FMO DATABASE

FMODB ID: 7268K

Calculation Name: 2XI1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2XI1

Chain ID: A

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	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	101
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-831632.177788
FMO2-HF: Nuclear repulsion	789890.176489
FMO2-HF: Total energy	-41742.001298
FMO2-MP2: Total energy	-41864.535123

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:74:VAL)

Summations of interaction energy for fragment #1(A: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.
-7.917	-3.017	1.234	-2.201	-3.931	0.002

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

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 : 0.010

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	76	LEU	0	-0.001	0.018	3.484	-3.702	-1.202	0.016	-1.509	-1.006	0.004
4	A	77	ARG	1	0.869	0.941	2.532	-0.131	0.533	0.355	-0.226	-0.792	0.001
5	A	78	PRO	0	0.050	0.046	7.691	-0.139	-0.139	0.000	0.000	0.000	0.000
6	A	79	MET	0	0.020	0.024	9.922	0.091	0.091	0.000	0.000	0.000	0.000
7	A	80	THR	0	0.004	-0.002	11.157	0.072	0.072	0.000	0.000	0.000	0.000
8	A	81	TYR	0	0.028	0.011	12.962	0.022	0.022	0.000	0.000	0.000	0.000
9	A	82	LYS	1	0.944	0.957	13.396	-0.090	-0.090	0.000	0.000	0.000	0.000
10	A	83	GLY	0	0.076	0.047	10.296	0.040	0.040	0.000	0.000	0.000	0.000
11	A	84	ALA	0	-0.003	-0.020	10.935	0.002	0.002	0.000	0.000	0.000	0.000
12	A	85	VAL	0	-0.005	0.016	13.104	0.003	0.003	0.000	0.000	0.000	0.000
13	A	86	ASP	-1	-0.906	-0.946	11.164	0.217	0.217	0.000	0.000	0.000	0.000
14	A	87	LEU	0	-0.044	-0.028	9.051	0.014	0.014	0.000	0.000	0.000	0.000
15	A	88	SER	0	-0.027	-0.035	11.605	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	89	PHE	0	-0.044	-0.011	14.838	0.000	0.000	0.000	0.000	0.000	0.000
17	A	90	PHE	0	-0.001	-0.013	8.440	0.018	0.018	0.000	0.000	0.000	0.000
18	A	91	LEU	0	-0.016	-0.008	12.082	0.008	0.008	0.000	0.000	0.000	0.000
19	A	92	LYS	1	0.892	0.937	14.890	-0.060	-0.060	0.000	0.000	0.000	0.000
20	A	93	GLU	-1	-0.889	-0.919	16.640	0.117	0.117	0.000	0.000	0.000	0.000
21	A	94	LYS	1	0.870	0.942	11.871	-0.336	-0.336	0.000	0.000	0.000	0.000
22	A	95	GLY	0	0.040	0.014	16.059	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	96	GLY	0	-0.013	0.004	18.408	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	97	LEU	0	0.002	0.021	16.728	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	98	GLU	-1	-0.790	-0.924	19.845	-0.046	-0.046	0.000	0.000	0.000	0.000
26	A	99	GLY	0	-0.054	-0.027	22.648	0.006	0.006	0.000	0.000	0.000	0.000
27	A	100	LEU	0	0.012	0.030	20.966	0.006	0.006	0.000	0.000	0.000	0.000
28	A	101	VAL	0	-0.018	-0.029	24.302	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	102	TYR	0	0.046	0.015	21.664	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	103	SER	0	-0.054	-0.078	23.646	0.003	0.003	0.000	0.000	0.000	0.000
31	A	104	GLN	0	-0.013	-0.012	22.155	0.003	0.003	0.000	0.000	0.000	0.000
32	A	105	ARG	1	0.893	0.919	19.554	0.332	0.332	0.000	0.000	0.000	0.000
33	A	106	GLU	-1	-0.809	-0.872	19.580	-0.200	-0.200	0.000	0.000	0.000	0.000
34	A	107	LYS	1	0.785	0.898	17.164	0.363	0.363	0.000	0.000	0.000	0.000
35	A	108	GLU	-1	-0.779	-0.862	16.702	-0.379	-0.379	0.000	0.000	0.000	0.000
36	A	109	ILE	0	-0.032	-0.025	15.175	-0.077	-0.077	0.000	0.000	0.000	0.000
37	A	110	LEU	0	0.025	0.025	13.549	-0.091	-0.091	0.000	0.000	0.000	0.000
38	A	111	ASP	-1	-0.803	-0.894	12.322	-0.542	-0.542	0.000	0.000	0.000	0.000
39	A	112	LEU	0	0.005	0.002	10.565	-0.161	-0.161	0.000	0.000	0.000	0.000
40	A	113	TRP	0	0.044	0.031	9.177	-0.295	-0.295	0.000	0.000	0.000	0.000
41	A	114	VAL	0	0.018	0.020	8.193	-0.199	-0.199	0.000	0.000	0.000	0.000
42	A	115	TYR	0	-0.009	0.003	6.279	-0.178	-0.178	0.000	0.000	0.000	0.000
43	A	116	HIS	0	-0.014	-0.009	4.819	-1.363	-1.307	-0.001	-0.003	-0.052	0.000
44	A	117	THR	0	-0.115	-0.067	4.115	-1.135	-0.935	-0.001	-0.038	-0.160	0.000
45	A	118	GLN	0	-0.065	-0.052	2.713	-0.422	0.465	0.516	-0.437	-0.966	-0.002
46	A	119	GLY	0	0.023	0.020	2.831	-0.182	0.377	0.335	-0.099	-0.796	-0.001
47	A	120	TYR	0	-0.017	-0.013	3.496	0.840	0.874	0.014	0.111	-0.159	0.000
