FMO DATABASE

FMODB ID: MVNMZ

Calculation Name: 5O7H-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5O7H

Chain ID: B

ChEMBL ID:

UniProt ID: A4Y6G2

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:

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	135
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1128292.430043
FMO2-HF: Nuclear repulsion	1074987.611451
FMO2-HF: Total energy	-53304.818592
FMO2-MP2: Total energy	-53462.191273

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(B:15:MET)

Summations of interaction energy for fragment #1(B:15:MET)

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.
-18.106	-10.366	9.465	-5.053	-12.151	-0.032

Interaction energy analysis for fragmet #1(B:15:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.009

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	B	17	GLU	-1	-0.835	-0.938	3.249	-3.142	-1.012	0.047	-1.143	-1.034	0.001
4	B	18	ALA	0	0.003	0.001	5.751	0.398	0.398	0.000	0.000	0.000	0.000
5	B	19	GLU	-1	-0.838	-0.905	2.252	-10.050	-6.605	5.463	-3.243	-5.664	-0.033
6	B	20	LEU	0	0.064	0.027	2.326	1.658	3.798	3.048	-1.635	-3.554	-0.003
7	B	21	SER	0	0.055	0.032	3.284	0.954	-0.081	0.075	1.369	-0.409	-0.001
8	B	22	SER	0	0.005	-0.026	6.566	0.056	0.056	0.000	0.000	0.000	0.000
9	B	23	LYS	1	0.814	0.889	2.633	-3.797	-2.762	0.833	-0.398	-1.470	0.004
10	B	24	VAL	0	0.003	0.003	6.342	-0.819	-0.794	-0.001	-0.003	-0.020	0.000
11	B	25	PHE	0	0.038	0.025	8.335	-0.447	-0.447	0.000	0.000	0.000	0.000
12	B	26	THR	0	-0.006	-0.006	9.913	-0.314	-0.314	0.000	0.000	0.000	0.000
13	B	27	LYS	1	0.909	0.946	8.496	-1.120	-1.120	0.000	0.000	0.000	0.000
14	B	28	PHE	0	0.013	0.010	11.555	-0.143	-0.143	0.000	0.000	0.000	0.000
15	B	29	HIS	0	-0.033	-0.015	13.850	-0.115	-0.115	0.000	0.000	0.000	0.000
16	B	30	LYS	1	0.927	0.947	14.484	-0.362	-0.362	0.000	0.000	0.000	0.000
17	B	31	ALA	0	0.030	0.036	16.312	-0.054	-0.054	0.000	0.000	0.000	0.000
18	B	32	LEU	0	0.010	0.018	17.889	-0.046	-0.046	0.000	0.000	0.000	0.000
19	B	33	VAL	0	-0.050	-0.019	19.676	-0.024	-0.024	0.000	0.000	0.000	0.000
20	B	34	THR	0	-0.036	-0.025	19.577	-0.026	-0.026	0.000	0.000	0.000	0.000
21	B	35	LEU	0	0.003	0.009	21.733	-0.017	-0.017	0.000	0.000	0.000	0.000
22	B	36	ASN	0	-0.046	-0.022	23.347	-0.014	-0.014	0.000	0.000	0.000	0.000
23	B	37	SER	0	0.007	0.005	23.914	-0.021	-0.021	0.000	0.000	0.000	0.000
24	B	38	HIS	1	0.954	0.973	25.047	-0.116	-0.116	0.000	0.000	0.000	0.000
25	B	39	LYS	1	1.013	0.997	26.721	-0.114	-0.114	0.000	0.000	0.000	0.000
26	B	40	ILE	0	-0.027	0.012	21.246	-0.003	-0.003	0.000	0.000	0.000	0.000
27	B	41	GLY	0	0.080	0.035	22.355	0.005	0.005	0.000	0.000	0.000	0.000
