FMO DATABASE

FMODB ID: 94852

Calculation Name: 2XI1-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2XI1

Chain ID: B

ChEMBL ID:

UniProt ID: C6KEI3

Base Structure: X-ray

Registration Date: 2023-06-22

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	100
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-823990.710142
FMO2-HF: Nuclear repulsion	782733.997631
FMO2-HF: Total energy	-41256.712511
FMO2-MP2: Total energy	-41377.824912

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(B:74:VAL)

Summations of interaction energy for fragment #1(B:74: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.
-4.482	-0.298	2.532	-1.361	-5.354	-0.004

Interaction energy analysis for fragmet #1(B:74:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.021

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	B	76	LEU	0	0.012	0.018	3.606	-1.483	0.529	0.013	-1.031	-0.994	0.003
4	B	77	ARG	1	0.901	0.946	3.052	-0.884	-0.197	0.071	-0.185	-0.573	-0.001
5	B	78	PRO	0	0.067	0.040	7.627	-0.035	-0.035	0.000	0.000	0.000	0.000
6	B	79	MET	0	-0.012	0.012	9.912	0.071	0.071	0.000	0.000	0.000	0.000
7	B	80	THR	0	-0.021	-0.020	11.159	0.056	0.056	0.000	0.000	0.000	0.000
8	B	81	TYR	0	0.003	-0.013	13.347	0.019	0.019	0.000	0.000	0.000	0.000
9	B	82	LYS	1	0.967	0.986	12.277	-0.324	-0.324	0.000	0.000	0.000	0.000
10	B	83	GLY	0	0.019	0.021	10.853	0.033	0.033	0.000	0.000	0.000	0.000
11	B	84	ALA	0	0.039	-0.001	11.499	0.008	0.008	0.000	0.000	0.000	0.000
12	B	85	VAL	0	0.014	0.016	13.794	0.005	0.005	0.000	0.000	0.000	0.000
13	B	86	ASP	-1	-0.888	-0.960	11.584	0.286	0.286	0.000	0.000	0.000	0.000
14	B	87	LEU	0	-0.021	-0.004	9.169	0.024	0.024	0.000	0.000	0.000	0.000
15	B	88	SER	0	-0.003	-0.001	12.031	-0.013	-0.013	0.000	0.000	0.000	0.000
16	B	89	PHE	0	-0.015	-0.022	15.742	-0.005	-0.005	0.000	0.000	0.000	0.000
17	B	90	PHE	0	-0.013	-0.005	11.559	0.010	0.010	0.000	0.000	0.000	0.000
18	B	91	LEU	0	0.023	0.001	12.480	-0.003	-0.003	0.000	0.000	0.000	0.000
19	B	92	LYS	1	0.803	0.916	15.824	-0.123	-0.123	0.000	0.000	0.000	0.000
20	B	93	GLU	-1	-0.907	-0.956	17.762	0.168	0.168	0.000	0.000	0.000	0.000
21	B	94	LYS	1	0.909	0.971	14.679	-0.236	-0.236	0.000	0.000	0.000	0.000
22	B	95	GLY	0	0.013	0.015	16.047	-0.009	-0.009	0.000	0.000	0.000	0.000
23	B	96	GLY	0	0.029	-0.003	17.628	0.003	0.003	0.000	0.000	0.000	0.000
24	B	97	LEU	0	-0.019	0.012	16.259	-0.015	-0.015	0.000	0.000	0.000	0.000
25	B	98	GLU	-1	-0.766	-0.876	19.434	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	99	GLY	0	-0.021	0.003	22.728	0.003	0.003	0.000	0.000	0.000	0.000
27	B	100	LEU	0	0.017	0.025	20.037	-0.004	-0.004	0.000	0.000	0.000	0.000
28	B	101	VAL	0	0.004	-0.009	23.870	-0.007	-0.007	0.000	0.000	0.000	0.000
