11.906	-19.644	-19.644	0.000	0.000	0.000	0.000
30	A	42	HIS	1	0.759	0.832	10.814	19.957	19.957	0.000	0.000	0.000	0.000
31	A	43	GLN	0	-0.006	-0.019	9.522	1.867	1.867	0.000	0.000	0.000	0.000
32	A	44	LEU	0	-0.010	0.004	10.697	-1.894	-1.894	0.000	0.000	0.000	0.000
33	A	45	SER	0	0.026	0.011	8.896	1.347	1.347	0.000	0.000	0.000	0.000
34	A	46	LEU	0	-0.006	-0.015	10.835	-0.633	-0.633	0.000	0.000	0.000	0.000
35	A	47	ARG	1	0.882	0.923	7.253	25.994	25.994	0.000	0.000	0.000	0.000
36	A	48	THR	0	-0.071	-0.044	13.341	1.001	1.001	0.000	0.000	0.000	0.000
37	A	49	VAL	0	0.047	0.034	16.936	-0.145	-0.145	0.000	0.000	0.000	0.000
38	A	50	SER	0	-0.016	-0.009	20.491	0.308	0.308	0.000	0.000	0.000	0.000
39	A	51	LEU	0	0.015	0.015	22.703	0.068	0.068	0.000	0.000	0.000	0.000
40	A	52	GLY	0	0.025	0.017	26.169	-0.118	-0.118	0.000	0.000	0.000	0.000
41	A	53	ALA	0	0.000	-0.004	27.357	0.285	0.285	0.000	0.000	0.000	0.000
42	A	54	SER	0	-0.022	-0.017	29.946	0.190	0.190	0.000	0.000	0.000	0.000
43	A	55	ALA	0	-0.044	0.007	30.206	0.280	0.280	0.000	0.000	0.000	0.000
44	A	56	LYS	1	1.029	1.008	32.286	8.272	8.272	0.000	0.000	0.000	0.000
45	A	57	ASP	-1	-0.751	-0.848	34.047	-8.776	-8.776	0.000	0.000	0.000	0.000
46	A	58	GLU	-1	-0.877	-0.941	34.538	-8.280	-8.280	0.000	0.000	0.000	0.000
47	A	59	LEU	0	-0.013	-0.017	30.911	-0.239	-0.239	0.000	0.000	0.000	0.000
48	A	60	HIS	0	-0.036	-0.014	28.986	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	61	VAL	0	-0.032	-0.015	27.940	-0.212	-0.212	0.000	0.000	0.000	0.000
50	A	62	VAL	0	0.015	0.010	22.841	0.092	0.092	0.000	0.000	0.000	0.000
51	A	63	GLU	-1	-0.807	-0.895	24.764	-10.275	-10.275	0.000	0.000	0.000	0.000
52	A	64	ALA	0	0.020	0.011	21.226	-0.296	-0.296	0.000	0.000	0.000	0.000
53	A	65	GLU	-1	-0.852	-0.924	23.159	-10.112	-10.112	0.000	0.000	0.000	0.000
54	A	66	GLY	0	0.066	0.017	22.464	-0.410	-0.410	0.000	0.000	0.000	0.000
55	A	67	ILE	0	-0.014	0.019	22.543	0.513	0.513	0.000	0.000	0.000	0.000
56	A	68	ASN	0	0.043	0.022	22.690	-0.467	-0.467	0.000	0.000	0.000	0.000
57	A	69	TYR	0	0.002	-0.029	23.733	-0.146	-0.146	0.000	0.000	0.000	0.000
58	A	70	GLU	-1	-0.851	-0.892	24.792	-9.441	-9.441	0.000	0.000	0.000	0.000
59	A	71	GLY	0	-0.006	-0.013	26.396	0.305	0.305	0.000	0.000	0.000	0.000
60	A	72	LYS	1	0.829	0.909	27.393	9.417	9.417	0.000	0.000	0.000	0.000
61	A	73	THR	0	0.007	0.006	27.175	-0.371	-0.371	0.000	0.000	0.000	0.000
62	A	74	ILE	0	-0.035	-0.012	24.680	0.478	0.478	0.000	0.000	0.000	0.000
63	A	75	LYS	1	0.941	0.972	26.359	9.223	9.223	0.000	0.000	0.000	0.000
64	A	76	ILE	0	-0.006	0.005	21.014	0.340	0.340	0.000	0.000	0.000	0.000
65	A	77	ALA	0	-0.003	-0.009	24.834	-0.195	-0.195	0.000	0.000	0.000	0.000
66	A	78	LEU	0	-0.043	-0.011	19.420	-0.134	-0.134	0.000	0.000	0.000	0.000
67	A	79	ALA	0	0.040	0.003	22.044	-0.115	-0.115	0.000	0.000	0.000	0.000
68	A	80	SER	0	-0.014	-0.008	24.014	0.368	0.368	0.000	0.000	0.000	0.000
