FMO DATABASE

FMODB ID: ZY43N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1655057.241452
FMO2-HF: Nuclear repulsion	1591310.623006
FMO2-HF: Total energy	-63746.618445
FMO2-MP2: Total energy	-63932.612378

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.
-2.236	1.242	1.016	-1.715	-2.778	-0.003

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 : 0.051 / q_NPA : 0.027

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	0.030	0.029	2.785	-3.728	-1.143	0.917	-1.485	-2.017	-0.003
4	B	4	LEU	0	0.046	0.008	5.109	0.703	0.866	-0.001	-0.009	-0.153	0.000
5	B	5	TYR	0	-0.045	-0.046	7.033	0.099	0.099	0.000	0.000	0.000	0.000
6	B	6	ARG	1	0.872	0.913	10.448	0.746	0.746	0.000	0.000	0.000	0.000
7	B	7	GLN	0	0.026	0.045	8.747	0.190	0.190	0.000	0.000	0.000	0.000
8	B	8	LEU	0	0.026	0.018	9.759	0.130	0.130	0.000	0.000	0.000	0.000
9	B	9	LYS	1	0.879	0.920	11.535	0.788	0.788	0.000	0.000	0.000	0.000
10	B	10	SER	0	-0.062	-0.035	13.533	0.110	0.110	0.000	0.000	0.000	0.000
11	B	11	SER	0	-0.021	-0.015	12.583	0.041	0.041	0.000	0.000	0.000	0.000
12	B	12	HIS	0	-0.023	-0.011	14.699	0.021	0.021	0.000	0.000	0.000	0.000
13	B	13	TYR	0	-0.009	-0.023	16.907	0.032	0.032	0.000	0.000	0.000	0.000
14	B	14	SER	0	0.039	0.006	20.589	0.022	0.022	0.000	0.000	0.000	0.000
15	B	15	SER	0	-0.019	-0.042	22.873	0.020	0.020	0.000	0.000	0.000	0.000
16	B	16	ASP	-1	-0.824	-0.889	25.707	-0.288	-0.288	0.000	0.000	0.000	0.000
17	B	17	TYR	0	-0.026	-0.028	27.952	-0.009	-0.009	0.000	0.000	0.000	0.000
18	B	18	SER	0	-0.056	-0.041	30.086	0.013	0.013	0.000	0.000	0.000	0.000
19	B	19	SER	0	0.033	0.032	23.763	-0.004	-0.004	0.000	0.000	0.000	0.000
20	B	20	PRO	0	-0.017	-0.020	23.908	0.005	0.005	0.000	0.000	0.000	0.000
21	B	21	GLY	0	0.010	0.006	22.340	-0.011	-0.011	0.000	0.000	0.000	0.000
22	B	22	TYR	0	-0.068	-0.019	23.183	-0.023	-0.023	0.000	0.000	0.000	0.000
23	B	23	LEU	0	0.002	0.006	23.517	0.005	0.005	0.000	0.000	0.000	0.000
24	B	24	ALA	0	0.086	0.052	25.998	-0.007	-0.007	0.000	0.000	0.000	0.000
25	B	25	ALA	0	0.009	-0.021	26.460	-0.011	-0.011	0.000	0.000	0.000	0.000
26	B	26	GLU	-1	-0.902	-0.951	26.951	-0.205	-0.205	0.000	0.000	0.000	0.000
27	B	27	ALA	0	0.043	0.020	26.993	0.001	0.001	0.000	0.000	0.000	0.000
28	B	28	VAL	0	-0.024	-0.004	21.497	-0.015	-0.015	0.000	0.000	0.000	0.000
29	B	29	TYR	0	-0.031	-0.048	23.294	-0.020	-0.020	0.000	0.000	0.000	0.000
30	B	30	ALA	0	0.056	0.040	25.415	0.009	0.009	0.000	0.000	0.000	0.000