29	B	102	TYR	0	0.028	0.014	20.895	-0.007	-0.007	0.000	0.000	0.000	0.000
30	B	103	SER	0	-0.003	-0.016	22.735	0.001	0.001	0.000	0.000	0.000	0.000
31	B	104	GLN	0	0.091	0.042	21.816	-0.006	-0.006	0.000	0.000	0.000	0.000
32	B	105	LYS	1	0.900	0.940	19.220	0.209	0.209	0.000	0.000	0.000	0.000
33	B	106	ARG	1	0.887	0.940	18.728	0.053	0.053	0.000	0.000	0.000	0.000
34	B	107	LYS	1	0.837	0.920	16.606	0.251	0.251	0.000	0.000	0.000	0.000
35	B	108	GLU	-1	-0.781	-0.887	15.675	-0.258	-0.258	0.000	0.000	0.000	0.000
36	B	109	ILE	0	-0.014	-0.005	14.216	-0.050	-0.050	0.000	0.000	0.000	0.000
37	B	110	LEU	0	-0.015	0.005	12.481	-0.024	-0.024	0.000	0.000	0.000	0.000
38	B	111	ASP	-1	-0.805	-0.889	11.270	-0.354	-0.354	0.000	0.000	0.000	0.000
39	B	112	LEU	0	0.006	-0.006	9.774	-0.115	-0.115	0.000	0.000	0.000	0.000
40	B	113	TRP	0	0.001	0.015	8.555	-0.155	-0.155	0.000	0.000	0.000	0.000
41	B	114	VAL	0	0.021	0.006	7.230	-0.047	-0.047	0.000	0.000	0.000	0.000
42	B	115	TYR	0	-0.026	0.000	5.447	-0.148	-0.148	0.000	0.000	0.000	0.000
43	B	116	HIS	0	-0.043	-0.040	4.006	-0.683	-0.428	0.002	-0.061	-0.196	0.000
44	B	117	THR	0	-0.035	-0.007	4.450	-0.018	0.225	0.000	-0.037	-0.206	0.000
45	B	118	GLN	0	-0.040	-0.034	2.824	-1.574	0.083	0.449	-0.628	-1.478	-0.004
46	B	119	GLY	0	0.029	0.031	2.724	0.146	0.267	1.837	-0.313	-1.645	-0.002
47	B	120	TYR	0	-0.053	-0.031	3.116	0.904	0.113	0.160	0.894	-0.262	0.000
48	B	121	PHE	0	0.043	0.016	6.968	-0.093	-0.093	0.000	0.000	0.000	0.000
49	B	122	PRO	0	-0.007	-0.002	9.303	0.114	0.114	0.000	0.000	0.000	0.000
50	B	123	ASP	-1	-0.874	-0.931	11.861	-0.429	-0.429	0.000	0.000	0.000	0.000
51	B	124	TRP	0	0.044	-0.004	10.478	0.111	0.111	0.000	0.000	0.000	0.000
52	B	125	GLN	0	-0.013	0.031	14.513	0.090	0.090	0.000	0.000	0.000	0.000
53	B	126	CYS	0	0.006	0.005	16.353	0.002	0.002	0.000	0.000	0.000	0.000
54	B	127	TYR	0	-0.012	-0.037	18.205	0.019	0.019	0.000	0.000	0.000	0.000
55	B	128	THR	0	0.006	0.008	23.084	-0.004	-0.004	0.000	0.000	0.000	0.000
56	B	129	PRO	0	0.020	0.007	26.773	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	130	GLY	0	-0.011	0.004	29.435	0.005	0.005	0.000	0.000	0.000	0.000
58	B	131	PRO	0	0.015	0.006	31.816	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	132	GLY	0	0.042	0.013	33.333	0.001	0.001	0.000	0.000	0.000	0.000
60	B	133	VAL	0	-0.023	-0.016	28.505	-0.004	-0.004	0.000	0.000	0.000	0.000
61	B	134	ARG	1	0.747	0.852	25.617	0.068	0.068	0.000	0.000	0.000	0.000
62	B	135	TYR	0	0.055	0.023	25.091	0.003	0.003	0.000	0.000	0.000	0.000
63	B	136	PRO	0	0.022	0.016	20.055	-0.012	-0.012	0.000	0.000	0.000	0.000
64	B	137	LEU	0	0.025	0.008	21.248	0.009	0.009	0.000	0.000	0.000	0.000