69	A	81	LEU	0	-0.029	0.002	23.589	-0.075	-0.075	0.000	0.000	0.000	0.000
70	A	82	LYS	1	0.867	0.914	27.784	8.708	8.708	0.000	0.000	0.000	0.000
71	A	83	PRO	0	0.013	0.015	29.996	-0.162	-0.162	0.000	0.000	0.000	0.000
72	A	84	SER	0	-0.042	-0.047	31.008	-0.088	-0.088	0.000	0.000	0.000	0.000
73	A	85	VAL	0	-0.080	-0.043	30.975	0.166	0.166	0.000	0.000	0.000	0.000
74	A	86	GLN	0	0.004	-0.001	25.478	-0.249	-0.249	0.000	0.000	0.000	0.000
75	A	87	PRO	0	0.053	0.027	25.953	-0.135	-0.135	0.000	0.000	0.000	0.000
76	A	88	THR	0	-0.007	-0.015	20.165	-0.415	-0.415	0.000	0.000	0.000	0.000
77	A	89	VAL	0	0.029	0.027	19.783	0.274	0.274	0.000	0.000	0.000	0.000
78	A	90	SER	0	-0.034	-0.026	15.096	-0.762	-0.762	0.000	0.000	0.000	0.000
79	A	91	LEU	0	-0.004	-0.018	15.341	0.487	0.487	0.000	0.000	0.000	0.000
80	A	92	GLY	0	-0.032	-0.005	12.361	-0.068	-0.068	0.000	0.000	0.000	0.000
81	A	93	GLY	0	-0.059	-0.026	9.717	-0.993	-0.993	0.000	0.000	0.000	0.000
82	A	94	PHE	0	0.020	0.013	10.650	0.223	0.223	0.000	0.000	0.000	0.000
83	A	95	GLU	-1	-0.924	-0.964	7.915	-26.530	-26.530	0.000	0.000	0.000	0.000
84	A	96	ILE	0	-0.043	-0.018	12.375	1.500	1.500	0.000	0.000	0.000	0.000
85	A	97	THR	0	0.081	0.041	14.467	-1.456	-1.456	0.000	0.000	0.000	0.000
86	A	98	PRO	0	-0.069	0.020	15.093	0.989	0.989	0.000	0.000	0.000	0.000
87	A	99	PRO	0	-0.013	-0.030	18.120	0.200	0.200	0.000	0.000	0.000	0.000
88	A	100	VAL	0	0.025	0.004	18.023	0.320	0.320	0.000	0.000	0.000	0.000
89	A	101	ILE	0	-0.031	-0.015	21.160	-0.280	-0.280	0.000	0.000	0.000	0.000
90	A	102	LEU	0	-0.031	-0.005	18.608	0.074	0.074	0.000	0.000	0.000	0.000
91	A	103	ARG	1	0.753	0.818	23.171	10.679	10.679	0.000	0.000	0.000	0.000
92	A	104	LEU	0	-0.038	-0.004	26.674	-0.110	-0.110	0.000	0.000	0.000	0.000
93	A	105	LYS	1	0.868	0.926	28.638	10.136	10.136	0.000	0.000	0.000	0.000
94	A	106	SER	0	-0.036	-0.035	30.898	0.365	0.365	0.000	0.000	0.000	0.000
95	A	107	GLY	0	0.059	0.044	31.472	-0.291	-0.291	0.000	0.000	0.000	0.000
96	A	108	SER	0	-0.089	-0.054	33.253	-0.032	-0.032	0.000	0.000	0.000	0.000
97	A	109	GLY	0	0.009	0.024	29.809	-0.118	-0.118	0.000	0.000	0.000	0.000
98	A	110	PRO	0	-0.004	-0.015	27.481	0.414	0.414	0.000	0.000	0.000	0.000
99	A	111	VAL	0	-0.009	-0.018	24.007	0.031	0.031	0.000	0.000	0.000	0.000
100	A	112	TYR	0	-0.041	-0.039	20.983	-0.066	-0.066	0.000	0.000	0.000	0.000
101	A	113	VAL	0	0.004	0.000	17.395	0.001	0.001	0.000	0.000	0.000	0.000
102	A	114	SER	0	0.006	0.013	14.891	-0.340	-0.340	0.000	0.000	0.000	0.000
103	A	115	GLY	0	0.070	0.017	12.156	0.436	0.436	0.000	0.000	0.000	0.000
104	A	116	GLN	0	-0.010	0.020	5.472	2.109	2.109	0.000	0.000	0.000	0.000
105	A	117	HIS	0	0.057	0.044	9.256	1.796	1.796	0.000	0.000	0.000	0.000
106	A	118	LEU	0	-0.021	-0.023	4.799	-4.404	-4.309	-0.001	-0.003	-0.091	0.000
107	A	119	VAL	0	0.034	0.021	6.025	4.027	4.027	0.000	0.000	0.000	0.000
108	A	120	ALA	0	0.018	0.024	6.208	-6.205	-6.205	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:DAR)