FMO DATABASE

FMODB ID: K3N93

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	OptHSide
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	-705510.292477
FMO2-HF: Nuclear repulsion	664131.506259
FMO2-HF: Total energy	-41378.786219
FMO2-MP2: Total energy	-41496.049814

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.
-1.58	0.253	-0.017	-1.043	-0.772	0.005

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 : 0.010

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

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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	-0.007	-0.017	3.794	-0.466	1.367	-0.017	-1.043	-0.772	0.005
4	C	300	ASP	-1	-0.733	-0.878	6.811	-0.896	-0.896	0.000	0.000	0.000	0.000
5	C	301	LEU	0	0.004	0.026	8.362	0.240	0.240	0.000	0.000	0.000	0.000
6	C	302	ALA	0	-0.080	-0.043	11.021	0.099	0.099	0.000	0.000	0.000	0.000
7	C	303	ALA	0	-0.022	-0.017	8.839	0.025	0.025	0.000	0.000	0.000	0.000
8	C	304	ARG	1	0.729	0.868	8.698	0.987	0.987	0.000	0.000	0.000	0.000
9	C	305	THR	0	-0.031	-0.016	12.389	0.127	0.127	0.000	0.000	0.000	0.000
10	C	306	THR	0	0.002	-0.014	14.206	0.013	0.013	0.000	0.000	0.000	0.000
11	C	307	MET	0	-0.008	0.011	9.644	0.011	0.011	0.000	0.000	0.000	0.000
12	C	308	PHE	0	0.046	0.027	15.258	0.053	0.053	0.000	0.000	0.000	0.000
13	C	309	GLU	-1	-0.838	-0.891	18.085	-0.315	-0.315	0.000	0.000	0.000	0.000
14	C	310	ILE	0	-0.028	-0.015	17.414	0.027	0.027	0.000	0.000	0.000	0.000
15	C	311	ASN	0	-0.055	-0.033	16.897	0.053	0.053	0.000	0.000	0.000	0.000
16	C	312	VAL	0	-0.042	-0.005	20.717	0.034	0.034	0.000	0.000	0.000	0.000
17	C	313	GLY	0	-0.011	-0.004	23.190	0.029	0.029	0.000	0.000	0.000	0.000
18	C	314	ASP	-1	-0.921	-0.969	24.946	-0.244	-0.244	0.000	0.000	0.000	0.000
19	C	315	THR	0	-0.076	-0.033	26.898	0.024	0.024	0.000	0.000	0.000	0.000
20	C	316	PRO	0	0.005	0.002	29.265	-0.005	-0.005	0.000	0.000	0.000	0.000
21	C	317	CYS	0	-0.068	-0.033	28.048	-0.003	-0.003	0.000	0.000	0.000	0.000
22	C	318	VAL	0	0.028	0.004	29.932	0.007	0.007	0.000	0.000	0.000	0.000
23	C	319	LEU	0	-0.046	0.010	25.256	0.008	0.008	0.000	0.000	0.000	0.000
24	C	320	THR	0	0.046	0.019	26.667	-0.011	-0.011	0.000	0.000	0.000	0.000
25	C	321	LYS	1	0.847	0.865	22.680	0.296	0.296	0.000	0.000	0.000	0.000
26	C	322	GLU	-1	-0.958	-0.966	22.790	-0.192	-0.192	0.000	0.000	0.000	0.000
27	C	323	ASP	-1	-0.785	-0.896	23.109	-0.228	-0.228	0.000	0.000	0.000	0.000
28	C	324	TYR	0	0.020	0.004	19.833	-0.027	-0.027	0.000	0.000	0.000	0.000
29	C	325	ARG	1	0.919	0.958	18.559	0.227	0.227	0.000	0.000	0.000	0.000
30	C	326	THR	0	-0.015	0.004	18.310	-0.010	-0.010	0.000	0.000	0.000	0.000
31	C	327	LEU	0	-0.008	-0.002	18.672	-0.008	-0.008	0.000	0.000	0.000	0.000
32	C	328	GLY	0	0.072	0.064	15.151	-0.065	-0.065	0.000	0.000	0.000	0.000
