FMO DATABASE

FMODB ID: K9N53

Calculation Name: 2FBI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FBI

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HWP6

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	136
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1228401.107108
FMO2-HF: Nuclear repulsion	1171845.537342
FMO2-HF: Total energy	-56555.569766
FMO2-MP2: Total energy	-56718.204457

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:5:ARG)

Summations of interaction energy for fragment #1(A:5:ARG)

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.
100.108	102.409	-0.004	-1.039	-1.258	0.004

Interaction energy analysis for fragmet #1(A:5:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.033 / q_NPA : 1.021

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	A	7	SER	0	0.022	0.010	3.746	-4.627	-2.457	-0.003	-1.032	-1.135	0.004
4	A	8	LEU	0	0.089	0.055	4.872	6.151	6.282	-0.001	-0.007	-0.123	0.000
5	A	9	THR	0	0.025	0.001	7.549	2.453	2.453	0.000	0.000	0.000	0.000
6	A	10	LEU	0	0.003	0.006	7.826	2.891	2.891	0.000	0.000	0.000	0.000
7	A	11	THR	0	0.025	-0.001	8.396	2.919	2.919	0.000	0.000	0.000	0.000
8	A	12	LEU	0	-0.011	-0.006	10.850	2.389	2.389	0.000	0.000	0.000	0.000
9	A	13	LEU	0	-0.012	0.003	12.681	1.892	1.892	0.000	0.000	0.000	0.000
10	A	14	GLN	0	0.025	-0.003	11.362	0.359	0.359	0.000	0.000	0.000	0.000
11	A	15	ALA	0	0.020	0.016	14.940	1.358	1.358	0.000	0.000	0.000	0.000
12	A	16	ARG	1	0.778	0.874	16.872	16.321	16.321	0.000	0.000	0.000	0.000
13	A	17	GLU	-1	-0.796	-0.879	17.478	-14.309	-14.309	0.000	0.000	0.000	0.000
14	A	18	ALA	0	0.010	0.011	19.115	0.892	0.892	0.000	0.000	0.000	0.000
15	A	19	ALA	0	0.036	0.030	20.997	0.828	0.828	0.000	0.000	0.000	0.000
16	A	20	MET	0	-0.046	-0.037	22.446	0.822	0.822	0.000	0.000	0.000	0.000
17	A	21	SER	0	-0.082	-0.042	23.878	0.726	0.726	0.000	0.000	0.000	0.000
18	A	22	PHE	0	0.040	0.017	24.941	0.515	0.515	0.000	0.000	0.000	0.000
19	A	23	PHE	0	-0.025	-0.019	26.095	0.424	0.424	0.000	0.000	0.000	0.000
20	A	24	ARG	1	0.788	0.845	21.612	13.917	13.917	0.000	0.000	0.000	0.000
21	A	25	PRO	0	0.033	0.028	29.135	0.301	0.301	0.000	0.000	0.000	0.000
22	A	26	SER	0	0.066	0.032	32.387	0.231	0.231	0.000	0.000	0.000	0.000
23	A	27	LEU	0	-0.028	-0.022	28.935	0.222	0.222	0.000	0.000	0.000	0.000
24	A	28	ASN	0	0.000	-0.011	30.712	0.119	0.119	0.000	0.000	0.000	0.000
25	A	29	GLN	0	-0.016	-0.012	34.054	0.126	0.126	0.000	0.000	0.000	0.000
26	A	30	HIS	1	0.833	0.917	36.340	8.554	8.554	0.000	0.000	0.000	0.000
27	A	31	GLY	0	0.022	0.035	36.778	0.094	0.094	0.000	0.000	0.000	0.000
28	A	32	LEU	0	-0.111	-0.055	32.957	0.022	0.022	0.000	0.000	0.000	0.000
