FMO DATABASE

FMODB ID: 4379N

Calculation Name: 3MHV-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MHV

Chain ID: C

ChEMBL ID:

UniProt ID: P52917

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	106
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-706756.106863
FMO2-HF: Nuclear repulsion	665376.343098
FMO2-HF: Total energy	-41379.763765
FMO2-MP2: Total energy	-41496.870347

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(C:297:GLY)

Summations of interaction energy for fragment #1(C:297:GLY)

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.
-1.725	-0.459	-0.005	-0.73	-0.531	0.003

Interaction energy analysis for fragmet #1(C:297:GLY)

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 : 0.005

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	C	299	PRO	0	-0.017	-0.004	3.862	-0.610	0.656	-0.005	-0.730	-0.531	0.003
4	C	300	ASP	-1	-0.795	-0.901	6.721	-0.898	-0.898	0.000	0.000	0.000	0.000
5	C	301	LEU	0	0.012	0.026	8.053	0.334	0.334	0.000	0.000	0.000	0.000
6	C	302	ALA	0	-0.018	-0.005	11.543	0.076	0.076	0.000	0.000	0.000	0.000
7	C	303	ALA	0	0.009	-0.010	9.204	0.042	0.042	0.000	0.000	0.000	0.000
8	C	304	ARG	1	0.752	0.864	8.716	1.099	1.099	0.000	0.000	0.000	0.000
9	C	305	THR	0	-0.016	-0.022	12.295	0.134	0.134	0.000	0.000	0.000	0.000
10	C	306	THR	0	-0.021	-0.014	14.177	0.018	0.018	0.000	0.000	0.000	0.000
11	C	307	MET	0	-0.006	0.016	9.072	0.005	0.005	0.000	0.000	0.000	0.000
12	C	308	PHE	0	0.029	0.015	14.938	0.075	0.075	0.000	0.000	0.000	0.000
13	C	309	GLU	-1	-0.837	-0.900	17.707	-0.332	-0.332	0.000	0.000	0.000	0.000
14	C	310	ILE	0	-0.039	-0.023	17.253	0.042	0.042	0.000	0.000	0.000	0.000
15	C	311	ASN	0	-0.064	-0.045	16.243	0.062	0.062	0.000	0.000	0.000	0.000
16	C	312	VAL	0	-0.012	0.011	20.140	0.036	0.036	0.000	0.000	0.000	0.000
17	C	313	GLY	0	0.011	0.013	22.961	0.031	0.031	0.000	0.000	0.000	0.000
18	C	314	ASP	-1	-0.938	-0.977	24.637	-0.256	-0.256	0.000	0.000	0.000	0.000
19	C	315	THR	0	-0.070	-0.033	26.630	0.026	0.026	0.000	0.000	0.000	0.000
20	C	316	PRO	0	-0.001	0.004	29.034	-0.003	-0.003	0.000	0.000	0.000	0.000
21	C	317	CYS	0	-0.077	-0.042	27.966	-0.005	-0.005	0.000	0.000	0.000	0.000
22	C	318	VAL	0	0.042	0.014	30.040	0.005	0.005	0.000	0.000	0.000	0.000
23	C	319	LEU	0	-0.039	0.001	24.678	0.006	0.006	0.000	0.000	0.000	0.000
24	C	320	THR	0	0.050	0.002	26.827	-0.009	-0.009	0.000	0.000	0.000	0.000
25	C	321	LYS	1	0.818	0.860	22.900	0.306	0.306	0.000	0.000	0.000	0.000
26	C	322	GLU	-1	-0.930	-0.959	22.583	-0.217	-0.217	0.000	0.000	0.000	0.000
27	C	323	ASP	-1	-0.804	-0.877	22.892	-0.252	-0.252	0.000	0.000	0.000	0.000
28	C	324	TYR	0	0.051	0.017	19.951	-0.034	-0.034	0.000	0.000	0.000	0.000
29	C	325	ARG	1	0.912	0.959	18.367	0.268	0.268	0.000	0.000	0.000	0.000
30	C	326	THR	0	-0.015	0.001	18.096	-0.021	-0.021	0.000	0.000	0.000	0.000