28	B	42	ILE	0	-0.043	-0.036	16.155	0.030	0.030	0.000	0.000	0.000	0.000
29	B	43	SER	0	-0.015	-0.013	18.604	-0.037	-0.037	0.000	0.000	0.000	0.000
30	B	44	PHE	0	0.016	-0.009	14.295	0.021	0.021	0.000	0.000	0.000	0.000
31	B	45	PRO	0	-0.008	0.006	17.448	-0.020	-0.020	0.000	0.000	0.000	0.000
32	B	46	GLN	0	0.059	0.029	16.000	0.014	0.014	0.000	0.000	0.000	0.000
33	B	47	MET	0	-0.029	0.010	16.278	-0.013	-0.013	0.000	0.000	0.000	0.000
34	B	48	LYS	1	0.911	0.925	17.139	-0.097	-0.097	0.000	0.000	0.000	0.000
35	B	49	LEU	0	0.020	0.020	18.039	-0.005	-0.005	0.000	0.000	0.000	0.000
36	B	50	SER	0	0.051	0.028	13.411	0.010	0.010	0.000	0.000	0.000	0.000
37	B	51	LEU	0	-0.045	-0.017	8.488	0.035	0.035	0.000	0.000	0.000	0.000
38	B	52	GLY	0	0.022	0.007	13.092	-0.047	-0.047	0.000	0.000	0.000	0.000
39	B	53	GLN	0	-0.015	-0.002	10.599	0.071	0.071	0.000	0.000	0.000	0.000
40	B	54	LEU	0	-0.039	-0.008	11.262	0.017	0.017	0.000	0.000	0.000	0.000
41	B	55	PHE	0	-0.018	-0.022	10.895	0.023	0.023	0.000	0.000	0.000	0.000
42	B	56	ARG	1	0.918	0.963	14.686	-0.153	-0.153	0.000	0.000	0.000	0.000
43	B	57	ILE	0	0.008	0.013	15.863	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	58	HIS	0	0.012	0.001	19.658	-0.025	-0.025	0.000	0.000	0.000	0.000
45	B	59	GLY	0	0.037	-0.001	23.426	0.011	0.011	0.000	0.000	0.000	0.000
46	B	60	ASP	-1	-0.955	-0.953	23.804	0.110	0.110	0.000	0.000	0.000	0.000
47	B	93	GLN	0	0.014	0.002	25.562	0.007	0.007	0.000	0.000	0.000	0.000
48	B	94	TYR	0	-0.001	-0.018	28.947	0.006	0.006	0.000	0.000	0.000	0.000
49	B	95	ARG	1	0.969	1.012	23.842	-0.115	-0.115	0.000	0.000	0.000	0.000
50	B	96	ILE	0	0.055	0.042	26.525	0.005	0.005	0.000	0.000	0.000	0.000
51	B	97	VAL	0	-0.049	-0.017	20.216	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	98	SER	0	0.065	0.036	23.180	-0.001	-0.001	0.000	0.000	0.000	0.000
53	B	99	VAL	0	-0.028	-0.012	20.451	0.012	0.012	0.000	0.000	0.000	0.000
54	B	100	LYS	1	0.883	0.948	21.712	-0.141	-0.141	0.000	0.000	0.000	0.000
55	B	101	ARG	1	0.965	0.972	21.956	-0.136	-0.136	0.000	0.000	0.000	0.000
56	B	102	SER	0	0.036	0.006	24.106	-0.012	-0.012	0.000	0.000	0.000	0.000
57	B	103	ASN	0	-0.006	0.000	26.799	0.008	0.008	0.000	0.000	0.000	0.000
58	B	104	LEU	0	-0.014	0.009	28.646	-0.007	-0.007	0.000	0.000	0.000	0.000
59	B	105	SER	0	0.026	-0.001	25.248	0.005	0.005	0.000	0.000	0.000	0.000
60	B	106	LYS	1	1.089	1.037	23.622	-0.061	-0.061	0.000	0.000	0.000	0.000
61	B	107	ALA	0	0.026	0.018	25.926	-0.006	-0.006	0.000	0.000	0.000	0.000
62	B	108	LYS	1	0.889	0.925	27.893	-0.082	-0.082	0.000	0.000	0.000	0.000
63	B	109	LEU	0	0.029	0.030	30.688	-0.003	-0.003	0.000	0.000	0.000	0.000
64	B	110	LYS	1	1.002	0.996	29.023	-0.040	-0.040	0.000	0.000	0.000	0.000
