FMO DATABASE

FMODB ID: 22V6R

Calculation Name: 4BI8-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BI8

Chain ID: B

ChEMBL ID:

UniProt ID: S4S1W3

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	OptH
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	162
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1650035.700253
FMO2-HF: Nuclear repulsion	1586290.19742
FMO2-HF: Total energy	-63745.502833
FMO2-MP2: Total energy	-63931.477993

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:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-6.6	-4.492	2.875	-1.848	-3.132	-0.013

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.013

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	3	PRO	0	0.045	0.046	2.362	-3.930	-2.724	2.710	-1.527	-2.388	-0.014
4	B	4	LEU	0	0.038	0.001	5.057	0.869	1.016	-0.001	-0.010	-0.135	0.000
5	B	5	TYR	0	-0.022	-0.039	7.009	0.081	0.081	0.000	0.000	0.000	0.000
6	B	6	ARG	1	0.905	0.950	10.322	0.745	0.745	0.000	0.000	0.000	0.000
7	B	7	GLN	0	0.075	0.061	8.796	0.172	0.172	0.000	0.000	0.000	0.000
8	B	8	LEU	0	0.019	0.027	9.589	0.159	0.159	0.000	0.000	0.000	0.000
9	B	9	LYS	1	0.844	0.892	11.458	0.714	0.714	0.000	0.000	0.000	0.000
10	B	10	SER	0	-0.066	-0.045	13.570	0.087	0.087	0.000	0.000	0.000	0.000
11	B	11	SER	0	-0.027	-0.019	12.622	0.030	0.030	0.000	0.000	0.000	0.000
12	B	12	HIS	0	-0.004	0.014	14.765	0.043	0.043	0.000	0.000	0.000	0.000
13	B	13	TYR	0	-0.038	-0.046	16.753	0.004	0.004	0.000	0.000	0.000	0.000
14	B	14	SER	0	0.025	-0.008	20.398	0.038	0.038	0.000	0.000	0.000	0.000
15	B	15	SER	0	-0.036	-0.052	22.570	0.014	0.014	0.000	0.000	0.000	0.000
16	B	16	ASP	-1	-0.834	-0.891	25.393	-0.193	-0.193	0.000	0.000	0.000	0.000
17	B	17	TYR	0	0.000	-0.029	27.566	-0.017	-0.017	0.000	0.000	0.000	0.000
18	B	18	SER	0	-0.068	-0.034	29.670	-0.001	-0.001	0.000	0.000	0.000	0.000
19	B	19	SER	0	0.017	0.021	23.664	-0.014	-0.014	0.000	0.000	0.000	0.000
20	B	20	PRO	0	0.008	-0.010	24.016	0.000	0.000	0.000	0.000	0.000	0.000
21	B	21	GLY	0	-0.012	-0.005	22.386	-0.015	-0.015	0.000	0.000	0.000	0.000
22	B	22	TYR	0	-0.074	-0.016	22.963	-0.011	-0.011	0.000	0.000	0.000	0.000
23	B	23	LEU	0	0.030	0.022	23.284	0.000	0.000	0.000	0.000	0.000	0.000
24	B	24	ALA	0	0.079	0.047	25.669	0.005	0.005	0.000	0.000	0.000	0.000
25	B	25	ALA	0	0.022	-0.012	26.370	-0.009	-0.009	0.000	0.000	0.000	0.000
26	B	26	GLU	-1	-0.900	-0.945	27.101	-0.134	-0.134	0.000	0.000	0.000	0.000
27	B	27	ALA	0	0.032	0.014	26.789	0.001	0.001	0.000	0.000	0.000	0.000
