FMO DATABASE

FMODB ID: Z6MRN

Calculation Name: 4B93-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4B93

Chain ID: A

ChEMBL ID:

UniProt ID: Q96NW4

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:

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	157
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1616372.694429
FMO2-HF: Nuclear repulsion	1553245.741563
FMO2-HF: Total energy	-63126.952866
FMO2-MP2: Total energy	-63310.318192

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:0:SER)

Summations of interaction energy for fragment #1(A:0:SER)

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.
-7.275	-3.934	2.725	-2.342	-3.722	0.014

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / 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	A	2	ALA	0	0.098	0.057	3.805	-0.078	1.301	-0.015	-0.542	-0.822	0.003
4	A	3	ILE	0	-0.029	-0.004	5.196	1.255	1.348	-0.001	-0.003	-0.088	0.000
5	A	4	LEU	0	-0.043	-0.013	4.887	0.075	0.075	0.000	0.000	0.000	0.000
6	A	5	PHE	0	0.001	-0.021	8.041	0.245	0.245	0.000	0.000	0.000	0.000
7	A	6	ALA	0	0.002	-0.008	11.784	-0.074	-0.074	0.000	0.000	0.000	0.000
8	A	7	VAL	0	0.003	-0.006	14.912	0.058	0.058	0.000	0.000	0.000	0.000
9	A	8	VAL	0	0.013	0.016	18.570	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	9	ALA	0	0.014	0.011	21.939	0.023	0.023	0.000	0.000	0.000	0.000
11	A	10	ARG	1	0.875	0.954	24.755	0.073	0.073	0.000	0.000	0.000	0.000
12	A	11	GLY	0	-0.007	0.003	28.311	0.011	0.011	0.000	0.000	0.000	0.000
13	A	12	THR	0	0.059	0.014	26.799	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	13	THR	0	-0.029	-0.004	26.803	0.009	0.009	0.000	0.000	0.000	0.000
15	A	14	ILE	0	0.019	0.009	21.016	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	15	LEU	0	-0.009	-0.002	24.198	0.012	0.012	0.000	0.000	0.000	0.000
17	A	16	ALA	0	-0.014	-0.027	20.934	0.007	0.007	0.000	0.000	0.000	0.000
18	A	17	LYS	1	0.940	0.990	17.508	0.026	0.026	0.000	0.000	0.000	0.000
19	A	18	HIS	0	0.023	-0.006	10.676	0.055	0.055	0.000	0.000	0.000	0.000
20	A	19	ALA	0	-0.002	0.020	11.304	-0.068	-0.068	0.000	0.000	0.000	0.000
21	A	20	TRP	0	-0.020	-0.015	2.810	-1.175	-0.010	0.262	-0.621	-0.806	-0.001
22	A	21	CYS	0	-0.011	0.009	6.791	0.157	0.157	0.000	0.000	0.000	0.000
23	A	22	GLY	0	0.053	0.048	8.874	-0.225	-0.225	0.000	0.000	0.000	0.000
24	A	23	GLY	0	0.084	0.017	10.916	0.171	0.171	0.000	0.000	0.000	0.000
25	A	24	ASN	0	-0.017	0.031	13.198	-0.042	-0.042	0.000	0.000	0.000	0.000
26	A	25	PHE	0	0.024	0.000	9.300	-0.084	-0.084	0.000	0.000	0.000	0.000
27	A	26	LEU	0	0.017	-0.001	15.350	-0.046	-0.046	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.881	-0.926	18.898	0.096	0.096	0.000	0.000	0.000	0.000
29	A	28	VAL	0	0.047	0.015	16.227	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	29	THR	0	-0.037	-0.037	16.980	-0.040	-0.040	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.974	-0.983	19.305	-0.054	-0.054	0.000	0.000	0.000	0.000
32	A	31	GLN	0	0.024	0.025	22.198	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	32	ILE	0	-0.053	-0.022	17.837	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	33	LEU	0	-0.018	-0.022	22.238	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	34	ALA	0	-0.011	-0.001	24.438	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	35	LYS	1	0.865	0.938	24.741	0.053	0.053	0.000	0.000	0.000	0.000