29	A	33	THR	0	0.050	0.014	29.083	-0.277	-0.277	0.000	0.000	0.000	0.000
30	A	34	GLU	-1	-0.703	-0.838	23.429	-13.186	-13.186	0.000	0.000	0.000	0.000
31	A	35	GLN	0	-0.005	-0.005	24.623	0.045	0.045	0.000	0.000	0.000	0.000
32	A	36	GLN	0	0.086	0.041	27.667	-0.029	-0.029	0.000	0.000	0.000	0.000
33	A	37	TRP	0	0.060	0.026	29.468	0.213	0.213	0.000	0.000	0.000	0.000
34	A	38	ARG	1	0.845	0.913	23.230	13.296	13.296	0.000	0.000	0.000	0.000
35	A	39	VAL	0	0.011	0.007	28.606	0.082	0.082	0.000	0.000	0.000	0.000
36	A	40	ILE	0	0.009	0.005	31.198	0.209	0.209	0.000	0.000	0.000	0.000
37	A	41	ARG	1	0.915	0.958	29.304	10.746	10.746	0.000	0.000	0.000	0.000
38	A	42	ILE	0	0.006	0.015	27.140	0.106	0.106	0.000	0.000	0.000	0.000
39	A	43	LEU	0	0.009	-0.004	31.575	0.194	0.194	0.000	0.000	0.000	0.000
40	A	44	ARG	1	0.826	0.917	35.109	8.369	8.369	0.000	0.000	0.000	0.000
41	A	45	GLN	0	-0.076	-0.034	31.390	0.090	0.090	0.000	0.000	0.000	0.000
42	A	46	GLN	0	-0.003	-0.017	29.206	0.119	0.119	0.000	0.000	0.000	0.000
43	A	47	GLY	0	0.032	0.041	34.856	0.163	0.163	0.000	0.000	0.000	0.000
44	A	48	GLU	-1	-0.967	-0.994	36.852	-7.933	-7.933	0.000	0.000	0.000	0.000
45	A	49	MET	0	-0.032	-0.002	31.427	-0.298	-0.298	0.000	0.000	0.000	0.000
46	A	50	GLU	-1	-0.782	-0.865	33.055	-9.687	-9.687	0.000	0.000	0.000	0.000
47	A	51	SER	0	-0.015	-0.030	33.258	-0.325	-0.325	0.000	0.000	0.000	0.000
48	A	52	TYR	0	-0.017	-0.032	29.103	-0.529	-0.529	0.000	0.000	0.000	0.000
49	A	53	GLN	0	-0.004	-0.006	28.686	-0.588	-0.588	0.000	0.000	0.000	0.000
50	A	54	LEU	0	0.049	0.017	28.720	-0.421	-0.421	0.000	0.000	0.000	0.000
51	A	55	ALA	0	-0.013	-0.015	27.178	-0.294	-0.294	0.000	0.000	0.000	0.000
52	A	56	ASN	0	-0.046	-0.033	24.528	-0.780	-0.780	0.000	0.000	0.000	0.000
53	A	57	GLN	0	-0.007	0.007	24.040	-0.792	-0.792	0.000	0.000	0.000	0.000
54	A	58	ALA	0	0.014	0.006	24.987	-0.313	-0.313	0.000	0.000	0.000	0.000
55	A	59	CYS	0	-0.046	-0.003	20.729	-0.533	-0.533	0.000	0.000	0.000	0.000
56	A	60	ILE	0	-0.024	-0.006	22.559	-0.203	-0.203	0.000	0.000	0.000	0.000
57	A	61	LEU	0	0.053	0.034	19.756	0.268	0.268	0.000	0.000	0.000	0.000
58	A	62	ARG	1	1.011	1.004	23.861	12.851	12.851	0.000	0.000	0.000	0.000
59	A	63	PRO	0	0.041	0.023	25.522	0.397	0.397	0.000	0.000	0.000	0.000
60	A	64	SER	0	-0.006	-0.010	26.045	0.273	0.273	0.000	0.000	0.000	0.000
61	A	65	MET	0	-0.004	-0.003	27.950	0.267	0.267	0.000	0.000	0.000	0.000
62	A	66	THR	0	0.008	0.006	29.619	0.416	0.416	0.000	0.000	0.000	0.000
63	A	67	GLY	0	0.037	0.022	31.840	0.351	0.351	0.000	0.000	0.000	0.000
64	A	68	VAL	0	-0.031	-0.021	29.062	0.256	0.256	0.000	0.000	0.000	0.000
65	A	69	LEU	0	0.008	-0.003	32.453	0.271	0.271	0.000	0.000	0.000	0.000