28	B	28	VAL	0	-0.030	-0.011	21.563	-0.013	-0.013	0.000	0.000	0.000	0.000
29	B	29	TYR	0	-0.030	-0.050	23.225	-0.006	-0.006	0.000	0.000	0.000	0.000
30	B	30	ALA	0	0.064	0.046	25.339	0.007	0.007	0.000	0.000	0.000	0.000
31	B	31	GLU	-1	-0.808	-0.865	19.446	-0.384	-0.384	0.000	0.000	0.000	0.000
32	B	32	ILE	0	-0.036	-0.017	19.678	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	33	GLY	0	-0.060	-0.043	22.536	0.023	0.023	0.000	0.000	0.000	0.000
34	B	34	TYR	0	-0.087	-0.081	23.754	0.027	0.027	0.000	0.000	0.000	0.000
35	B	35	GLU	-1	-0.881	-0.935	27.828	-0.099	-0.099	0.000	0.000	0.000	0.000
36	B	36	LEU	0	0.018	-0.005	29.339	0.006	0.006	0.000	0.000	0.000	0.000
37	B	37	ASP	-1	-0.817	-0.913	30.960	-0.085	-0.085	0.000	0.000	0.000	0.000
38	B	38	THR	0	-0.046	-0.026	32.778	0.010	0.010	0.000	0.000	0.000	0.000
39	B	39	LEU	0	-0.051	-0.024	27.153	0.008	0.008	0.000	0.000	0.000	0.000
40	B	40	LEU	0	-0.009	-0.010	31.523	0.008	0.008	0.000	0.000	0.000	0.000
41	B	41	LYS	1	0.944	0.978	33.610	0.064	0.064	0.000	0.000	0.000	0.000
42	B	42	GLN	0	-0.062	-0.010	30.808	0.003	0.003	0.000	0.000	0.000	0.000
43	B	43	ASN	0	-0.009	-0.013	31.289	0.003	0.003	0.000	0.000	0.000	0.000
44	B	44	PRO	0	0.113	0.051	32.115	-0.008	-0.008	0.000	0.000	0.000	0.000
45	B	45	GLY	0	0.040	0.024	30.311	-0.009	-0.009	0.000	0.000	0.000	0.000
46	B	46	TYR	0	-0.049	-0.021	25.746	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	47	ALA	0	0.043	0.030	27.691	-0.017	-0.017	0.000	0.000	0.000	0.000
48	B	48	ASN	0	-0.035	-0.013	26.875	-0.004	-0.004	0.000	0.000	0.000	0.000
49	B	49	THR	0	0.049	0.036	23.544	-0.006	-0.006	0.000	0.000	0.000	0.000
50	B	50	CYS	0	-0.013	0.025	21.272	-0.014	-0.014	0.000	0.000	0.000	0.000
51	B	51	ALA	0	0.060	0.025	18.609	-0.040	-0.040	0.000	0.000	0.000	0.000
52	B	52	VAL	0	0.007	0.017	17.899	-0.012	-0.012	0.000	0.000	0.000	0.000
53	B	53	ARG	1	0.800	0.865	18.083	0.238	0.238	0.000	0.000	0.000	0.000
54	B	54	MET	0	-0.010	0.006	13.893	-0.112	-0.112	0.000	0.000	0.000	0.000
55	B	55	SER	0	-0.008	-0.012	13.587	-0.056	-0.056	0.000	0.000	0.000	0.000
56	B	56	LEU	0	-0.004	-0.002	13.260	-0.043	-0.043	0.000	0.000	0.000	0.000
57	B	57	ALA	0	0.031	0.022	13.117	-0.077	-0.077	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.025	-0.009	8.918	-0.255	-0.255	0.000	0.000	0.000	0.000
59	B	59	LEU	0	-0.018	-0.006	8.660	-0.199	-0.199	0.000	0.000	0.000	0.000
60	B	60	LYS	1	0.826	0.914	10.085	0.447	0.447	0.000	0.000	0.000	0.000
61	B	61	THR	0	-0.078	-0.039	6.992	-0.183	-0.183	0.000	0.000	0.000	0.000