37	A	36	ILE	0	-0.078	-0.017	22.816	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	37	PRO	0	-0.003	0.006	27.266	0.007	0.007	0.000	0.000	0.000	0.000
39	A	38	SER	0	0.001	-0.022	29.526	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	39	GLU	-1	-0.887	-0.933	31.661	-0.092	-0.092	0.000	0.000	0.000	0.000
41	A	40	ASN	0	0.043	0.011	30.114	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	41	ASN	0	-0.062	-0.032	27.152	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	42	LYS	1	0.872	0.924	23.578	0.217	0.217	0.000	0.000	0.000	0.000
44	A	43	LEU	0	-0.053	-0.014	22.513	0.017	0.017	0.000	0.000	0.000	0.000
45	A	44	THR	0	0.053	-0.008	17.241	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	45	TYR	0	-0.037	-0.032	18.287	0.038	0.038	0.000	0.000	0.000	0.000
47	A	46	SER	0	-0.009	-0.008	16.402	-0.054	-0.054	0.000	0.000	0.000	0.000
48	A	47	HIS	0	-0.027	-0.033	15.488	0.017	0.017	0.000	0.000	0.000	0.000
49	A	48	GLY	0	0.016	0.018	14.313	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	49	ASN	0	0.005	0.010	10.420	-0.055	-0.055	0.000	0.000	0.000	0.000
51	A	50	TYR	0	0.012	0.004	7.323	-0.099	-0.099	0.000	0.000	0.000	0.000
52	A	51	LEU	0	-0.023	-0.008	11.382	0.095	0.095	0.000	0.000	0.000	0.000
53	A	52	PHE	0	0.001	-0.013	12.834	-0.051	-0.051	0.000	0.000	0.000	0.000
54	A	53	HIS	0	0.082	0.080	13.662	0.112	0.112	0.000	0.000	0.000	0.000
55	A	54	TYR	0	-0.001	-0.021	17.476	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	55	ILE	0	-0.013	-0.011	20.299	0.013	0.013	0.000	0.000	0.000	0.000
57	A	56	CYS	0	-0.058	-0.013	23.331	0.002	0.002	0.000	0.000	0.000	0.000
58	A	57	GLN	0	-0.011	-0.023	26.431	0.004	0.004	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.890	-0.949	29.030	-0.117	-0.117	0.000	0.000	0.000	0.000
60	A	59	ARG	1	0.882	0.922	30.740	0.088	0.088	0.000	0.000	0.000	0.000
61	A	60	ILE	0	-0.058	-0.009	25.582	0.005	0.005	0.000	0.000	0.000	0.000
62	A	61	VAL	0	0.028	0.013	22.075	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	62	TYR	0	0.008	0.004	20.884	0.002	0.002	0.000	0.000	0.000	0.000
64	A	63	LEU	0	0.026	0.005	16.391	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	64	CYS	0	-0.041	-0.026	13.208	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	65	ILE	0	-0.001	0.013	10.328	0.054	0.054	0.000	0.000	0.000	0.000
67	A	66	THR	0	-0.032	-0.054	8.415	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	67	ASP	-1	-0.773	-0.900	4.143	-2.934	-2.824	-0.001	-0.037	-0.071	0.000
69	A	68	ASP	-1	-0.935	-0.951	7.643	-0.503	-0.503	0.000	0.000	0.000	0.000
70	A	69	ASP	-1	-0.919	-0.945	7.398	-1.669	-1.669	0.000	0.000	0.000	0.000
71	A	70	PHE	0	-0.008	0.008	8.545	-0.078	-0.078	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.893	-0.962	10.305	-0.626	-0.626	0.000	0.000	0.000	0.000
73	A	72	ARG	1	0.893	0.905	14.106	0.299	0.299	0.000	0.000	0.000	0.000
74	A	73	SER	0	0.003	0.011	16.342	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.962	0.996	9.910	1.225	1.225	0.000	0.000	0.000	0.000
