FMO DATABASE

FMODB ID: MVVNZ

Calculation Name: 4HUQ-S-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HUQ

Chain ID: S

ChEMBL ID:

UniProt ID: Q03PY5

Base Structure: X-ray

Registration Date: 2023-06-21

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	164
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1609109.104521
FMO2-HF: Nuclear repulsion	1545699.506347
FMO2-HF: Total energy	-63409.598174
FMO2-MP2: Total energy	-63595.394035

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(S:10:ASP)

Summations of interaction energy for fragment #1(S:10:ASP)

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.
-218.696	-226.051	34.124	-15.814	-10.954	0.149

Interaction energy analysis for fragmet #1(S:10:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.740 / q_NPA : -0.858

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	S	12	LEU	0	0.032	0.023	2.536	-20.350	-13.872	1.342	-4.108	-3.711	0.036
4	S	13	SER	0	-0.002	-0.035	1.622	-52.763	-66.913	32.740	-11.906	-6.684	0.107
5	S	14	MET	0	-0.016	-0.003	3.456	-17.756	-17.439	0.042	0.200	-0.559	0.006
6	S	15	VAL	0	0.037	0.014	5.532	-8.298	-8.298	0.000	0.000	0.000	0.000
7	S	16	THR	0	-0.024	-0.007	6.285	-7.446	-7.446	0.000	0.000	0.000	0.000
8	S	17	MET	0	-0.012	0.000	5.903	-6.403	-6.403	0.000	0.000	0.000	0.000
9	S	18	GLY	0	0.044	0.032	9.317	-3.605	-3.605	0.000	0.000	0.000	0.000
10	S	19	VAL	0	-0.007	-0.006	11.045	-2.881	-2.881	0.000	0.000	0.000	0.000
11	S	20	LEU	0	-0.010	-0.004	10.783	-2.514	-2.514	0.000	0.000	0.000	0.000
12	S	21	MET	0	-0.019	-0.008	12.986	-1.267	-1.267	0.000	0.000	0.000	0.000
13	S	22	ALA	0	0.024	0.019	15.270	-1.587	-1.587	0.000	0.000	0.000	0.000
14	S	23	LEU	0	-0.002	-0.003	16.529	-1.305	-1.305	0.000	0.000	0.000	0.000
15	S	24	GLN	0	-0.014	-0.018	16.868	-1.789	-1.789	0.000	0.000	0.000	0.000
16	S	25	LEU	0	0.036	0.026	19.267	-0.999	-0.999	0.000	0.000	0.000	0.000
17	S	26	VAL	0	-0.005	0.012	21.044	-0.933	-0.933	0.000	0.000	0.000	0.000
18	S	27	ILE	0	-0.028	-0.023	20.557	-0.767	-0.767	0.000	0.000	0.000	0.000
19	S	28	SER	0	-0.079	-0.059	23.537	-0.690	-0.690	0.000	0.000	0.000	0.000
20	S	29	ARG	1	0.931	0.981	25.389	-11.735	-11.735	0.000	0.000	0.000	0.000
21	S	30	PHE	0	-0.006	0.006	26.683	-0.489	-0.489	0.000	0.000	0.000	0.000
22	S	31	SER	0	-0.024	-0.038	29.071	0.147	0.147	0.000	0.000	0.000	0.000
23	S	32	VAL	0	-0.017	0.008	30.987	-0.228	-0.228	0.000	0.000	0.000	0.000
24	S	33	GLY	0	0.037	0.003	33.407	0.053	0.053	0.000	0.000	0.000	0.000
25	S	34	ASN	0	0.021	0.022	36.864	-0.077	-0.077	0.000	0.000	0.000	0.000