48	A	121	PHE	0	0.023	-0.003	6.890	-0.151	-0.151	0.000	0.000	0.000	0.000
49	A	122	PRO	0	-0.005	0.006	9.645	0.154	0.154	0.000	0.000	0.000	0.000
50	A	123	ASP	-1	-0.938	-0.978	11.925	-0.578	-0.578	0.000	0.000	0.000	0.000
51	A	124	TRP	0	0.039	0.009	10.702	0.114	0.114	0.000	0.000	0.000	0.000
52	A	125	GLN	0	0.003	0.025	14.613	0.113	0.113	0.000	0.000	0.000	0.000
53	A	126	CYS	0	0.021	0.019	16.780	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	127	TYR	0	0.012	-0.015	18.821	0.023	0.023	0.000	0.000	0.000	0.000
55	A	128	THR	0	0.044	0.025	23.600	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	129	PRO	0	-0.012	0.000	27.189	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	130	GLY	0	-0.036	-0.001	29.788	0.006	0.006	0.000	0.000	0.000	0.000
58	A	131	PRO	0	-0.003	-0.012	32.296	0.000	0.000	0.000	0.000	0.000	0.000
59	A	132	GLY	0	0.039	0.008	33.175	0.000	0.000	0.000	0.000	0.000	0.000
60	A	133	VAL	0	-0.055	-0.040	28.677	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	134	ARG	1	0.847	0.935	26.285	0.114	0.114	0.000	0.000	0.000	0.000
62	A	135	TYR	0	0.060	-0.003	25.482	0.004	0.004	0.000	0.000	0.000	0.000
63	A	136	PRO	0	-0.015	0.024	20.254	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	137	LEU	0	0.022	-0.015	21.273	0.013	0.013	0.000	0.000	0.000	0.000
65	A	138	THR	0	-0.048	-0.030	15.864	0.014	0.014	0.000	0.000	0.000	0.000
66	A	139	PHE	0	-0.014	0.001	19.317	0.010	0.010	0.000	0.000	0.000	0.000
67	A	140	GLY	0	0.070	0.013	17.667	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	141	TRP	0	-0.032	-0.010	14.292	0.004	0.004	0.000	0.000	0.000	0.000
69	A	142	CYS	0	-0.078	-0.046	17.258	0.007	0.007	0.000	0.000	0.000	0.000
70	A	143	PHE	0	0.017	-0.008	16.867	0.015	0.015	0.000	0.000	0.000	0.000
71	A	144	LYS	1	0.880	0.941	20.934	0.041	0.041	0.000	0.000	0.000	0.000
72	A	145	LEU	0	-0.021	0.000	22.356	0.003	0.003	0.000	0.000	0.000	0.000
73	A	146	VAL	0	-0.015	0.003	26.044	0.004	0.004	0.000	0.000	0.000	0.000
74	A	147	PRO	0	0.048	0.017	29.474	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	148	VAL	0	-0.037	-0.020	32.450	0.004	0.004	0.000	0.000	0.000	0.000
76	A	149	ASP	-1	-0.944	-0.955	34.008	-0.051	-0.051	0.000	0.000	0.000	0.000
77	A	179	GLU	-1	-0.831	-0.909	33.237	-0.087	-0.087	0.000	0.000	0.000	0.000
78	A	180	VAL	0	0.016	0.006	30.954	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	181	LEU	0	0.009	-0.003	27.501	0.005	0.005	0.000	0.000	0.000	0.000
80	A	182	LYS	1	0.878	0.950	26.665	0.056	0.056	0.000	0.000	0.000	0.000
81	A	183	TRP	0	0.022	0.018	19.412	0.002	0.002	0.000	0.000	0.000	0.000
82	A	184	LYS	1	0.820	0.909	23.729	0.055	0.055	0.000	0.000	0.000	0.000
83	A	185	PHE	0	0.035	0.025	18.554	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	186	ASP	-1	-0.835	-0.920	22.404	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	187	SER	0	0.035	0.012	22.150	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	188	HIS	0	0.043	0.026	23.198	0.001	0.001	0.000	0.000	0.000	0.000
87	A	189	LEU	0	-0.001	0.023	22.467	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	190	ALA	0	0.039	0.008	20.845	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	191	HIS	0	-0.076	-0.025	21.792	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	192	THR	0	0.007	-0.014	25.172	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	193	HIS	0	-0.047	-0.028	22.996	0.005	0.005	0.000	0.000	0.000	0.000
92	A	194	MET	0	0.036	0.020	25.506	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	195	ALA	0	0.002	-0.007	24.803	0.000	0.000	0.000	0.000	0.000	0.000
94	A	196	ARG	1	0.870	0.951	25.312	0.097	0.097	0.000	0.000	0.000	0.000
95	A	197	GLU	-1	-0.966	-0.989	28.317	-0.053	-0.053	0.000	0.000	0.000	0.000
96	A	198	LEU	0	-0.008	-0.012	30.022	0.000	0.000	0.000	0.000	0.000	0.000
97	A	199	HIS	0	-0.071	-0.042	29.744	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	200	PRO	0	-0.020	-0.011	29.816	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	201	GLU	-1	-0.869	-0.925	30.633	-0.105	-0.105	0.000	0.000	0.000	0.000
100	A	202	TYR	0	-0.060	-0.018	26.509	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	203	PHE	0	0.013	0.005	22.995	-0.005	-0.005	0.000	0.000	0.000	0.000

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