31	C	327	LEU	0	-0.007	-0.004	18.837	-0.009	-0.009	0.000	0.000	0.000	0.000
32	C	328	GLY	0	0.059	0.044	14.820	-0.058	-0.058	0.000	0.000	0.000	0.000
33	C	329	ALA	0	-0.006	-0.013	13.920	-0.083	-0.083	0.000	0.000	0.000	0.000
34	C	330	MET	0	-0.079	-0.042	15.369	0.018	0.018	0.000	0.000	0.000	0.000
35	C	331	THR	0	-0.007	-0.003	13.234	-0.022	-0.022	0.000	0.000	0.000	0.000
36	C	332	GLU	-1	-0.786	-0.894	9.506	-0.965	-0.965	0.000	0.000	0.000	0.000
37	C	333	GLY	0	-0.024	-0.002	7.306	0.121	0.121	0.000	0.000	0.000	0.000
38	C	334	TYR	0	-0.030	0.001	7.488	-0.313	-0.313	0.000	0.000	0.000	0.000
39	C	335	SER	0	-0.014	-0.043	7.930	-0.466	-0.466	0.000	0.000	0.000	0.000
40	C	336	GLY	0	0.057	-0.008	8.904	0.280	0.280	0.000	0.000	0.000	0.000
41	C	337	SER	0	-0.024	-0.015	11.087	0.194	0.194	0.000	0.000	0.000	0.000
42	C	338	ASP	-1	-0.814	-0.863	11.117	-0.881	-0.881	0.000	0.000	0.000	0.000
43	C	339	ILE	0	0.000	-0.002	11.517	0.119	0.119	0.000	0.000	0.000	0.000
44	C	340	ALA	0	-0.002	0.005	14.870	0.105	0.105	0.000	0.000	0.000	0.000
45	C	341	VAL	0	-0.024	-0.011	16.816	0.087	0.087	0.000	0.000	0.000	0.000
46	C	342	VAL	0	-0.005	-0.002	16.818	0.063	0.063	0.000	0.000	0.000	0.000
47	C	343	VAL	0	-0.028	-0.027	18.692	0.060	0.060	0.000	0.000	0.000	0.000
48	C	344	LYS	1	0.891	0.956	20.878	0.332	0.332	0.000	0.000	0.000	0.000
49	C	345	ASP	-1	-0.796	-0.860	22.422	-0.226	-0.226	0.000	0.000	0.000	0.000
50	C	346	ALA	0	0.014	0.009	23.260	0.036	0.036	0.000	0.000	0.000	0.000
51	C	347	LEU	0	0.043	0.020	24.971	0.001	0.001	0.000	0.000	0.000	0.000
52	C	348	MET	0	0.024	0.014	26.814	-0.001	-0.001	0.000	0.000	0.000	0.000
53	C	349	GLN	0	-0.020	-0.002	27.134	0.034	0.034	0.000	0.000	0.000	0.000
54	C	350	PRO	0	0.025	0.007	30.770	0.012	0.012	0.000	0.000	0.000	0.000
55	C	351	ILE	0	0.008	0.014	33.078	0.009	0.009	0.000	0.000	0.000	0.000
56	C	352	ARG	1	0.854	0.897	26.973	0.232	0.232	0.000	0.000	0.000	0.000
57	C	353	LYS	1	0.793	0.899	32.308	0.183	0.183	0.000	0.000	0.000	0.000
58	C	354	ILE	0	0.045	0.010	36.487	0.008	0.008	0.000	0.000	0.000	0.000
59	C	355	GLN	0	-0.064	-0.027	36.016	0.001	0.001	0.000	0.000	0.000	0.000
60	C	356	SER	0	-0.073	-0.037	37.191	0.005	0.005	0.000	0.000	0.000	0.000
61	C	357	ALA	0	-0.003	-0.003	39.704	0.006	0.006	0.000	0.000	0.000	0.000
62	C	358	THR	0	-0.040	-0.005	41.473	0.000	0.000	0.000	0.000	0.000	0.000
63	C	359	HIS	0	0.015	-0.022	44.884	0.004	0.004	0.000	0.000	0.000	0.000
64	C	360	PHE	0	-0.031	-0.014	42.761	-0.006	-0.006	0.000	0.000	0.000	0.000
65	C	361	LYS	1	0.913	0.951	43.598	0.098	0.098	0.000	0.000	0.000	0.000
66	C	362	ASP	-1	-0.806	-0.908	46.492	-0.085	-0.085	0.000	0.000	0.000	0.000
67	C	363	VAL	0	-0.047	-0.029	44.265	0.002	0.002	0.000	0.000	0.000	0.000
68	C	364	SER	0	-0.052	-0.032	47.027	-0.003	-0.003	0.000	0.000	0.000	0.000