26	S	35	ASN	0	0.075	0.039	40.401	0.172	0.172	0.000	0.000	0.000	0.000
27	S	36	PHE	0	0.015	-0.015	38.363	0.129	0.129	0.000	0.000	0.000	0.000
28	S	37	ILE	0	-0.003	0.014	37.926	0.234	0.234	0.000	0.000	0.000	0.000
29	S	38	LYS	1	0.832	0.917	34.744	-8.610	-8.610	0.000	0.000	0.000	0.000
30	S	39	VAL	0	-0.016	-0.006	29.624	0.013	0.013	0.000	0.000	0.000	0.000
31	S	40	SER	0	0.067	0.056	26.771	0.051	0.051	0.000	0.000	0.000	0.000
32	S	41	PHE	0	0.020	-0.015	24.750	-0.058	-0.058	0.000	0.000	0.000	0.000
33	S	42	THR	0	0.031	0.018	21.839	0.498	0.498	0.000	0.000	0.000	0.000
34	S	43	PHE	0	0.048	0.019	20.633	0.852	0.852	0.000	0.000	0.000	0.000
35	S	44	LEU	0	0.001	0.010	20.752	0.526	0.526	0.000	0.000	0.000	0.000
36	S	45	ILE	0	0.002	-0.001	15.620	0.763	0.763	0.000	0.000	0.000	0.000
37	S	46	VAL	0	0.004	0.017	15.871	1.336	1.336	0.000	0.000	0.000	0.000
38	S	47	ALA	0	0.019	0.004	16.539	0.876	0.876	0.000	0.000	0.000	0.000
39	S	48	LEU	0	-0.046	-0.015	12.866	0.505	0.505	0.000	0.000	0.000	0.000
40	S	49	ILE	0	0.013	0.005	10.930	1.551	1.551	0.000	0.000	0.000	0.000
41	S	50	ALA	0	0.005	0.003	11.965	1.678	1.678	0.000	0.000	0.000	0.000
42	S	51	LYS	1	0.813	0.899	14.053	-19.366	-19.366	0.000	0.000	0.000	0.000
43	S	52	TRP	0	-0.034	-0.036	9.076	0.407	0.407	0.000	0.000	0.000	0.000
44	S	53	PHE	0	0.012	-0.008	5.345	1.950	1.950	0.000	0.000	0.000	0.000
45	S	54	GLY	0	-0.019	0.018	9.539	-0.225	-0.225	0.000	0.000	0.000	0.000
46	S	55	PRO	0	0.043	-0.009	12.208	0.685	0.685	0.000	0.000	0.000	0.000
47	S	56	TRP	0	0.016	0.013	9.360	-1.223	-1.223	0.000	0.000	0.000	0.000
48	S	57	TRP	0	0.086	0.033	6.243	-1.053	-1.053	0.000	0.000	0.000	0.000
49	S	58	GLY	0	0.042	0.041	10.480	-0.561	-0.561	0.000	0.000	0.000	0.000
50	S	59	MET	0	-0.020	-0.002	13.445	-1.009	-1.009	0.000	0.000	0.000	0.000
51	S	60	LEU	0	0.019	0.019	11.285	-0.820	-0.820	0.000	0.000	0.000	0.000
52	S	61	THR	0	-0.010	-0.036	10.968	-1.060	-1.060	0.000	0.000	0.000	0.000
53	S	62	ALA	0	-0.002	0.003	13.893	-0.953	-0.953	0.000	0.000	0.000	0.000
54	S	63	ALA	0	0.017	0.010	17.356	-0.909	-0.909	0.000	0.000	0.000	0.000
55	S	64	VAL	0	0.003	-0.001	15.169	-0.727	-0.727	0.000	0.000	0.000	0.000
56	S	65	VAL	0	-0.020	-0.014	16.569	-0.587	-0.587	0.000	0.000	0.000	0.000
57	S	66	ASP	-1	-0.871	-0.941	19.131	12.111	12.111	0.000	0.000	0.000	0.000
58	S	67	VAL	0	0.017	0.018	21.270	-0.678	-0.678	0.000	0.000	0.000	0.000
59	S	68	ILE	0	-0.008	-0.007	19.431	-0.510	-0.510	0.000	0.000	0.000	0.000
60	S	69	GLY	0	0.053	0.022	22.411	-0.406	-0.406	0.000	0.000	0.000	0.000