33	C	329	ALA	0	0.014	0.000	13.909	-0.090	-0.090	0.000	0.000	0.000	0.000
34	C	330	MET	0	-0.074	-0.039	15.017	0.019	0.019	0.000	0.000	0.000	0.000
35	C	331	THR	0	-0.023	-0.024	13.128	-0.025	-0.025	0.000	0.000	0.000	0.000
36	C	332	GLU	-1	-0.764	-0.895	9.428	-0.847	-0.847	0.000	0.000	0.000	0.000
37	C	333	GLY	0	-0.028	-0.001	7.522	0.129	0.129	0.000	0.000	0.000	0.000
38	C	334	TYR	0	-0.047	-0.007	8.576	-0.065	-0.065	0.000	0.000	0.000	0.000
39	C	335	SER	0	-0.036	-0.064	8.290	-0.507	-0.507	0.000	0.000	0.000	0.000
40	C	336	GLY	0	0.037	-0.006	9.347	0.269	0.269	0.000	0.000	0.000	0.000
41	C	337	SER	0	0.032	0.015	11.406	0.157	0.157	0.000	0.000	0.000	0.000
42	C	338	ASP	-1	-0.812	-0.868	11.471	-0.916	-0.916	0.000	0.000	0.000	0.000
43	C	339	ILE	0	0.018	-0.001	11.351	0.118	0.118	0.000	0.000	0.000	0.000
44	C	340	ALA	0	-0.006	0.002	15.076	0.097	0.097	0.000	0.000	0.000	0.000
45	C	341	VAL	0	-0.059	-0.024	16.832	0.091	0.091	0.000	0.000	0.000	0.000
46	C	342	VAL	0	-0.024	-0.014	16.953	0.062	0.062	0.000	0.000	0.000	0.000
47	C	343	VAL	0	-0.003	-0.009	19.091	0.056	0.056	0.000	0.000	0.000	0.000
48	C	344	LYS	1	0.882	0.948	21.322	0.333	0.333	0.000	0.000	0.000	0.000
49	C	345	ASP	-1	-0.856	-0.913	22.834	-0.228	-0.228	0.000	0.000	0.000	0.000
50	C	346	ALA	0	0.036	0.025	23.875	0.035	0.035	0.000	0.000	0.000	0.000
51	C	347	LEU	0	0.084	0.036	25.371	0.001	0.001	0.000	0.000	0.000	0.000
52	C	348	MET	0	-0.022	-0.010	27.056	0.001	0.001	0.000	0.000	0.000	0.000
53	C	349	GLN	0	-0.048	-0.026	27.473	0.028	0.028	0.000	0.000	0.000	0.000
54	C	350	PRO	0	-0.013	-0.007	30.779	0.012	0.012	0.000	0.000	0.000	0.000
55	C	351	ILE	0	0.023	0.014	32.996	0.009	0.009	0.000	0.000	0.000	0.000
56	C	352	ARG	1	0.911	0.937	27.425	0.228	0.228	0.000	0.000	0.000	0.000
57	C	353	LYS	1	0.739	0.852	32.523	0.176	0.176	0.000	0.000	0.000	0.000
58	C	354	ILE	0	0.058	0.006	36.767	0.007	0.007	0.000	0.000	0.000	0.000
59	C	355	GLN	0	-0.071	-0.018	36.289	0.000	0.000	0.000	0.000	0.000	0.000
60	C	356	SER	0	-0.065	-0.030	37.432	0.005	0.005	0.000	0.000	0.000	0.000
61	C	357	ALA	0	-0.023	-0.016	39.826	0.007	0.007	0.000	0.000	0.000	0.000
62	C	358	THR	0	-0.003	0.010	41.598	-0.001	-0.001	0.000	0.000	0.000	0.000
63	C	359	HIS	0	0.056	-0.003	45.296	0.004	0.004	0.000	0.000	0.000	0.000
64	C	360	PHE	0	-0.038	-0.007	43.060	-0.005	-0.005	0.000	0.000	0.000	0.000
65	C	361	LYS	1	0.904	0.939	44.042	0.093	0.093	0.000	0.000	0.000	0.000
66	C	362	ASP	-1	-0.840	-0.940	46.995	-0.082	-0.082	0.000	0.000	0.000	0.000
67	C	363	VAL	0	-0.042	-0.031	44.577	0.002	0.002	0.000	0.000	0.000	0.000
68	C	364	SER	0	-0.065	-0.017	47.409	-0.002	-0.002	0.000	0.000	0.000	0.000
69	C	365	THR	0	-0.052	-0.032	47.670	0.004	0.004	0.000	0.000	0.000	0.000