65	B	111	ARG	1	0.961	0.982	31.942	-0.063	-0.063	0.000	0.000	0.000	0.000
66	B	112	LEU	0	-0.025	-0.015	33.597	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	113	ILE	0	0.017	0.000	34.625	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	114	ALA	0	-0.013	0.002	35.656	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	115	ARG	1	0.896	0.946	36.876	-0.045	-0.045	0.000	0.000	0.000	0.000
70	B	116	GLY	0	0.063	0.052	39.555	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	117	SER	0	-0.072	-0.035	40.083	0.000	0.000	0.000	0.000	0.000	0.000
72	B	118	ILE	0	-0.060	-0.034	37.509	0.002	0.002	0.000	0.000	0.000	0.000
73	B	119	ASP	-1	-0.719	-0.850	40.817	0.024	0.024	0.000	0.000	0.000	0.000
74	B	120	LYS	1	0.986	0.995	41.166	-0.017	-0.017	0.000	0.000	0.000	0.000
75	B	121	ASP	-1	-0.815	-0.903	40.891	0.028	0.028	0.000	0.000	0.000	0.000
76	B	122	GLY	0	0.010	0.005	40.716	0.002	0.002	0.000	0.000	0.000	0.000
77	B	123	GLU	-1	-0.850	-0.934	36.034	0.033	0.033	0.000	0.000	0.000	0.000
78	B	124	LYS	1	0.845	0.920	36.105	-0.022	-0.022	0.000	0.000	0.000	0.000
79	B	125	ARG	1	0.931	0.948	36.999	-0.030	-0.030	0.000	0.000	0.000	0.000
80	B	126	TYR	0	-0.041	-0.037	30.665	0.005	0.005	0.000	0.000	0.000	0.000
81	B	127	LYS	1	0.844	0.898	31.963	-0.030	-0.030	0.000	0.000	0.000	0.000
82	B	128	VAL	0	0.044	0.032	32.039	0.003	0.003	0.000	0.000	0.000	0.000
83	B	129	LYS	1	0.968	0.995	33.265	-0.050	-0.050	0.000	0.000	0.000	0.000
84	B	130	MET	0	-0.077	-0.037	27.888	0.005	0.005	0.000	0.000	0.000	0.000
85	B	131	LEU	0	-0.032	-0.023	26.979	0.005	0.005	0.000	0.000	0.000	0.000
86	B	132	GLY	0	0.041	0.043	28.752	0.000	0.000	0.000	0.000	0.000	0.000
87	B	133	GLN	0	-0.019	0.016	27.257	0.002	0.002	0.000	0.000	0.000	0.000
88	B	134	GLY	0	0.057	0.021	25.300	0.002	0.002	0.000	0.000	0.000	0.000
89	B	135	PHE	0	-0.098	-0.058	22.194	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	136	ASP	-1	-0.863	-0.924	21.590	0.103	0.103	0.000	0.000	0.000	0.000
91	B	137	ASN	0	-0.034	-0.013	20.918	-0.003	-0.003	0.000	0.000	0.000	0.000
92	B	138	PRO	0	0.039	0.016	16.011	0.006	0.006	0.000	0.000	0.000	0.000
93	B	139	TYR	0	-0.016	-0.017	13.210	0.005	0.005	0.000	0.000	0.000	0.000
94	B	140	LEU	0	0.008	-0.003	8.883	0.030	0.030	0.000	0.000	0.000	0.000
95	B	141	ASP	-1	-0.778	-0.847	10.851	0.179	0.179	0.000	0.000	0.000	0.000
96	B	142	LEU	0	-0.043	0.011	10.451	0.157	0.157	0.000	0.000	0.000	0.000
97	B	143	PHE	0	0.074	0.018	6.367	-0.145	-0.145	0.000	0.000	0.000	0.000
98	B	144	SER	0	-0.017	-0.016	10.927	0.046	0.046	0.000	0.000	0.000	0.000
99	B	145	SER	0	0.012	0.003	13.343	-0.043	-0.043	0.000	0.000	0.000	0.000
100	B	146	SER	0	0.002	0.018	14.993	-0.025	-0.025	0.000	0.000	0.000	0.000