31	B	31	GLU	-1	-0.822	-0.870	19.304	-0.480	-0.480	0.000	0.000	0.000	0.000
32	B	32	ILE	0	0.001	-0.004	19.726	0.015	0.015	0.000	0.000	0.000	0.000
33	B	33	GLY	0	-0.027	-0.022	22.545	0.021	0.021	0.000	0.000	0.000	0.000
34	B	34	TYR	0	-0.062	-0.070	23.893	0.030	0.030	0.000	0.000	0.000	0.000
35	B	35	GLU	-1	-0.775	-0.857	28.065	-0.159	-0.159	0.000	0.000	0.000	0.000
36	B	36	LEU	0	0.016	0.000	29.179	-0.002	-0.002	0.000	0.000	0.000	0.000
37	B	37	ASP	-1	-0.748	-0.860	30.885	-0.143	-0.143	0.000	0.000	0.000	0.000
38	B	38	THR	0	-0.054	-0.045	32.983	0.011	0.011	0.000	0.000	0.000	0.000
39	B	39	LEU	0	-0.058	-0.027	27.038	0.004	0.004	0.000	0.000	0.000	0.000
40	B	40	LEU	0	-0.037	-0.023	31.303	0.002	0.002	0.000	0.000	0.000	0.000
41	B	41	LYS	1	0.831	0.897	33.543	0.142	0.142	0.000	0.000	0.000	0.000
42	B	42	GLN	0	-0.056	-0.014	30.642	0.003	0.003	0.000	0.000	0.000	0.000
43	B	43	ASN	0	-0.010	-0.017	30.962	0.000	0.000	0.000	0.000	0.000	0.000
44	B	44	PRO	0	0.092	0.045	31.741	-0.014	-0.014	0.000	0.000	0.000	0.000
45	B	45	GLY	0	0.044	0.029	30.049	-0.011	-0.011	0.000	0.000	0.000	0.000
46	B	46	TYR	0	-0.051	-0.023	25.696	-0.018	-0.018	0.000	0.000	0.000	0.000
47	B	47	ALA	0	0.080	0.052	27.395	-0.021	-0.021	0.000	0.000	0.000	0.000
48	B	48	ASN	0	-0.021	0.011	26.354	-0.005	-0.005	0.000	0.000	0.000	0.000
49	B	49	THR	0	0.000	-0.010	23.633	-0.028	-0.028	0.000	0.000	0.000	0.000
50	B	50	CYS	0	-0.030	0.007	21.466	-0.033	-0.033	0.000	0.000	0.000	0.000
51	B	51	ALA	0	0.065	0.027	18.608	-0.065	-0.065	0.000	0.000	0.000	0.000
52	B	52	VAL	0	-0.006	0.011	17.785	-0.054	-0.054	0.000	0.000	0.000	0.000
53	B	53	ARG	1	0.819	0.891	18.042	0.375	0.375	0.000	0.000	0.000	0.000
54	B	54	MET	0	0.000	0.014	13.915	-0.143	-0.143	0.000	0.000	0.000	0.000
55	B	55	SER	0	-0.021	-0.020	13.580	-0.125	-0.125	0.000	0.000	0.000	0.000
56	B	56	LEU	0	-0.015	-0.013	13.361	-0.082	-0.082	0.000	0.000	0.000	0.000
57	B	57	ALA	0	0.035	0.027	13.381	-0.048	-0.048	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.026	-0.001	8.644	-0.262	-0.262	0.000	0.000	0.000	0.000
59	B	59	LEU	0	-0.034	-0.014	8.885	-0.232	-0.232	0.000	0.000	0.000	0.000
60	B	60	LYS	1	0.799	0.888	10.602	0.609	0.609	0.000	0.000	0.000	0.000
61	B	61	THR	0	-0.050	-0.036	7.172	-0.157	-0.157	0.000	0.000	0.000	0.000
62	B	62	GLY	0	-0.007	0.010	5.929	-0.832	-0.832	0.000	0.000	0.000	0.000
63	B	63	ILE	0	-0.045	-0.021	3.969	-0.151	0.024	-0.001	-0.031	-0.143	0.000
64	B	64	SER	0	-0.041	-0.017	5.840	0.607	0.607	0.000	0.000	0.000	0.000