62	B	62	GLY	0	-0.014	0.002	5.593	-1.052	-1.052	0.000	0.000	0.000	0.000
63	B	63	ILE	0	-0.028	-0.008	4.738	0.415	0.538	-0.001	-0.012	-0.109	0.000
64	B	64	SER	0	-0.071	-0.035	6.169	0.085	0.085	0.000	0.000	0.000	0.000
65	B	65	PHE	0	-0.023	-0.016	8.639	0.167	0.167	0.000	0.000	0.000	0.000
66	B	66	LYS	1	0.925	0.947	11.879	-0.511	-0.511	0.000	0.000	0.000	0.000
67	B	67	GLY	0	0.064	0.036	15.609	-0.017	-0.017	0.000	0.000	0.000	0.000
68	B	68	ARG	1	0.851	0.906	18.030	-0.020	-0.020	0.000	0.000	0.000	0.000
69	B	69	LEU	0	-0.005	0.012	21.013	0.000	0.000	0.000	0.000	0.000	0.000
70	B	70	PRO	0	0.019	0.032	20.695	-0.014	-0.014	0.000	0.000	0.000	0.000
71	B	71	ILE	0	0.028	0.037	17.096	-0.014	-0.014	0.000	0.000	0.000	0.000
72	B	72	LYS	1	0.962	0.978	21.193	0.073	0.073	0.000	0.000	0.000	0.000
73	B	73	LYS	1	0.914	0.954	23.118	0.182	0.182	0.000	0.000	0.000	0.000
74	B	74	GLY	0	0.047	0.030	21.387	-0.013	-0.013	0.000	0.000	0.000	0.000
75	B	75	ALA	0	0.011	-0.002	16.842	0.023	0.023	0.000	0.000	0.000	0.000
76	B	76	TYR	0	0.042	0.019	12.284	0.015	0.015	0.000	0.000	0.000	0.000
77	B	77	LYS	1	0.986	0.998	16.941	0.144	0.144	0.000	0.000	0.000	0.000
78	B	78	GLY	0	-0.022	0.000	19.119	0.001	0.001	0.000	0.000	0.000	0.000
79	B	79	LYS	1	0.918	0.969	11.861	0.014	0.014	0.000	0.000	0.000	0.000
80	B	80	THR	0	-0.004	-0.010	15.940	0.004	0.004	0.000	0.000	0.000	0.000
81	B	81	ILE	0	0.031	0.015	16.026	-0.022	-0.022	0.000	0.000	0.000	0.000
82	B	82	GLU	-1	-0.785	-0.900	17.229	0.076	0.076	0.000	0.000	0.000	0.000
83	B	83	PRO	0	-0.015	-0.007	18.836	-0.027	-0.027	0.000	0.000	0.000	0.000
84	B	84	GLY	0	0.023	0.017	21.492	-0.009	-0.009	0.000	0.000	0.000	0.000
85	B	85	ALA	0	0.039	0.007	20.131	0.014	0.014	0.000	0.000	0.000	0.000
86	B	86	LYS	1	0.896	0.943	19.577	-0.087	-0.087	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.004	0.004	19.778	0.026	0.026	0.000	0.000	0.000	0.000
88	B	88	LEU	0	0.020	0.012	13.698	0.051	0.051	0.000	0.000	0.000	0.000
89	B	89	ALA	0	0.026	0.016	15.257	0.038	0.038	0.000	0.000	0.000	0.000
90	B	90	ASP	-1	-0.824	-0.929	15.600	0.197	0.197	0.000	0.000	0.000	0.000
91	B	91	GLN	0	-0.032	-0.009	14.051	0.152	0.152	0.000	0.000	0.000	0.000
92	B	92	LEU	0	0.014	0.010	10.069	0.143	0.143	0.000	0.000	0.000	0.000
93	B	93	HIS	0	0.017	0.059	11.170	0.130	0.130	0.000	0.000	0.000	0.000
94	B	94	ARG	1	0.921	0.950	13.400	-0.198	-0.198	0.000	0.000	0.000	0.000
95	B	95	SER	0	-0.063	-0.025	11.804	0.012	0.012	0.000	0.000	0.000	0.000
96	B	96	SER	0	0.008	-0.018	8.213	-0.012	-0.012	0.000	0.000	0.000	0.000