70	C	366	GLU	-1	-1.013	-0.991	50.430	-0.060	-0.060	0.000	0.000	0.000	0.000
71	C	367	ASP	-1	-0.858	-0.925	52.509	-0.073	-0.073	0.000	0.000	0.000	0.000
72	C	368	ASP	-1	-1.045	-1.009	49.821	-0.083	-0.083	0.000	0.000	0.000	0.000
73	C	369	GLU	-1	-0.839	-0.927	48.691	-0.083	-0.083	0.000	0.000	0.000	0.000
74	C	370	THR	0	-0.028	-0.024	50.047	0.000	0.000	0.000	0.000	0.000	0.000
75	C	371	ARG	1	0.837	0.918	51.115	0.073	0.073	0.000	0.000	0.000	0.000
76	C	372	LYN	0	0.031	0.021	45.288	-0.003	-0.003	0.000	0.000	0.000	0.000
77	C	373	LEU	0	-0.021	-0.018	46.466	0.000	0.000	0.000	0.000	0.000	0.000
78	C	374	THR	0	-0.034	-0.014	41.580	-0.005	-0.005	0.000	0.000	0.000	0.000
79	C	375	PRO	0	-0.038	0.002	39.602	0.004	0.004	0.000	0.000	0.000	0.000
80	C	376	CYS	0	-0.112	-0.029	41.573	-0.002	-0.002	0.000	0.000	0.000	0.000
81	C	377	SER	0	-0.034	-0.027	42.601	0.003	0.003	0.000	0.000	0.000	0.000
82	C	378	PRO	0	0.068	0.008	43.893	0.000	0.000	0.000	0.000	0.000	0.000
83	C	379	GLY	0	-0.036	-0.012	46.759	0.004	0.004	0.000	0.000	0.000	0.000
84	C	380	ASP	-1	-0.813	-0.890	44.243	-0.091	-0.091	0.000	0.000	0.000	0.000
85	C	381	ASP	-1	-0.923	-0.974	47.557	-0.061	-0.061	0.000	0.000	0.000	0.000
86	C	382	GLY	0	0.020	0.003	50.182	-0.003	-0.003	0.000	0.000	0.000	0.000
87	C	383	ALA	0	-0.073	-0.004	48.940	-0.001	-0.001	0.000	0.000	0.000	0.000
88	C	384	ILE	0	-0.016	-0.001	49.665	0.004	0.004	0.000	0.000	0.000	0.000
89	C	385	GLU	-1	-0.975	-0.996	49.818	-0.072	-0.072	0.000	0.000	0.000	0.000
90	C	386	MET	0	0.005	-0.005	48.969	0.002	0.002	0.000	0.000	0.000	0.000
91	C	387	SER	0	-0.020	0.010	45.238	-0.005	-0.005	0.000	0.000	0.000	0.000
92	C	399	PRO	0	-0.005	-0.024	36.286	0.002	0.002	0.000	0.000	0.000	0.000
93	C	400	ASP	-1	-0.893	-0.929	34.456	-0.150	-0.150	0.000	0.000	0.000	0.000
94	C	401	LEU	0	-0.043	-0.031	28.226	-0.002	-0.002	0.000	0.000	0.000	0.000
95	C	402	THR	0	0.002	0.012	29.877	-0.005	-0.005	0.000	0.000	0.000	0.000
96	C	403	ILE	0	0.096	0.034	24.334	-0.012	-0.012	0.000	0.000	0.000	0.000
97	C	404	LYN	0	-0.033	-0.030	26.148	-0.012	-0.012	0.000	0.000	0.000	0.000
98	C	405	ASP	-1	-0.815	-0.903	27.877	-0.189	-0.189	0.000	0.000	0.000	0.000
99	C	406	PHE	0	0.029	0.003	21.941	-0.007	-0.007	0.000	0.000	0.000	0.000
100	C	407	LEU	0	-0.010	0.002	22.684	-0.018	-0.018	0.000	0.000	0.000	0.000
101	C	408	LYS	1	0.969	0.984	23.819	0.169	0.169	0.000	0.000	0.000	0.000
102	C	409	ALA	0	0.007	0.007	23.084	0.007	0.007	0.000	0.000	0.000	0.000
103	C	410	ILE	0	-0.006	0.011	18.432	-0.033	-0.033	0.000	0.000	0.000	0.000
104	C	411	LYS	1	0.942	0.968	19.987	0.154	0.154	0.000	0.000	0.000	0.000
105	C	412	SER	0	-0.074	-0.024	22.496	0.009	0.009	0.000	0.000	0.000	0.000
106	C	413	THR	0	0.012	0.009	18.397	-0.006	-0.006	0.000	0.000	0.000	0.000

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