65	B	65	PHE	0	-0.036	-0.023	7.966	-0.016	-0.016	0.000	0.000	0.000	0.000
66	B	66	LYS	1	0.968	0.984	11.056	0.138	0.138	0.000	0.000	0.000	0.000
67	B	67	GLY	0	0.022	0.011	14.865	-0.048	-0.048	0.000	0.000	0.000	0.000
68	B	68	ARG	1	0.865	0.900	17.851	0.257	0.257	0.000	0.000	0.000	0.000
69	B	69	LEU	0	0.005	0.022	20.574	0.023	0.023	0.000	0.000	0.000	0.000
70	B	70	PRO	0	0.023	0.024	20.441	-0.037	-0.037	0.000	0.000	0.000	0.000
71	B	71	ILE	0	0.012	0.023	17.088	0.010	0.010	0.000	0.000	0.000	0.000
72	B	72	LYS	1	0.923	0.974	21.081	0.202	0.202	0.000	0.000	0.000	0.000
73	B	73	LYS	1	0.840	0.918	23.121	0.258	0.258	0.000	0.000	0.000	0.000
74	B	74	GLY	0	0.098	0.049	21.085	-0.027	-0.027	0.000	0.000	0.000	0.000
75	B	75	ALA	0	0.001	-0.009	16.806	0.024	0.024	0.000	0.000	0.000	0.000
76	B	76	TYR	0	0.045	0.019	12.564	0.013	0.013	0.000	0.000	0.000	0.000
77	B	77	LYS	1	0.916	0.957	16.996	0.164	0.164	0.000	0.000	0.000	0.000
78	B	78	GLY	0	0.004	0.009	19.082	0.016	0.016	0.000	0.000	0.000	0.000
79	B	79	LYS	1	0.912	0.972	12.611	0.248	0.248	0.000	0.000	0.000	0.000
80	B	80	THR	0	-0.015	-0.011	15.517	0.043	0.043	0.000	0.000	0.000	0.000
81	B	81	ILE	0	0.022	0.012	15.604	-0.075	-0.075	0.000	0.000	0.000	0.000
82	B	82	GLU	-1	-0.750	-0.864	17.023	-0.223	-0.223	0.000	0.000	0.000	0.000
83	B	83	PRO	0	-0.004	-0.002	18.638	-0.035	-0.035	0.000	0.000	0.000	0.000
84	B	84	GLY	0	0.031	0.015	21.206	0.013	0.013	0.000	0.000	0.000	0.000
85	B	85	ALA	0	0.024	-0.001	19.612	-0.017	-0.017	0.000	0.000	0.000	0.000
86	B	86	LYS	1	0.878	0.943	19.039	0.201	0.201	0.000	0.000	0.000	0.000
87	B	87	LEU	0	0.014	0.006	19.479	0.001	0.001	0.000	0.000	0.000	0.000
88	B	88	LEU	0	-0.011	0.001	13.313	0.009	0.009	0.000	0.000	0.000	0.000
89	B	89	ALA	0	0.048	0.024	14.632	-0.056	-0.056	0.000	0.000	0.000	0.000
90	B	90	ASP	-1	-0.778	-0.886	15.707	-0.218	-0.218	0.000	0.000	0.000	0.000
91	B	91	GLN	0	-0.039	-0.031	12.998	0.047	0.047	0.000	0.000	0.000	0.000
92	B	92	LEU	0	-0.006	0.005	9.781	0.012	0.012	0.000	0.000	0.000	0.000
93	B	93	HIS	0	0.016	0.048	11.435	-0.044	-0.044	0.000	0.000	0.000	0.000
94	B	94	ARG	1	0.831	0.894	13.683	0.220	0.220	0.000	0.000	0.000	0.000
95	B	95	SER	0	-0.060	-0.030	11.882	0.109	0.109	0.000	0.000	0.000	0.000
96	B	96	SER	0	0.006	-0.001	7.890	-0.170	-0.170	0.000	0.000	0.000	0.000
97	B	97	SER	0	0.017	0.008	3.038	0.603	1.156	0.102	-0.181	-0.474	0.000
98	B	98	PHE	0	0.033	-0.006	4.949	-0.475	-0.473	-0.001	-0.009	0.009	0.000