76	A	75	ALA	0	0.035	0.030	13.655	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	76	PHE	0	0.007	-0.021	14.881	0.045	0.045	0.000	0.000	0.000	0.000
78	A	77	SER	0	0.000	0.016	17.867	0.069	0.069	0.000	0.000	0.000	0.000
79	A	78	PHE	0	0.038	0.020	14.349	0.037	0.037	0.000	0.000	0.000	0.000
80	A	79	LEU	0	-0.007	-0.005	16.741	0.067	0.067	0.000	0.000	0.000	0.000
81	A	80	ASN	0	-0.052	-0.030	18.980	0.075	0.075	0.000	0.000	0.000	0.000
82	A	81	GLU	-1	-0.834	-0.915	18.879	-0.279	-0.279	0.000	0.000	0.000	0.000
83	A	82	VAL	0	-0.044	-0.023	17.330	0.043	0.043	0.000	0.000	0.000	0.000
84	A	83	LYS	1	0.922	0.970	20.342	0.269	0.269	0.000	0.000	0.000	0.000
85	A	84	LYS	1	0.947	0.995	23.677	0.282	0.282	0.000	0.000	0.000	0.000
86	A	85	ARG	1	0.888	0.936	20.858	0.323	0.323	0.000	0.000	0.000	0.000
87	A	86	PHE	0	0.030	0.028	23.619	0.023	0.023	0.000	0.000	0.000	0.000
88	A	87	GLN	0	-0.014	-0.021	25.341	0.014	0.014	0.000	0.000	0.000	0.000
89	A	88	THR	0	-0.048	-0.016	28.045	0.015	0.015	0.000	0.000	0.000	0.000
90	A	89	THR	0	-0.056	-0.036	26.579	0.010	0.010	0.000	0.000	0.000	0.000
91	A	90	TYR	0	-0.101	-0.090	25.291	0.008	0.008	0.000	0.000	0.000	0.000
92	A	91	GLY	0	0.017	0.016	30.391	0.011	0.011	0.000	0.000	0.000	0.000
93	A	92	SER	0	0.044	-0.008	32.149	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	93	ARG	1	0.946	0.996	31.897	0.099	0.099	0.000	0.000	0.000	0.000
95	A	94	ALA	0	0.043	0.019	29.364	0.005	0.005	0.000	0.000	0.000	0.000
96	A	95	GLN	0	0.011	0.017	31.129	0.008	0.008	0.000	0.000	0.000	0.000
97	A	96	THR	0	-0.020	-0.007	33.876	0.002	0.002	0.000	0.000	0.000	0.000
98	A	97	ALA	0	-0.016	0.015	30.458	0.006	0.006	0.000	0.000	0.000	0.000
99	A	98	LEU	0	0.058	0.017	31.761	0.000	0.000	0.000	0.000	0.000	0.000
100	A	99	PRO	0	0.052	0.008	28.108	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	100	TYR	0	-0.029	-0.027	21.712	0.003	0.003	0.000	0.000	0.000	0.000
102	A	101	ALA	0	-0.003	0.007	25.915	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	102	MET	0	-0.016	0.007	25.111	0.003	0.003	0.000	0.000	0.000	0.000
104	A	103	ASN	0	0.011	0.009	20.606	-0.031	-0.031	0.000	0.000	0.000	0.000
105	A	104	SER	0	-0.032	0.008	21.875	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	105	GLU	-1	-0.842	-0.885	23.146	-0.114	-0.114	0.000	0.000	0.000	0.000
107	A	106	PHE	0	0.013	-0.007	20.429	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	107	SER	0	0.008	-0.009	17.515	-0.034	-0.034	0.000	0.000	0.000	0.000
109	A	108	SER	0	0.029	0.015	16.616	-0.044	-0.044	0.000	0.000	0.000	0.000
110	A	109	VAL	0	-0.002	-0.001	16.822	-0.047	-0.047	0.000	0.000	0.000	0.000
111	A	110	LEU	0	-0.064	-0.037	15.423	-0.051	-0.051	0.000	0.000	0.000	0.000
112	A	111	ALA	0	0.011	0.008	12.730	-0.090	-0.090	0.000	0.000	0.000	0.000
113	A	112	ALA	0	-0.008	-0.005	12.084	-0.121	-0.121	0.000	0.000	0.000	0.000
114	A	113	GLN	0	-0.014	-0.015	13.198	-0.093	-0.093	0.000	0.000	0.000	0.000
115	A	114	LEU	0	0.012	0.018	7.886	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	115	LYS	1	0.925	0.968	8.089	0.654	0.654	0.000	0.000	0.000	0.000
117	A	116	HIS	0	-0.034	-0.021	9.042	-0.183	-0.183	0.000	0.000	0.000	0.000