65	B	138	THR	0	-0.034	-0.015	15.584	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	139	PHE	0	0.017	0.005	19.052	0.012	0.012	0.000	0.000	0.000	0.000
67	B	140	GLY	0	0.059	0.016	18.226	-0.006	-0.006	0.000	0.000	0.000	0.000
68	B	141	TRP	0	-0.006	0.004	14.144	0.014	0.014	0.000	0.000	0.000	0.000
69	B	142	CYS	0	-0.054	-0.019	17.534	0.000	0.000	0.000	0.000	0.000	0.000
70	B	143	PHE	0	0.001	-0.011	17.224	0.012	0.012	0.000	0.000	0.000	0.000
71	B	144	LYS	1	0.871	0.930	20.663	0.002	0.002	0.000	0.000	0.000	0.000
72	B	145	LEU	0	-0.024	-0.004	21.824	0.005	0.005	0.000	0.000	0.000	0.000
73	B	146	VAL	0	-0.022	-0.017	25.380	0.002	0.002	0.000	0.000	0.000	0.000
74	B	147	PRO	0	0.048	0.016	28.990	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	148	VAL	0	-0.027	0.006	31.355	0.004	0.004	0.000	0.000	0.000	0.000
76	B	179	GLU	-1	-0.785	-0.858	31.577	-0.062	-0.062	0.000	0.000	0.000	0.000
77	B	180	VAL	0	-0.042	-0.034	30.391	-0.004	-0.004	0.000	0.000	0.000	0.000
78	B	181	LEU	0	0.017	0.010	27.130	0.003	0.003	0.000	0.000	0.000	0.000
79	B	182	LYS	1	0.852	0.917	25.822	0.011	0.011	0.000	0.000	0.000	0.000
80	B	183	TRP	0	0.034	0.018	18.626	0.001	0.001	0.000	0.000	0.000	0.000
81	B	184	LYS	1	0.795	0.892	23.346	0.000	0.000	0.000	0.000	0.000	0.000
82	B	185	PHE	0	0.027	0.010	19.330	-0.006	-0.006	0.000	0.000	0.000	0.000
83	B	186	ASP	-1	-0.839	-0.929	22.713	0.002	0.002	0.000	0.000	0.000	0.000
84	B	187	SER	0	0.049	0.017	22.700	-0.003	-0.003	0.000	0.000	0.000	0.000
85	B	188	HIS	0	0.010	0.020	23.740	0.000	0.000	0.000	0.000	0.000	0.000
86	B	189	LEU	0	0.015	0.005	22.538	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	190	ALA	0	0.001	0.002	20.974	-0.010	-0.010	0.000	0.000	0.000	0.000
88	B	191	HIS	0	-0.060	-0.019	22.471	0.000	0.000	0.000	0.000	0.000	0.000
89	B	192	THR	0	0.046	0.025	26.048	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	193	HIS	0	-0.039	0.001	22.965	0.004	0.004	0.000	0.000	0.000	0.000
91	B	194	MET	0	0.030	-0.007	26.174	-0.008	-0.008	0.000	0.000	0.000	0.000
92	B	195	ALA	0	-0.021	-0.004	24.938	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	196	ARG	1	0.888	0.935	25.604	0.064	0.064	0.000	0.000	0.000	0.000
94	B	197	GLU	-1	-0.899	-0.963	28.223	-0.029	-0.029	0.000	0.000	0.000	0.000
95	B	198	LEU	0	-0.039	-0.011	30.825	0.003	0.003	0.000	0.000	0.000	0.000
96	B	199	HIS	1	0.855	0.933	29.288	0.070	0.070	0.000	0.000	0.000	0.000
97	B	200	PRO	0	0.084	0.034	29.434	-0.008	-0.008	0.000	0.000	0.000	0.000
98	B	201	GLU	-1	-0.853	-0.914	30.710	-0.083	-0.083	0.000	0.000	0.000	0.000
99	B	202	PHE	0	-0.060	-0.025	26.092	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	203	TYR	0	-0.080	-0.052	23.303	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:74:VAL)