97	B	97	SER	0	0.005	0.003	2.808	-2.097	-1.503	0.168	-0.289	-0.474	0.001
98	B	98	PHE	0	0.015	-0.017	4.665	-0.655	-0.617	-0.001	-0.010	-0.026	0.000
99	B	99	GLY	0	-0.016	0.006	7.146	-0.066	-0.066	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.946	0.965	9.348	-0.788	-0.788	0.000	0.000	0.000	0.000
101	B	101	ALA	0	0.008	0.010	12.921	-0.023	-0.023	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.930	0.959	14.826	-0.091	-0.091	0.000	0.000	0.000	0.000
103	B	103	ILE	0	0.002	0.000	17.267	-0.033	-0.033	0.000	0.000	0.000	0.000
104	B	104	PHE	0	-0.008	0.004	19.414	0.009	0.009	0.000	0.000	0.000	0.000
105	B	105	PHE	0	0.044	0.003	23.672	-0.006	-0.006	0.000	0.000	0.000	0.000
106	B	106	ASN	0	0.024	0.026	27.123	-0.010	-0.010	0.000	0.000	0.000	0.000
107	B	107	ALA	0	0.062	0.026	27.092	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.076	0.038	27.014	-0.009	-0.009	0.000	0.000	0.000	0.000
109	B	109	ASP	-1	-0.867	-0.952	25.914	0.010	0.010	0.000	0.000	0.000	0.000
110	B	110	ALA	0	-0.032	-0.037	23.055	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	111	GLU	-1	-0.922	-0.957	22.482	-0.107	-0.107	0.000	0.000	0.000	0.000
112	B	112	LYS	1	0.897	0.985	23.699	-0.024	-0.024	0.000	0.000	0.000	0.000
113	B	113	GLY	0	-0.098	-0.055	21.722	0.003	0.003	0.000	0.000	0.000	0.000
114	B	114	ILE	0	-0.036	-0.021	17.669	0.001	0.001	0.000	0.000	0.000	0.000
115	B	115	GLY	0	0.013	0.014	18.791	-0.020	-0.020	0.000	0.000	0.000	0.000
116	B	116	ASN	0	-0.029	-0.020	18.904	-0.026	-0.026	0.000	0.000	0.000	0.000
117	B	117	LYS	1	0.931	0.982	14.651	0.066	0.066	0.000	0.000	0.000	0.000
118	B	118	LYS	1	0.984	0.994	12.236	0.738	0.738	0.000	0.000	0.000	0.000
119	B	119	GLY	0	-0.025	-0.017	11.854	-0.053	-0.053	0.000	0.000	0.000	0.000
120	B	120	VAL	0	0.009	0.017	11.535	0.007	0.007	0.000	0.000	0.000	0.000
121	B	121	VAL	0	0.002	0.006	13.996	0.077	0.077	0.000	0.000	0.000	0.000
122	B	122	PHE	0	-0.007	-0.018	17.514	-0.007	-0.007	0.000	0.000	0.000	0.000
123	B	123	PHE	0	0.031	0.018	19.626	0.019	0.019	0.000	0.000	0.000	0.000
124	B	124	ASN	0	-0.018	-0.026	23.085	-0.004	-0.004	0.000	0.000	0.000	0.000
125	B	125	LYS	1	0.909	0.937	24.665	-0.028	-0.028	0.000	0.000	0.000	0.000
126	B	126	ILE	0	0.044	0.029	26.191	0.002	0.002	0.000	0.000	0.000	0.000
127	B	127	THR	0	-0.019	-0.005	29.739	0.004	0.004	0.000	0.000	0.000	0.000
128	B	128	ASN	0	-0.006	-0.018	33.502	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	129	TYR	0	-0.022	0.007	27.474	-0.005	-0.005	0.000	0.000	0.000	0.000