66	A	70	ALA	0	0.025	0.017	35.040	0.271	0.271	0.000	0.000	0.000	0.000
67	A	71	ARG	1	0.825	0.907	34.941	8.963	8.963	0.000	0.000	0.000	0.000
68	A	72	LEU	0	-0.004	-0.018	33.658	0.159	0.159	0.000	0.000	0.000	0.000
69	A	73	GLU	-1	-0.804	-0.861	37.735	-7.762	-7.762	0.000	0.000	0.000	0.000
70	A	74	ARG	1	0.883	0.924	39.729	8.123	8.123	0.000	0.000	0.000	0.000
71	A	75	ASP	-1	-0.773	-0.838	39.820	-7.835	-7.835	0.000	0.000	0.000	0.000
72	A	76	GLY	0	0.042	0.029	42.193	0.097	0.097	0.000	0.000	0.000	0.000
73	A	77	ILE	0	-0.044	-0.005	37.915	0.084	0.084	0.000	0.000	0.000	0.000
74	A	78	VAL	0	-0.008	-0.016	36.630	-0.095	-0.095	0.000	0.000	0.000	0.000
75	A	79	ARG	1	0.900	0.941	40.097	7.137	7.137	0.000	0.000	0.000	0.000
76	A	80	ARG	1	0.823	0.883	36.688	8.262	8.262	0.000	0.000	0.000	0.000
77	A	81	TRP	0	-0.011	-0.001	41.338	0.249	0.249	0.000	0.000	0.000	0.000
78	A	82	LYS	1	0.905	0.949	41.649	7.035	7.035	0.000	0.000	0.000	0.000
79	A	83	ALA	0	0.053	0.029	41.615	0.183	0.183	0.000	0.000	0.000	0.000
80	A	84	PRO	0	0.027	-0.004	43.647	0.043	0.043	0.000	0.000	0.000	0.000
81	A	85	LYS	1	0.952	0.971	43.527	7.490	7.490	0.000	0.000	0.000	0.000
82	A	86	ASP	-1	-0.820	-0.916	40.461	-8.037	-8.037	0.000	0.000	0.000	0.000
83	A	87	GLN	0	0.029	0.038	42.506	-0.197	-0.197	0.000	0.000	0.000	0.000
84	A	88	ARG	1	0.940	0.972	39.687	7.502	7.502	0.000	0.000	0.000	0.000
85	A	89	ARG	1	0.891	0.949	34.885	8.536	8.536	0.000	0.000	0.000	0.000
86	A	90	VAL	0	0.010	0.012	37.185	0.245	0.245	0.000	0.000	0.000	0.000
87	A	91	TYR	0	0.005	0.002	37.212	-0.344	-0.344	0.000	0.000	0.000	0.000
88	A	92	VAL	0	-0.018	-0.014	35.578	0.135	0.135	0.000	0.000	0.000	0.000
89	A	93	ASN	0	0.057	0.026	38.238	-0.076	-0.076	0.000	0.000	0.000	0.000
90	A	94	LEU	0	-0.012	0.001	37.001	0.039	0.039	0.000	0.000	0.000	0.000
91	A	95	THR	0	-0.028	-0.017	40.188	0.127	0.127	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.758	-0.886	43.270	-7.037	-7.037	0.000	0.000	0.000	0.000
93	A	97	LYS	1	0.903	0.952	43.502	7.265	7.265	0.000	0.000	0.000	0.000
94	A	98	GLY	0	0.038	0.009	40.745	-0.090	-0.090	0.000	0.000	0.000	0.000
95	A	99	GLN	0	0.032	0.016	40.235	-0.293	-0.293	0.000	0.000	0.000	0.000
96	A	100	GLN	0	0.071	0.037	41.984	-0.113	-0.113	0.000	0.000	0.000	0.000
97	A	101	CYS	0	-0.033	-0.015	38.574	-0.061	-0.061	0.000	0.000	0.000	0.000
98	A	102	PHE	0	0.001	-0.003	34.418	-0.164	-0.164	0.000	0.000	0.000	0.000
99	A	103	VAL	0	0.018	0.018	38.616	-0.140	-0.140	0.000	0.000	0.000	0.000
100	A	104	SER	0	-0.029	-0.014	40.849	-0.045	-0.045	0.000	0.000	0.000	0.000
101	A	105	MET	0	-0.018	0.006	35.311	-0.109	-0.109	0.000	0.000	0.000	0.000