99	B	99	GLY	0	0.002	0.014	7.520	0.171	0.171	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.960	0.972	9.459	-0.140	-0.140	0.000	0.000	0.000	0.000
101	B	101	ALA	0	-0.020	0.001	13.242	-0.046	-0.046	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.852	0.901	14.340	0.441	0.441	0.000	0.000	0.000	0.000
103	B	103	ILE	0	-0.002	-0.005	17.524	-0.044	-0.044	0.000	0.000	0.000	0.000
104	B	104	PHE	0	0.002	0.009	19.438	0.023	0.023	0.000	0.000	0.000	0.000
105	B	105	PHE	0	0.040	0.009	24.131	-0.014	-0.014	0.000	0.000	0.000	0.000
106	B	106	ASN	0	-0.001	-0.009	27.568	0.006	0.006	0.000	0.000	0.000	0.000
107	B	107	ALA	0	0.041	0.030	27.362	-0.013	-0.013	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.106	0.049	27.016	-0.015	-0.015	0.000	0.000	0.000	0.000
109	B	109	ASP	-1	-0.849	-0.915	25.935	-0.149	-0.149	0.000	0.000	0.000	0.000
110	B	110	ALA	0	-0.009	-0.012	22.955	-0.011	-0.011	0.000	0.000	0.000	0.000
111	B	111	GLU	-1	-0.933	-0.966	22.442	-0.248	-0.248	0.000	0.000	0.000	0.000
112	B	112	LYS	1	0.868	0.935	23.534	0.140	0.140	0.000	0.000	0.000	0.000
113	B	113	GLY	0	-0.022	-0.002	21.634	0.004	0.004	0.000	0.000	0.000	0.000
114	B	114	ILE	0	-0.042	-0.014	17.760	-0.019	-0.019	0.000	0.000	0.000	0.000
115	B	115	GLY	0	0.039	0.024	18.888	-0.015	-0.015	0.000	0.000	0.000	0.000
116	B	116	ASN	0	-0.006	-0.006	19.148	-0.017	-0.017	0.000	0.000	0.000	0.000
117	B	117	LYS	1	0.804	0.901	14.786	0.311	0.311	0.000	0.000	0.000	0.000
118	B	118	LYS	1	0.964	0.986	11.547	0.932	0.932	0.000	0.000	0.000	0.000
119	B	119	GLY	0	-0.008	-0.021	12.041	-0.078	-0.078	0.000	0.000	0.000	0.000
120	B	120	VAL	0	0.020	0.021	11.867	0.039	0.039	0.000	0.000	0.000	0.000
121	B	121	VAL	0	-0.012	-0.001	14.424	0.061	0.061	0.000	0.000	0.000	0.000
122	B	122	PHE	0	-0.006	-0.017	17.888	-0.009	-0.009	0.000	0.000	0.000	0.000
123	B	123	PHE	0	0.022	0.025	19.869	0.021	0.021	0.000	0.000	0.000	0.000
124	B	124	ASN	0	-0.020	-0.047	23.691	0.001	0.001	0.000	0.000	0.000	0.000
125	B	125	LYS	1	0.830	0.898	25.175	0.179	0.179	0.000	0.000	0.000	0.000
126	B	126	ILE	0	0.020	0.019	26.085	0.012	0.012	0.000	0.000	0.000	0.000
127	B	127	THR	0	-0.011	-0.003	29.883	0.011	0.011	0.000	0.000	0.000	0.000
128	B	128	ASN	0	-0.018	-0.016	33.696	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	129	TYR	0	0.002	0.010	27.119	-0.004	-0.004	0.000	0.000	0.000	0.000
130	B	130	ASP	-1	-0.834	-0.893	31.013	-0.159	-0.159	0.000	0.000	0.000	0.000