101	B	147	THR	0	0.008	-0.008	18.229	-0.022	-0.022	0.000	0.000	0.000	0.000
102	B	148	GLY	0	0.032	0.023	16.282	-0.017	-0.017	0.000	0.000	0.000	0.000
103	B	149	GLN	0	-0.068	-0.026	16.860	-0.026	-0.026	0.000	0.000	0.000	0.000
104	B	150	VAL	0	0.037	0.014	12.088	0.042	0.042	0.000	0.000	0.000	0.000
105	B	151	TYR	0	-0.055	-0.021	14.453	-0.044	-0.044	0.000	0.000	0.000	0.000
106	B	152	ARG	1	0.856	0.906	14.378	-0.123	-0.123	0.000	0.000	0.000	0.000
107	B	153	LYS	1	0.785	0.923	15.605	-0.356	-0.356	0.000	0.000	0.000	0.000
108	B	154	PHE	0	0.035	0.008	16.417	0.019	0.019	0.000	0.000	0.000	0.000
109	B	155	PHE	0	-0.004	-0.007	14.421	0.010	0.010	0.000	0.000	0.000	0.000
110	B	156	GLU	-1	-0.853	-0.922	19.929	0.111	0.111	0.000	0.000	0.000	0.000
111	B	157	PHE	0	-0.001	-0.026	18.765	0.013	0.013	0.000	0.000	0.000	0.000
112	B	158	SER	0	0.020	0.013	24.881	-0.010	-0.010	0.000	0.000	0.000	0.000
113	B	159	ASP	-1	-0.903	-0.962	27.431	0.086	0.086	0.000	0.000	0.000	0.000
114	B	160	ILE	0	-0.025	-0.008	29.087	0.001	0.001	0.000	0.000	0.000	0.000
115	B	161	GLN	0	-0.097	-0.074	31.580	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	162	ALA	0	0.110	0.093	34.509	0.001	0.001	0.000	0.000	0.000	0.000
117	B	163	HIS	0	0.004	-0.006	36.007	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	164	PRO	0	-0.018	0.011	33.020	0.002	0.002	0.000	0.000	0.000	0.000
119	B	165	LEU	0	-0.014	-0.025	33.509	-0.005	-0.005	0.000	0.000	0.000	0.000
120	B	166	ASP	-1	-0.875	-0.926	33.005	0.092	0.092	0.000	0.000	0.000	0.000
121	B	167	GLY	0	0.018	0.028	32.004	0.004	0.004	0.000	0.000	0.000	0.000
122	B	168	GLU	-1	-0.966	-1.007	29.085	0.108	0.108	0.000	0.000	0.000	0.000
123	B	169	PHE	0	-0.095	-0.043	24.086	0.003	0.003	0.000	0.000	0.000	0.000
124	B	170	ASP	-1	-0.797	-0.911	22.361	0.234	0.234	0.000	0.000	0.000	0.000
125	B	171	SER	0	0.004	-0.015	20.832	0.008	0.008	0.000	0.000	0.000	0.000
126	B	172	TYR	0	-0.072	-0.061	16.672	0.024	0.024	0.000	0.000	0.000	0.000
127	B	173	GLY	0	0.038	0.041	18.786	0.023	0.023	0.000	0.000	0.000	0.000
128	B	174	LEU	0	-0.050	-0.029	19.311	-0.009	-0.009	0.000	0.000	0.000	0.000
129	B	175	SER	0	0.031	0.000	22.617	-0.010	-0.010	0.000	0.000	0.000	0.000
130	B	176	LYS	1	0.850	0.924	26.317	-0.122	-0.122	0.000	0.000	0.000	0.000
131	B	177	THR	0	-0.007	0.007	28.930	-0.004	-0.004	0.000	0.000	0.000	0.000
132	B	178	ALA	0	0.059	0.039	27.695	-0.005	-0.005	0.000	0.000	0.000	0.000
133	B	179	THR	0	0.049	0.019	27.934	0.007	0.007	0.000	0.000	0.000	0.000
134	B	180	VAL	0	-0.089	-0.047	23.611	0.008	0.008	0.000	0.000	0.000	0.000
135	B	181	PRO	0	-0.046	-0.013	24.490	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:15:MET)