102	A	106	SER	0	-0.058	-0.038	36.217	-0.148	-0.148	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.099	0.046	36.748	-0.142	-0.142	0.000	0.000	0.000	0.000
104	A	108	ASP	-1	-0.843	-0.894	36.461	-8.194	-8.194	0.000	0.000	0.000	0.000
105	A	109	MET	0	-0.077	-0.040	31.720	-0.367	-0.367	0.000	0.000	0.000	0.000
106	A	110	GLU	-1	-0.815	-0.893	32.757	-9.409	-9.409	0.000	0.000	0.000	0.000
107	A	111	LYS	1	0.870	0.914	34.240	7.994	7.994	0.000	0.000	0.000	0.000
108	A	112	ASN	0	-0.031	-0.006	30.618	0.009	0.009	0.000	0.000	0.000	0.000
109	A	113	TYR	0	0.033	0.004	26.962	-0.318	-0.318	0.000	0.000	0.000	0.000
110	A	114	GLN	0	-0.033	-0.019	30.108	-0.163	-0.163	0.000	0.000	0.000	0.000
111	A	115	ARG	1	0.958	0.979	31.168	8.952	8.952	0.000	0.000	0.000	0.000
112	A	116	ILE	0	-0.065	-0.029	25.036	-0.256	-0.256	0.000	0.000	0.000	0.000
113	A	117	GLN	0	-0.016	-0.014	26.821	-0.159	-0.159	0.000	0.000	0.000	0.000
114	A	118	GLU	-1	-0.892	-0.950	28.399	-9.260	-9.260	0.000	0.000	0.000	0.000
115	A	119	ARG	1	0.891	0.955	25.782	11.340	11.340	0.000	0.000	0.000	0.000
116	A	120	PHE	0	-0.082	-0.034	19.421	-0.557	-0.557	0.000	0.000	0.000	0.000
117	A	121	GLY	0	0.025	0.008	24.223	-0.258	-0.258	0.000	0.000	0.000	0.000
118	A	122	GLU	-1	-0.870	-0.948	25.920	-10.353	-10.353	0.000	0.000	0.000	0.000
119	A	123	GLU	-1	-0.832	-0.900	25.318	-11.260	-11.260	0.000	0.000	0.000	0.000
120	A	124	LYS	1	0.943	0.976	21.279	12.255	12.255	0.000	0.000	0.000	0.000
121	A	125	LEU	0	-0.012	-0.007	22.208	-0.645	-0.645	0.000	0.000	0.000	0.000
122	A	126	ALA	0	0.024	0.018	24.014	-0.335	-0.335	0.000	0.000	0.000	0.000
123	A	127	GLN	0	-0.032	-0.034	20.994	-0.787	-0.787	0.000	0.000	0.000	0.000
124	A	128	LEU	0	-0.033	-0.010	17.765	-0.663	-0.663	0.000	0.000	0.000	0.000
125	A	129	LEU	0	-0.034	-0.025	19.897	-0.602	-0.602	0.000	0.000	0.000	0.000
126	A	130	GLU	-1	-0.811	-0.895	22.084	-12.389	-12.389	0.000	0.000	0.000	0.000
127	A	131	LEU	0	0.009	0.006	16.540	-0.441	-0.441	0.000	0.000	0.000	0.000
128	A	132	LEU	0	-0.044	-0.023	16.327	-0.960	-0.960	0.000	0.000	0.000	0.000
129	A	133	ASN	0	-0.035	-0.049	18.663	-0.500	-0.500	0.000	0.000	0.000	0.000
130	A	134	GLU	-1	-0.841	-0.881	18.367	-13.490	-13.490	0.000	0.000	0.000	0.000
131	A	135	LEU	0	-0.019	-0.006	12.519	-0.426	-0.426	0.000	0.000	0.000	0.000
132	A	136	LYS	1	0.812	0.892	16.477	13.615	13.615	0.000	0.000	0.000	0.000
133	A	137	LYS	1	0.824	0.892	18.797	13.611	13.611	0.000	0.000	0.000	0.000
134	A	138	ILE	0	-0.014	0.006	12.325	0.143	0.143	0.000	0.000	0.000	0.000
135	A	139	LYS	1	0.914	0.965	16.170	15.135	15.135	0.000	0.000	0.000	0.000
136	A	140	PRO	0	0.004	0.012	16.000	1.205	1.205	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ARG)