118	A	117	HIS	0	0.001	-0.005	11.404	-0.036	-0.036	0.000	0.000	0.000	0.000
119	A	118	SER	0	-0.043	-0.041	6.544	-0.173	-0.173	0.000	0.000	0.000	0.000
120	A	119	GLU	-1	-0.937	-0.961	6.358	-1.770	-1.770	0.000	0.000	0.000	0.000
121	A	120	ASN	0	-0.017	0.001	8.660	0.054	0.054	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.926	-0.968	18.334	-0.388	-0.388	0.000	0.000	0.000	0.000
123	A	129	THR	0	-0.053	-0.026	20.666	0.038	0.038	0.000	0.000	0.000	0.000
124	A	130	GLN	0	0.046	0.021	23.267	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	131	ALA	0	0.014	0.004	25.886	0.000	0.000	0.000	0.000	0.000	0.000
126	A	132	GLN	0	0.015	-0.012	19.522	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	133	VAL	0	0.028	0.017	21.133	-0.025	-0.025	0.000	0.000	0.000	0.000
128	A	134	ASP	-1	-0.929	-0.972	23.156	-0.197	-0.197	0.000	0.000	0.000	0.000
129	A	135	GLU	-1	-0.836	-0.905	22.341	-0.248	-0.248	0.000	0.000	0.000	0.000
130	A	136	LEU	0	-0.057	-0.025	19.833	0.007	0.007	0.000	0.000	0.000	0.000
131	A	137	LYS	1	0.915	0.965	23.698	0.185	0.185	0.000	0.000	0.000	0.000
132	A	138	GLY	0	-0.008	-0.009	27.177	0.005	0.005	0.000	0.000	0.000	0.000
133	A	139	ILE	0	-0.017	0.030	21.865	0.008	0.008	0.000	0.000	0.000	0.000
134	A	140	MET	0	-0.035	-0.023	23.657	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	141	VAL	0	0.059	0.023	19.770	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	142	ARG	1	0.928	0.964	21.612	0.145	0.145	0.000	0.000	0.000	0.000
137	A	143	ASN	0	0.025	0.033	20.986	-0.025	-0.025	0.000	0.000	0.000	0.000
138	A	144	ILE	0	-0.007	-0.020	19.668	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	145	ASP	-1	-0.939	-0.951	22.348	0.001	0.001	0.000	0.000	0.000	0.000
140	A	146	LEU	0	-0.016	-0.016	18.918	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	147	VAL	0	0.036	0.023	22.984	0.012	0.012	0.000	0.000	0.000	0.000
142	A	148	ALA	0	0.037	0.019	22.718	0.003	0.003	0.000	0.000	0.000	0.000
143	A	149	GLN	0	-0.008	-0.025	24.123	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	150	ARG	1	0.883	0.938	25.905	-0.129	-0.129	0.000	0.000	0.000	0.000
145	A	151	GLY	0	0.000	0.012	27.792	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	152	GLU	-1	-0.868	-0.920	24.164	0.099	0.099	0.000	0.000	0.000	0.000
147	A	153	ARG	1	0.818	0.891	18.234	-0.039	-0.039	0.000	0.000	0.000	0.000
148	A	154	LEU	0	-0.006	-0.010	19.056	0.019	0.019	0.000	0.000	0.000	0.000
149	A	155	GLU	-1	-0.822	-0.889	16.053	0.064	0.064	0.000	0.000	0.000	0.000
150	A	156	LEU	0	-0.050	-0.014	10.740	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	157	LEU	0	-0.028	-0.022	12.559	0.026	0.026	0.000	0.000	0.000	0.000
152	A	158	ILE	0	-0.020	-0.028	6.138	-0.063	-0.063	0.000	0.000	0.000	0.000
153	A	159	ASP	-1	-0.841	-0.937	9.384	1.409	1.409	0.000	0.000	0.000	0.000
154	A	160	LYS	1	0.854	0.905	2.021	-3.669	-3.075	2.480	-1.139	-1.935	0.012
155	A	161	THR	0	-0.058	-0.013	6.312	0.020	0.020	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.947	-0.971	8.927	0.365	0.365	0.000	0.000	0.000	0.000
157	A	163	ASN	0	-0.063	-0.020	8.533	0.055	0.055	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)