130	B	130	ASP	-1	-0.894	-0.928	31.527	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	131	GLY	0	-0.047	-0.037	27.708	0.003	0.003	0.000	0.000	0.000	0.000
132	B	132	GLY	0	-0.033	-0.024	24.432	0.003	0.003	0.000	0.000	0.000	0.000
133	B	133	HIS	0	-0.029	-0.023	22.947	0.013	0.013	0.000	0.000	0.000	0.000
134	B	134	ILE	0	-0.010	-0.013	15.335	0.014	0.014	0.000	0.000	0.000	0.000
135	B	135	ASP	-1	-0.737	-0.862	18.489	-0.347	-0.347	0.000	0.000	0.000	0.000
136	B	136	LEU	0	-0.057	-0.026	13.331	-0.036	-0.036	0.000	0.000	0.000	0.000
137	B	137	ILE	0	0.024	0.010	16.068	0.049	0.049	0.000	0.000	0.000	0.000
138	B	138	GLU	-1	-0.753	-0.867	16.210	-0.599	-0.599	0.000	0.000	0.000	0.000
139	B	139	PRO	0	-0.002	0.012	17.915	0.028	0.028	0.000	0.000	0.000	0.000
140	B	140	GLU	-1	-0.935	-0.972	21.055	-0.285	-0.285	0.000	0.000	0.000	0.000
141	B	141	ASN	0	0.009	0.007	23.938	0.020	0.020	0.000	0.000	0.000	0.000
142	B	142	SER	0	-0.061	-0.039	25.252	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	143	LEU	0	0.023	0.022	26.019	0.017	0.017	0.000	0.000	0.000	0.000
144	B	144	LEU	0	-0.010	-0.001	20.189	-0.026	-0.026	0.000	0.000	0.000	0.000
145	B	145	THR	0	0.043	0.026	21.929	0.019	0.019	0.000	0.000	0.000	0.000
146	B	146	CYS	0	-0.085	-0.045	20.545	-0.038	-0.038	0.000	0.000	0.000	0.000
147	B	147	HIS	0	-0.062	-0.046	18.824	0.017	0.017	0.000	0.000	0.000	0.000
148	B	148	SER	0	-0.021	0.018	20.926	0.013	0.013	0.000	0.000	0.000	0.000
149	B	149	HIS	0	0.071	0.024	23.443	0.021	0.021	0.000	0.000	0.000	0.000
150	B	151	TYR	0	0.015	0.008	25.044	0.015	0.015	0.000	0.000	0.000	0.000
151	B	152	PHE	0	0.102	0.022	22.781	0.014	0.014	0.000	0.000	0.000	0.000
152	B	153	ASN	0	0.013	0.013	27.506	0.004	0.004	0.000	0.000	0.000	0.000
153	B	154	CYS	0	-0.074	-0.032	26.620	0.002	0.002	0.000	0.000	0.000	0.000
154	B	155	LYS	1	0.929	0.972	28.351	-0.011	-0.011	0.000	0.000	0.000	0.000
155	B	156	GLU	-1	-0.842	-0.915	23.917	0.078	0.078	0.000	0.000	0.000	0.000
156	B	157	VAL	0	0.005	0.012	20.861	-0.014	-0.014	0.000	0.000	0.000	0.000
157	B	158	TRP	0	-0.095	-0.046	17.199	0.028	0.028	0.000	0.000	0.000	0.000
158	B	159	PHE	0	0.016	0.004	14.590	-0.032	-0.032	0.000	0.000	0.000	0.000
159	B	160	TRP	0	-0.033	-0.013	10.722	0.019	0.019	0.000	0.000	0.000	0.000
160	B	161	GLU	-1	-0.916	-0.960	11.207	-0.325	-0.325	0.000	0.000	0.000	0.000
161	B	162	LEU	0	-0.059	-0.046	7.505	-0.030	-0.030	0.000	0.000	0.000	0.000
162	B	163	SER	0	0.034	0.026	6.896	0.070	0.070	0.000	0.000	0.000	0.000

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