61	S	70	THR	0	-0.053	-0.028	24.074	-0.635	-0.635	0.000	0.000	0.000	0.000
62	S	71	LEU	0	0.003	-0.001	25.169	-0.456	-0.456	0.000	0.000	0.000	0.000
63	S	72	MET	0	-0.063	-0.029	23.724	-0.081	-0.081	0.000	0.000	0.000	0.000
64	S	73	THR	0	-0.096	-0.060	27.229	-0.362	-0.362	0.000	0.000	0.000	0.000
65	S	74	GLY	0	0.010	0.015	29.667	-0.370	-0.370	0.000	0.000	0.000	0.000
66	S	75	GLY	0	-0.043	-0.007	30.655	-0.340	-0.340	0.000	0.000	0.000	0.000
67	S	76	PRO	0	-0.017	-0.017	31.343	0.136	0.136	0.000	0.000	0.000	0.000
68	S	77	PHE	0	0.025	0.006	25.720	0.163	0.163	0.000	0.000	0.000	0.000
69	S	78	PHE	0	0.044	0.012	29.398	-0.269	-0.269	0.000	0.000	0.000	0.000
70	S	79	ILE	0	0.036	0.019	25.771	0.253	0.253	0.000	0.000	0.000	0.000
71	S	80	GLY	0	0.040	0.034	26.458	0.430	0.430	0.000	0.000	0.000	0.000
72	S	81	PHE	0	0.016	-0.005	27.318	0.130	0.130	0.000	0.000	0.000	0.000
73	S	82	THR	0	0.014	0.005	22.397	0.460	0.460	0.000	0.000	0.000	0.000
74	S	83	VAL	0	0.006	0.005	22.429	0.639	0.639	0.000	0.000	0.000	0.000
75	S	84	SER	0	0.029	0.007	23.970	0.090	0.090	0.000	0.000	0.000	0.000
76	S	85	ALA	0	-0.017	0.000	21.393	0.171	0.171	0.000	0.000	0.000	0.000
77	S	86	VAL	0	-0.032	-0.017	18.741	0.696	0.696	0.000	0.000	0.000	0.000
78	S	87	LEU	0	0.014	-0.001	20.187	0.493	0.493	0.000	0.000	0.000	0.000
79	S	88	GLY	0	0.019	0.012	22.608	0.041	0.041	0.000	0.000	0.000	0.000
80	S	89	SER	0	-0.020	-0.037	16.190	0.363	0.363	0.000	0.000	0.000	0.000
81	S	90	LEU	0	0.005	0.004	18.142	0.752	0.752	0.000	0.000	0.000	0.000
82	S	91	ILE	0	-0.008	0.008	19.413	0.149	0.149	0.000	0.000	0.000	0.000
83	S	92	TYR	0	0.025	-0.005	19.021	-0.102	-0.102	0.000	0.000	0.000	0.000
84	S	93	ALA	0	-0.027	0.002	15.974	0.323	0.323	0.000	0.000	0.000	0.000
85	S	94	VAL	0	-0.006	-0.006	17.589	0.255	0.255	0.000	0.000	0.000	0.000
86	S	95	PHE	0	-0.025	-0.001	20.304	-0.380	-0.380	0.000	0.000	0.000	0.000
87	S	96	LEU	0	-0.011	-0.022	18.218	-0.257	-0.257	0.000	0.000	0.000	0.000
88	S	97	TYR	0	0.020	0.044	9.883	0.144	0.144	0.000	0.000	0.000	0.000
89	S	98	ARG	1	0.891	0.945	10.866	-25.629	-25.629	0.000	0.000	0.000	0.000
90	S	99	GLN	0	0.006	0.014	15.805	-1.124	-1.124	0.000	0.000	0.000	0.000
91	S	100	PRO	0	0.022	0.017	18.759	0.715	0.715	0.000	0.000	0.000	0.000
92	S	101	VAL	0	0.010	-0.003	19.651	-0.498	-0.498	0.000	0.000	0.000	0.000
93	S	102	SER	0	0.012	0.003	22.105	-0.632	-0.632	0.000	0.000	0.000	0.000
94	S	103	TRP	0	0.056	0.026	25.839	0.286	0.286	0.000	0.000	0.000	0.000
95	S	104	TRP	0	0.060	0.017	28.218	0.227	0.227	0.000	0.000	0.000	0.000
96	S	105	ARG	1	0.892	0.965	22.633	-12.417	-12.417	0.000	0.000	0.000	0.000
