FMO DATABASE

FMODB ID: QY97Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1619705.779814
FMO2-HF: Nuclear repulsion	1556577.282576
FMO2-HF: Total energy	-63128.497238
FMO2-MP2: Total energy	-63311.887623

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.
-17.141	-14.513	9.886	-5.617	-6.898	0.018

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 : 0.017 / q_NPA : -0.002

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	0.075	0.049	3.384	0.654	2.105	-0.004	-0.534	-0.913	0.002
4	A	3	ILE	0	-0.060	-0.021	4.144	1.632	1.785	-0.001	-0.015	-0.138	0.000
5	A	4	LEU	0	-0.006	0.000	4.510	0.268	0.351	-0.001	-0.007	-0.075	0.000
6	A	5	PHE	0	0.010	-0.016	7.583	0.137	0.137	0.000	0.000	0.000	0.000
7	A	6	ALA	0	-0.006	-0.006	11.403	-0.155	-0.155	0.000	0.000	0.000	0.000
8	A	7	VAL	0	-0.008	-0.010	14.435	0.058	0.058	0.000	0.000	0.000	0.000
9	A	8	VAL	0	0.002	0.005	18.260	-0.043	-0.043	0.000	0.000	0.000	0.000
10	A	9	ALA	0	0.030	0.024	21.711	0.024	0.024	0.000	0.000	0.000	0.000
11	A	10	ARG	1	0.856	0.924	24.523	-0.076	-0.076	0.000	0.000	0.000	0.000
12	A	11	GLY	0	0.032	0.019	27.954	0.006	0.006	0.000	0.000	0.000	0.000
13	A	12	THR	0	0.050	0.011	26.039	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	13	THR	0	-0.054	-0.009	26.494	0.014	0.014	0.000	0.000	0.000	0.000
15	A	14	ILE	0	0.021	0.011	20.781	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	15	LEU	0	-0.035	-0.015	24.057	0.003	0.003	0.000	0.000	0.000	0.000
17	A	16	ALA	0	-0.032	-0.033	20.730	0.004	0.004	0.000	0.000	0.000	0.000
18	A	17	LYS	1	0.940	0.981	17.188	-0.332	-0.332	0.000	0.000	0.000	0.000
19	A	18	HIS	0	0.005	-0.004	11.154	-0.056	-0.056	0.000	0.000	0.000	0.000
20	A	19	ALA	0	0.027	0.016	10.902	-0.054	-0.054	0.000	0.000	0.000	0.000
21	A	20	TRP	0	-0.035	-0.013	2.363	-1.651	-0.207	2.632	-1.971	-2.106	-0.010
22	A	21	CYS	0	-0.007	0.013	6.180	0.312	0.312	0.000	0.000	0.000	0.000
23	A	22	GLY	0	0.073	0.058	8.311	-0.272	-0.272	0.000	0.000	0.000	0.000
24	A	23	GLY	0	0.032	-0.007	10.488	0.247	0.247	0.000	0.000	0.000	0.000
25	A	24	ASN	0	-0.058	-0.010	13.095	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	25	PHE	0	0.036	0.008	9.127	-0.160	-0.160	0.000	0.000	0.000	0.000
27	A	26	LEU	0	-0.002	-0.001	15.088	-0.078	-0.078	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.864	-0.919	18.801	0.313	0.313	0.000	0.000	0.000	0.000
29	A	28	VAL	0	0.031	0.017	15.790	-0.041	-0.041	0.000	0.000	0.000	0.000
30	A	29	THR	0	-0.017	-0.032	17.023	-0.055	-0.055	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.897	-0.961	19.245	0.136	0.136	0.000	0.000	0.000	0.000
32	A	31	GLN	0	-0.039	-0.015	22.147	-0.043	-0.043	0.000	0.000	0.000	0.000
33	A	32	ILE	0	-0.008	0.003	17.596	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	33	LEU	0	-0.032	-0.020	21.955	-0.025	-0.025	0.000	0.000	0.000	0.000
35	A	34	ALA	0	-0.037	-0.021	24.144	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	35	LYS	1	0.812	0.909	24.854	-0.109	-0.109	0.000	0.000	0.000	0.000