131	B	131	GLY	0	0.006	-0.010	27.431	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	132	GLY	0	-0.013	-0.014	24.435	0.010	0.010	0.000	0.000	0.000	0.000
133	B	133	HIS	0	-0.020	-0.011	22.993	0.014	0.014	0.000	0.000	0.000	0.000
134	B	134	ILE	0	-0.016	-0.023	15.346	0.002	0.002	0.000	0.000	0.000	0.000
135	B	135	ASP	-1	-0.735	-0.858	18.557	-0.548	-0.548	0.000	0.000	0.000	0.000
136	B	136	LEU	0	-0.039	-0.014	13.748	-0.088	-0.088	0.000	0.000	0.000	0.000
137	B	137	ILE	0	0.014	0.003	16.378	0.079	0.079	0.000	0.000	0.000	0.000
138	B	138	GLU	-1	-0.727	-0.840	16.347	-0.768	-0.768	0.000	0.000	0.000	0.000
139	B	139	PRO	0	0.009	0.017	17.952	0.033	0.033	0.000	0.000	0.000	0.000
140	B	140	GLU	-1	-0.887	-0.946	21.034	-0.375	-0.375	0.000	0.000	0.000	0.000
141	B	141	ASN	0	0.005	0.000	23.961	0.031	0.031	0.000	0.000	0.000	0.000
142	B	142	SER	0	-0.058	-0.040	26.128	0.013	0.013	0.000	0.000	0.000	0.000
143	B	143	LEU	0	0.017	0.031	25.993	0.015	0.015	0.000	0.000	0.000	0.000
144	B	144	LEU	0	-0.021	-0.009	20.575	-0.029	-0.029	0.000	0.000	0.000	0.000
145	B	145	THR	0	0.002	0.004	21.740	0.017	0.017	0.000	0.000	0.000	0.000
146	B	146	CYS	0	-0.060	-0.036	20.903	-0.082	-0.082	0.000	0.000	0.000	0.000
147	B	147	HIS	0	-0.057	-0.023	19.051	0.062	0.062	0.000	0.000	0.000	0.000
148	B	148	SER	0	0.001	0.020	21.473	0.024	0.024	0.000	0.000	0.000	0.000
149	B	149	HIS	0	0.030	0.007	24.028	0.045	0.045	0.000	0.000	0.000	0.000
150	B	151	TYR	0	0.017	0.001	25.388	0.028	0.028	0.000	0.000	0.000	0.000
151	B	152	PHE	0	0.100	0.023	22.912	0.005	0.005	0.000	0.000	0.000	0.000
152	B	153	ASN	0	0.016	0.020	27.714	0.002	0.002	0.000	0.000	0.000	0.000
153	B	154	CYS	0	-0.092	-0.039	27.018	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	155	LYS	1	0.911	0.957	28.686	0.169	0.169	0.000	0.000	0.000	0.000
155	B	156	GLU	-1	-0.809	-0.884	24.260	-0.187	-0.187	0.000	0.000	0.000	0.000
156	B	157	VAL	0	-0.018	0.000	21.106	-0.020	-0.020	0.000	0.000	0.000	0.000
157	B	158	TRP	0	-0.070	-0.047	17.516	0.008	0.008	0.000	0.000	0.000	0.000
158	B	159	PHE	0	0.012	0.000	14.880	-0.049	-0.049	0.000	0.000	0.000	0.000
159	B	160	TRP	0	-0.027	-0.014	11.097	0.027	0.027	0.000	0.000	0.000	0.000
160	B	161	GLU	-1	-0.794	-0.883	11.278	-0.592	-0.592	0.000	0.000	0.000	0.000
161	B	162	LEU	0	-0.029	-0.020	7.583	-0.159	-0.159	0.000	0.000	0.000	0.000
162	B	163	SER	0	0.033	0.020	6.105	0.173	0.173	0.000	0.000	0.000	0.000

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