97	S	106	VAL	0	0.040	0.019	23.082	0.204	0.204	0.000	0.000	0.000	0.000
98	S	107	ILE	0	0.000	0.022	25.239	-0.025	-0.025	0.000	0.000	0.000	0.000
99	S	108	GLY	0	0.008	0.007	28.155	-0.167	-0.167	0.000	0.000	0.000	0.000
100	S	109	ALA	0	0.017	0.009	23.352	-0.060	-0.060	0.000	0.000	0.000	0.000
101	S	110	SER	0	-0.016	-0.041	25.402	-0.255	-0.255	0.000	0.000	0.000	0.000
102	S	111	VAL	0	0.027	0.011	26.966	-0.233	-0.233	0.000	0.000	0.000	0.000
103	S	112	LEU	0	-0.005	-0.002	27.807	-0.282	-0.282	0.000	0.000	0.000	0.000
104	S	113	ILE	0	-0.010	-0.001	23.135	-0.112	-0.112	0.000	0.000	0.000	0.000
105	S	114	ALA	0	0.013	0.011	27.441	-0.177	-0.177	0.000	0.000	0.000	0.000
106	S	115	LEU	0	-0.009	-0.007	30.746	-0.263	-0.263	0.000	0.000	0.000	0.000
107	S	116	LEU	0	-0.011	-0.002	28.632	-0.204	-0.204	0.000	0.000	0.000	0.000
108	S	117	VAL	0	-0.022	-0.021	27.807	-0.077	-0.077	0.000	0.000	0.000	0.000
109	S	118	ASN	0	0.013	-0.004	30.429	-0.045	-0.045	0.000	0.000	0.000	0.000
110	S	119	THR	0	-0.022	-0.007	33.251	-0.425	-0.425	0.000	0.000	0.000	0.000
111	S	120	LEU	0	-0.006	-0.003	29.116	-0.198	-0.198	0.000	0.000	0.000	0.000
112	S	121	LEU	0	0.020	-0.001	28.255	-0.098	-0.098	0.000	0.000	0.000	0.000
113	S	122	ASN	0	-0.002	-0.005	31.955	-0.180	-0.180	0.000	0.000	0.000	0.000
114	S	123	THR	0	0.004	-0.013	34.483	-0.276	-0.276	0.000	0.000	0.000	0.000
115	S	124	LEU	0	-0.039	0.008	29.796	-0.115	-0.115	0.000	0.000	0.000	0.000
116	S	125	TRP	0	0.071	0.026	32.421	0.054	0.054	0.000	0.000	0.000	0.000
117	S	126	VAL	0	-0.062	-0.012	36.502	-0.209	-0.209	0.000	0.000	0.000	0.000
118	S	127	THR	0	-0.038	-0.023	36.078	-0.151	-0.151	0.000	0.000	0.000	0.000
119	S	128	ILE	0	0.010	0.001	36.800	0.200	0.200	0.000	0.000	0.000	0.000
120	S	129	MET	0	-0.054	0.003	33.575	0.020	0.020	0.000	0.000	0.000	0.000
121	S	130	TYR	0	0.000	-0.014	36.392	-0.139	-0.139	0.000	0.000	0.000	0.000
122	S	131	GLN	0	0.011	0.003	41.350	0.098	0.098	0.000	0.000	0.000	0.000
123	S	132	THR	0	0.028	0.027	40.799	-0.128	-0.128	0.000	0.000	0.000	0.000
124	S	133	PRO	0	0.040	0.020	43.084	0.112	0.112	0.000	0.000	0.000	0.000
125	S	134	PHE	0	0.085	0.026	37.726	0.004	0.004	0.000	0.000	0.000	0.000
126	S	135	TRP	0	0.021	-0.015	42.483	0.061	0.061	0.000	0.000	0.000	0.000
127	S	136	SER	0	-0.006	0.015	44.784	-0.130	-0.130	0.000	0.000	0.000	0.000
128	S	137	LEU	0	-0.022	-0.003	39.412	-0.001	-0.001	0.000	0.000	0.000	0.000
129	S	138	LEU	0	-0.014	0.006	38.569	0.110	0.110	0.000	0.000	0.000	0.000
130	S	139	PRO	0	0.028	0.008	40.483	0.170	0.170	0.000	0.000	0.000	0.000