69	C	365	THR	0	-0.062	-0.037	47.600	0.003	0.003	0.000	0.000	0.000	0.000
70	C	366	GLU	-1	-0.994	-0.983	50.452	-0.063	-0.063	0.000	0.000	0.000	0.000
71	C	367	ASP	-1	-0.859	-0.931	52.257	-0.076	-0.076	0.000	0.000	0.000	0.000
72	C	368	ASP	-1	-1.022	-0.996	49.846	-0.085	-0.085	0.000	0.000	0.000	0.000
73	C	369	GLU	-1	-0.854	-0.919	48.285	-0.089	-0.089	0.000	0.000	0.000	0.000
74	C	370	THR	0	-0.067	-0.039	49.818	0.000	0.000	0.000	0.000	0.000	0.000
75	C	371	ARG	1	0.848	0.922	50.655	0.075	0.075	0.000	0.000	0.000	0.000
76	C	372	LYN	0	-0.001	0.000	45.031	-0.004	-0.004	0.000	0.000	0.000	0.000
77	C	373	LEU	0	-0.043	-0.025	45.978	-0.001	-0.001	0.000	0.000	0.000	0.000
78	C	374	THR	0	-0.011	-0.008	41.444	-0.006	-0.006	0.000	0.000	0.000	0.000
79	C	375	PRO	0	-0.036	-0.021	39.167	0.004	0.004	0.000	0.000	0.000	0.000
80	C	376	CYS	0	-0.097	-0.019	41.536	-0.002	-0.002	0.000	0.000	0.000	0.000
81	C	377	SER	0	-0.040	-0.026	42.753	0.001	0.001	0.000	0.000	0.000	0.000
82	C	378	PRO	0	0.044	0.006	43.991	0.001	0.001	0.000	0.000	0.000	0.000
83	C	379	GLY	0	-0.045	-0.018	46.516	0.004	0.004	0.000	0.000	0.000	0.000
84	C	380	ASP	-1	-0.806	-0.867	44.367	-0.094	-0.094	0.000	0.000	0.000	0.000
85	C	381	ASP	-1	-0.887	-0.957	47.541	-0.063	-0.063	0.000	0.000	0.000	0.000
86	C	382	GLY	0	0.002	-0.006	49.730	-0.003	-0.003	0.000	0.000	0.000	0.000
87	C	383	ALA	0	-0.051	-0.016	48.419	-0.002	-0.002	0.000	0.000	0.000	0.000
88	C	384	ILE	0	-0.035	-0.017	49.627	0.004	0.004	0.000	0.000	0.000	0.000
89	C	385	GLU	-1	-0.962	-0.979	49.349	-0.073	-0.073	0.000	0.000	0.000	0.000
90	C	386	MET	0	0.016	0.004	48.583	0.002	0.002	0.000	0.000	0.000	0.000
91	C	387	SER	0	-0.014	0.003	44.329	-0.004	-0.004	0.000	0.000	0.000	0.000
92	C	399	PRO	0	0.015	-0.014	36.205	0.002	0.002	0.000	0.000	0.000	0.000
93	C	400	ASP	-1	-0.887	-0.933	34.044	-0.161	-0.161	0.000	0.000	0.000	0.000
94	C	401	LEU	0	-0.042	-0.022	28.031	-0.003	-0.003	0.000	0.000	0.000	0.000
95	C	402	THR	0	0.010	0.010	29.596	-0.006	-0.006	0.000	0.000	0.000	0.000
96	C	403	ILE	0	0.051	0.015	23.892	-0.009	-0.009	0.000	0.000	0.000	0.000
97	C	404	LYN	0	-0.009	-0.012	25.901	-0.014	-0.014	0.000	0.000	0.000	0.000
98	C	405	ASP	-1	-0.809	-0.891	27.510	-0.198	-0.198	0.000	0.000	0.000	0.000
99	C	406	PHE	0	0.033	0.000	21.943	-0.008	-0.008	0.000	0.000	0.000	0.000
100	C	407	LEU	0	-0.015	-0.007	22.603	-0.019	-0.019	0.000	0.000	0.000	0.000
101	C	408	LYS	1	0.873	0.934	23.572	0.189	0.189	0.000	0.000	0.000	0.000
102	C	409	ALA	0	0.050	0.035	22.273	0.005	0.005	0.000	0.000	0.000	0.000
103	C	410	ILE	0	-0.021	0.001	17.973	-0.028	-0.028	0.000	0.000	0.000	0.000
104	C	411	LYS	1	0.917	0.961	19.579	0.172	0.172	0.000	0.000	0.000	0.000
105	C	412	SER	0	-0.076	-0.044	22.310	0.015	0.015	0.000	0.000	0.000	0.000
106	C	413	THR	0	-0.017	-0.010	17.999	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:297:GLY)