37	A	36	ILE	0	-0.042	0.000	21.858	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	37	PRO	0	-0.025	-0.011	26.401	0.003	0.003	0.000	0.000	0.000	0.000
39	A	38	SER	0	0.049	0.011	28.725	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	39	GLU	-1	-0.844	-0.911	30.844	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	40	ASN	0	-0.048	-0.042	29.475	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	41	ASN	0	-0.053	-0.019	26.214	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	42	LYS	1	0.875	0.928	22.751	0.147	0.147	0.000	0.000	0.000	0.000
44	A	43	LEU	0	-0.060	-0.012	21.711	0.001	0.001	0.000	0.000	0.000	0.000
45	A	44	THR	0	0.025	0.017	16.076	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	45	TYR	0	-0.014	-0.014	17.610	0.007	0.007	0.000	0.000	0.000	0.000
47	A	46	SER	0	-0.008	0.000	15.165	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	47	HIS	0	-0.024	-0.037	15.023	-0.033	-0.033	0.000	0.000	0.000	0.000
49	A	48	GLY	0	0.075	0.042	14.264	0.064	0.064	0.000	0.000	0.000	0.000
50	A	49	ASN	0	-0.088	-0.047	10.195	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	50	TYR	0	0.008	0.000	7.731	0.178	0.178	0.000	0.000	0.000	0.000
52	A	51	LEU	0	-0.041	-0.013	10.800	-0.057	-0.057	0.000	0.000	0.000	0.000
53	A	52	PHE	0	0.010	0.002	12.009	0.018	0.018	0.000	0.000	0.000	0.000
54	A	53	HIS	0	0.020	-0.001	11.627	0.019	0.019	0.000	0.000	0.000	0.000
55	A	54	TYR	0	-0.017	-0.032	16.398	0.026	0.026	0.000	0.000	0.000	0.000
56	A	55	ILE	0	0.011	0.007	19.402	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	56	CYS	0	-0.065	-0.016	22.541	0.020	0.020	0.000	0.000	0.000	0.000
58	A	57	GLN	0	0.045	0.006	25.755	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.872	-0.936	28.210	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	59	ARG	1	0.869	0.930	30.400	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	60	ILE	0	-0.059	-0.009	25.279	0.011	0.011	0.000	0.000	0.000	0.000
62	A	61	VAL	0	0.015	0.002	21.902	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	62	TYR	0	0.007	-0.006	20.457	0.016	0.016	0.000	0.000	0.000	0.000
64	A	63	LEU	0	0.028	0.009	16.296	-0.030	-0.030	0.000	0.000	0.000	0.000
65	A	64	CYS	0	-0.072	-0.025	12.536	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	65	ILE	0	0.018	0.011	10.109	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	66	THR	0	-0.019	-0.021	7.712	0.073	0.073	0.000	0.000	0.000	0.000
68	A	67	ASP	-1	-0.710	-0.841	3.109	0.340	1.276	0.054	-0.488	-0.502	-0.004
69	A	68	ASP	-1	-0.884	-0.942	6.693	-0.372	-0.372	0.000	0.000	0.000	0.000
70	A	69	ASP	-1	-0.908	-0.946	6.245	-2.507	-2.507	0.000	0.000	0.000	0.000
71	A	70	PHE	0	-0.037	-0.012	7.296	-0.053	-0.053	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.804	-0.895	9.046	-0.991	-0.991	0.000	0.000	0.000	0.000
73	A	72	ARG	1	0.869	0.894	12.738	0.281	0.281	0.000	0.000	0.000	0.000
74	A	73	SER	0	0.012	0.016	14.998	0.023	0.023	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.876	0.941	9.410	1.757	1.757	0.000	0.000	0.000	0.000
76	A	75	ALA	0	0.036	0.029	12.501	0.054	0.054	0.000	0.000	0.000	0.000
77	A	76	PHE	0	0.019	-0.012	13.819	0.087	0.087	0.000	0.000	0.000	0.000