131	S	140	VAL	0	0.028	0.020	41.400	0.089	0.089	0.000	0.000	0.000	0.000
132	S	141	ARG	1	0.794	0.888	33.263	-9.135	-9.135	0.000	0.000	0.000	0.000
133	S	142	ALA	0	0.011	-0.008	37.248	0.264	0.264	0.000	0.000	0.000	0.000
134	S	143	LEU	0	-0.015	0.007	38.360	0.129	0.129	0.000	0.000	0.000	0.000
135	S	144	LYS	1	0.843	0.914	33.092	-9.541	-9.541	0.000	0.000	0.000	0.000
136	S	145	GLU	-1	-0.712	-0.847	32.934	9.915	9.915	0.000	0.000	0.000	0.000
137	S	146	LEU	0	-0.009	0.025	33.990	0.288	0.288	0.000	0.000	0.000	0.000
138	S	147	ILE	0	0.012	-0.008	36.157	0.072	0.072	0.000	0.000	0.000	0.000
139	S	148	VAL	0	-0.028	-0.006	30.921	0.111	0.111	0.000	0.000	0.000	0.000
140	S	149	THR	0	0.015	-0.003	31.043	0.380	0.380	0.000	0.000	0.000	0.000
141	S	150	PRO	0	-0.011	-0.011	30.845	0.363	0.363	0.000	0.000	0.000	0.000
142	S	151	VAL	0	0.020	0.015	30.066	0.212	0.212	0.000	0.000	0.000	0.000
143	S	152	GLN	0	-0.013	-0.009	27.117	0.240	0.240	0.000	0.000	0.000	0.000
144	S	153	ILE	0	0.005	0.005	26.507	0.535	0.535	0.000	0.000	0.000	0.000
145	S	154	VAL	0	0.001	-0.005	27.124	0.416	0.416	0.000	0.000	0.000	0.000
146	S	155	LEU	0	0.014	0.003	25.816	0.350	0.350	0.000	0.000	0.000	0.000
147	S	156	VAL	0	0.018	0.005	21.301	0.610	0.610	0.000	0.000	0.000	0.000
148	S	157	TYR	0	-0.010	-0.005	22.208	0.718	0.718	0.000	0.000	0.000	0.000
149	S	158	LEU	0	-0.002	-0.006	23.440	0.396	0.396	0.000	0.000	0.000	0.000
150	S	159	LEU	0	-0.009	0.011	18.125	0.341	0.341	0.000	0.000	0.000	0.000
151	S	160	LEU	0	0.018	0.006	17.046	0.682	0.682	0.000	0.000	0.000	0.000
152	S	161	LYS	1	0.921	0.974	19.125	-12.456	-12.456	0.000	0.000	0.000	0.000
153	S	162	SER	0	-0.005	0.002	20.290	-0.178	-0.178	0.000	0.000	0.000	0.000
154	S	163	GLN	0	0.045	0.004	20.040	0.364	0.364	0.000	0.000	0.000	0.000
155	S	164	VAL	0	0.014	0.013	17.765	0.635	0.635	0.000	0.000	0.000	0.000
156	S	165	ILE	0	0.032	0.020	15.195	1.324	1.324	0.000	0.000	0.000	0.000
157	S	166	GLN	0	-0.026	-0.026	15.003	1.816	1.816	0.000	0.000	0.000	0.000
158	S	167	MET	0	0.012	0.009	15.595	0.954	0.954	0.000	0.000	0.000	0.000
159	S	168	ILE	0	-0.035	-0.023	11.124	1.024	1.024	0.000	0.000	0.000	0.000
160	S	169	GLN	0	0.029	0.009	11.175	2.501	2.501	0.000	0.000	0.000	0.000
161	S	170	ALA	0	-0.019	-0.002	11.107	1.970	1.970	0.000	0.000	0.000	0.000
162	S	171	ARG	1	0.941	0.964	11.251	-22.403	-22.403	0.000	0.000	0.000	0.000
163	S	172	LEU	0	-0.037	0.001	5.880	2.668	2.668	0.000	0.000	0.000	0.000
164	S	173	ASN	0	-0.065	-0.022	6.922	3.303	3.303	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(S:10:ASP)