78	A	77	SER	0	-0.037	0.002	16.578	0.078	0.078	0.000	0.000	0.000	0.000
79	A	78	PHE	0	0.042	0.013	13.635	0.056	0.056	0.000	0.000	0.000	0.000
80	A	79	LEU	0	-0.012	-0.003	16.018	0.071	0.071	0.000	0.000	0.000	0.000
81	A	80	ASN	0	-0.044	-0.043	18.098	0.075	0.075	0.000	0.000	0.000	0.000
82	A	81	GLU	-1	-0.780	-0.835	18.694	-0.125	-0.125	0.000	0.000	0.000	0.000
83	A	82	VAL	0	-0.010	-0.011	16.832	0.038	0.038	0.000	0.000	0.000	0.000
84	A	83	LYS	1	0.871	0.942	20.076	0.133	0.133	0.000	0.000	0.000	0.000
85	A	84	LYS	1	0.871	0.924	23.090	0.154	0.154	0.000	0.000	0.000	0.000
86	A	85	ARG	1	0.840	0.914	20.725	0.121	0.121	0.000	0.000	0.000	0.000
87	A	86	PHE	0	0.056	0.035	23.394	0.014	0.014	0.000	0.000	0.000	0.000
88	A	87	GLN	0	-0.008	-0.021	25.199	0.001	0.001	0.000	0.000	0.000	0.000
89	A	88	THR	0	-0.043	-0.030	28.017	0.004	0.004	0.000	0.000	0.000	0.000
90	A	89	THR	0	-0.048	-0.024	26.443	0.005	0.005	0.000	0.000	0.000	0.000
91	A	90	TYR	0	-0.085	-0.083	25.011	0.009	0.009	0.000	0.000	0.000	0.000
92	A	91	GLY	0	0.036	0.026	30.337	0.003	0.003	0.000	0.000	0.000	0.000
93	A	92	SER	0	0.017	-0.017	32.028	0.004	0.004	0.000	0.000	0.000	0.000
94	A	93	ARG	1	0.919	0.984	30.829	-0.031	-0.031	0.000	0.000	0.000	0.000
95	A	94	ALA	0	0.048	0.016	29.075	0.008	0.008	0.000	0.000	0.000	0.000
96	A	95	GLN	0	-0.006	0.007	30.844	0.011	0.011	0.000	0.000	0.000	0.000
97	A	96	THR	0	-0.037	-0.029	33.523	0.002	0.002	0.000	0.000	0.000	0.000
98	A	97	ALA	0	-0.009	0.025	30.408	0.005	0.005	0.000	0.000	0.000	0.000
99	A	98	LEU	0	0.073	0.033	31.498	0.001	0.001	0.000	0.000	0.000	0.000
100	A	99	PRO	0	0.057	0.009	27.672	0.000	0.000	0.000	0.000	0.000	0.000
101	A	100	TYR	0	-0.032	-0.029	21.258	0.015	0.015	0.000	0.000	0.000	0.000
102	A	101	ALA	0	-0.008	0.010	25.557	0.004	0.004	0.000	0.000	0.000	0.000
103	A	102	MET	0	0.016	0.023	25.045	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	103	ASN	0	0.009	0.004	19.867	0.003	0.003	0.000	0.000	0.000	0.000
105	A	104	SER	0	-0.011	0.000	21.743	0.017	0.017	0.000	0.000	0.000	0.000
106	A	105	GLU	-1	-0.871	-0.886	23.690	0.071	0.071	0.000	0.000	0.000	0.000
107	A	106	PHE	0	0.032	-0.004	20.413	0.004	0.004	0.000	0.000	0.000	0.000
108	A	107	SER	0	-0.002	-0.004	17.569	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	108	SER	0	0.005	-0.001	16.547	0.009	0.009	0.000	0.000	0.000	0.000
110	A	109	VAL	0	-0.011	-0.007	16.951	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	110	LEU	0	-0.032	-0.016	15.367	-0.043	-0.043	0.000	0.000	0.000	0.000
112	A	111	ALA	0	0.027	0.012	12.522	-0.052	-0.052	0.000	0.000	0.000	0.000
113	A	112	ALA	0	-0.014	-0.003	12.202	-0.027	-0.027	0.000	0.000	0.000	0.000
114	A	113	GLN	0	-0.025	-0.020	13.795	-0.109	-0.109	0.000	0.000	0.000	0.000
115	A	114	LEU	0	0.005	0.014	7.918	-0.115	-0.115	0.000	0.000	0.000	0.000
116	A	115	LYS	1	0.848	0.899	8.853	-0.372	-0.372	0.000	0.000	0.000	0.000
117	A	116	HIS	0	-0.024	-0.013	9.825	-0.238	-0.238	0.000	0.000	0.000	0.000
118	A	117	HIS	0	0.000	-0.012	12.250	-0.121	-0.121	0.000	0.000	0.000	0.000
119	A	118	SER	0	0.009	-0.006	6.536	-0.358	-0.358	0.000	0.000	0.000	0.000
120	A	119	GLU	-1	-0.866	-0.897	7.595	-0.627	-0.627	0.000	0.000	0.000	0.000
121	A	120	ASN	0	-0.016	-0.003	8.867	0.156	0.156	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.912	-0.964	17.982	-0.506	-0.506	0.000	0.000	0.000	0.000
123	A	129	THR	0	-0.044	-0.020	19.706	0.044	0.044	0.000	0.000	0.000	0.000
124	A	130	GLN	0	0.047	0.004	22.354	-0.027	-0.027	0.000	0.000	0.000	0.000
125	A	131	ALA	0	0.017	0.008	24.564	0.004	0.004	0.000	0.000	0.000	0.000
126	A	132	GLN	0	-0.003	-0.010	17.945	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	133	VAL	0	0.006	0.000	20.289	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	134	ASP	-1	-0.849	-0.909	22.116	-0.190	-0.190	0.000	0.000	0.000	0.000
129	A	135	GLU	-1	-0.803	-0.883	21.253	-0.162	-0.162	0.000	0.000	0.000	0.000
130	A	136	LEU	0	-0.021	-0.020	18.590	0.016	0.016	0.000	0.000	0.000	0.000
131	A	137	LYS	1	0.856	0.921	22.568	0.208	0.208	0.000	0.000	0.000	0.000
132	A	138	GLY	0	-0.008	0.003	26.273	0.010	0.010	0.000	0.000	0.000	0.000
133	A	139	ILE	0	-0.030	0.012	20.501	0.019	0.019	0.000	0.000	0.000	0.000
134	A	140	MET	0	-0.021	-0.006	22.339	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	141	VAL	0	0.055	0.018	18.560	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	142	ARG	1	0.900	0.964	20.684	0.044	0.044	0.000	0.000	0.000	0.000
137	A	143	ASN	0	0.067	0.034	20.299	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	144	ILE	0	-0.014	-0.017	19.197	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	145	ASP	-1	-0.889	-0.930	21.951	0.124	0.124	0.000	0.000	0.000	0.000
140	A	146	LEU	0	-0.002	-0.003	18.804	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	147	VAL	0	0.012	0.020	22.877	0.005	0.005	0.000	0.000	0.000	0.000
142	A	148	ALA	0	0.037	0.023	22.531	0.017	0.017	0.000	0.000	0.000	0.000
143	A	149	GLN	0	0.013	-0.007	24.289	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	150	ARG	1	0.829	0.915	25.467	-0.239	-0.239	0.000	0.000	0.000	0.000
145	A	151	GLY	0	0.002	0.012	28.090	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	152	GLU	-1	-0.830	-0.912	24.132	0.206	0.206	0.000	0.000	0.000	0.000
147	A	153	ARG	1	0.813	0.876	18.452	-0.202	-0.202	0.000	0.000	0.000	0.000
148	A	154	LEU	0	-0.033	-0.011	18.913	0.019	0.019	0.000	0.000	0.000	0.000
149	A	155	GLU	-1	-0.809	-0.884	15.860	0.265	0.265	0.000	0.000	0.000	0.000
150	A	156	LEU	0	-0.042	-0.006	10.461	-0.020	-0.020	0.000	0.000	0.000	0.000
151	A	157	LEU	0	-0.023	-0.016	12.823	0.080	0.080	0.000	0.000	0.000	0.000
152	A	158	ILE	0	0.007	-0.017	6.694	-0.020	-0.020	0.000	0.000	0.000	0.000
153	A	159	ASP	-1	-0.800	-0.885	9.592	1.394	1.394	0.000	0.000	0.000	0.000
154	A	160	LYS	1	0.794	0.862	1.888	-17.224	-18.663	7.206	-2.602	-3.164	0.030
155	A	161	THR	0	-0.078	-0.049	5.982	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.929	-0.957	8.765	0.727	0.727	0.000	0.000	0.000	0.000
157	A	163	ASN	0	-0.077	-0.036	8.793	0.103	0.103	0.000	0.000	0.000	0.000

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