FMO DATABASE

FMODB ID: MV7QZ

Calculation Name: 3O6U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3O6U

Chain ID: A

ChEMBL ID:

UniProt ID: Q8XI95

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:

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	122
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-992201.867435
FMO2-HF: Nuclear repulsion	944861.871891
FMO2-HF: Total energy	-47339.995544
FMO2-MP2: Total energy	-47477.949722

3D Structure Molmil

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:28:MET)

Summations of interaction energy for fragment #1(A:28: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.
-20.057	-18.582	13.108	-6.558	-8.025	-0.055

Interaction energy analysis for fragmet #1(A:28:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.068 / q_NPA : -0.049

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	30	LYS	1	0.830	0.911	2.267	-3.710	-4.331	6.317	-2.011	-3.685	0.006
4	A	31	ASP	-1	-0.762	-0.878	5.146	0.208	0.287	-0.001	-0.004	-0.074	0.000
5	A	32	GLY	0	-0.017	-0.002	8.473	0.085	0.085	0.000	0.000	0.000	0.000
6	A	33	ASP	-1	-0.838	-0.897	11.616	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	34	TYR	0	0.007	0.006	8.353	0.002	0.002	0.000	0.000	0.000	0.000
8	A	35	THR	0	-0.046	-0.030	14.373	0.035	0.035	0.000	0.000	0.000	0.000
9	A	36	VAL	0	-0.029	0.003	15.779	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	37	GLU	-1	-0.813	-0.894	17.836	-0.036	-0.036	0.000	0.000	0.000	0.000
11	A	38	THR	0	0.058	0.041	21.377	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	39	ALA	0	-0.025	-0.027	23.615	0.012	0.012	0.000	0.000	0.000	0.000
13	A	40	LYS	1	0.807	0.889	25.141	0.090	0.090	0.000	0.000	0.000	0.000
14	A	41	ALA	0	0.010	-0.006	27.702	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	42	ASP	-1	-0.753	-0.884	29.423	-0.052	-0.052	0.000	0.000	0.000	0.000
16	A	43	ASP	-1	-0.907	-0.964	30.947	-0.041	-0.041	0.000	0.000	0.000	0.000
17	A	44	HIS	0	-0.103	-0.045	33.857	0.004	0.004	0.000	0.000	0.000	0.000
18	A	45	GLY	0	0.006	0.019	34.186	0.004	0.004	0.000	0.000	0.000	0.000
19	A	46	TYR	0	-0.055	-0.051	30.362	0.003	0.003	0.000	0.000	0.000	0.000
20	A	47	LYS	1	0.848	0.955	26.405	0.051	0.051	0.000	0.000	0.000	0.000
21	A	48	ALA	0	0.007	0.000	23.879	0.005	0.005	0.000	0.000	0.000	0.000
22	A	49	LYS	1	0.867	0.923	21.514	0.037	0.037	0.000	0.000	0.000	0.000
23	A	50	LEU	0	-0.015	0.000	15.200	0.008	0.008	0.000	0.000	0.000	0.000
24	A	51	SER	0	-0.027	-0.033	17.111	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	52	ILE	0	-0.010	-0.007	10.691	0.015	0.015	0.000	0.000	0.000	0.000
26	A	53	LYS	1	0.840	0.915	13.778	-0.052	-0.052	0.000	0.000	0.000	0.000
27	A	54	VAL	0	-0.011	0.001	7.079	0.036	0.036	0.000	0.000	0.000	0.000
28	A	55	SER	0	-0.037	-0.025	10.357	0.014	0.014	0.000	0.000	0.000	0.000
29	A	56	ASP	-1	-0.857	-0.919	9.408	0.296	0.296	0.000	0.000	0.000	0.000
30	A	57	GLY	0	0.007	0.006	5.504	0.043	0.043	0.000	0.000	0.000	0.000
31	A	58	LYS	1	0.759	0.866	5.946	0.079	0.079	0.000	0.000	0.000	0.000
32	A	59	ILE	0	-0.028	-0.012	8.758	-0.142	-0.142	0.000	0.000	0.000	0.000
33	A	60	THR	0	-0.020	-0.025	11.046	0.030	0.030	0.000	0.000	0.000	0.000
34	A	61	GLU	-1	-0.928	-0.955	14.146	0.039	0.039	0.000	0.000	0.000	0.000
35	A	62	ALA	0	-0.007	-0.015	15.434	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	63	LYS	1	0.868	0.941	17.715	0.024	0.024	0.000	0.000	0.000	0.000
37	A	64	TYR	0	-0.049	-0.059	20.032	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	65	ASN	0	-0.028	-0.018	21.832	0.012	0.012	0.000	0.000	0.000	0.000
39	A	66	GLU	-1	-0.678	-0.790	25.185	-0.061	-0.061	0.000	0.000	0.000	0.000
40	A	67	PHE	0	-0.013	-0.018	25.493	0.006	0.006	0.000	0.000	0.000	0.000
41	A	68	ASN	0	-0.006	0.025	29.911	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	69	GLY	0	0.009	0.004	30.971	0.002	0.002	0.000	0.000	0.000	0.000
43	A	70	GLU	-1	-0.940	-0.977	31.983	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	71	THR	0	-0.064	-0.059	34.776	0.004	0.004	0.000	0.000	0.000	0.000
45	A	72	ASN	0	-0.057	-0.019	29.683	0.000	0.000	0.000	0.000	0.000	0.000
46	A	73	ALA	0	0.030	0.029	32.250	0.002	0.002	0.000	0.000	0.000	0.000
47	A	74	MET	0	-0.001	0.006	28.611	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	75	LYS	1	0.866	0.926	29.918	0.047	0.047	0.000	0.000	0.000	0.000
49	A	76	ARG	1	0.786	0.861	24.690	0.018	0.018	0.000	0.000	0.000	0.000
50	A	77	GLU	-1	-0.947	-0.977	31.460	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	78	ASP	-1	-0.876	-0.930	34.576	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	79	LYS	1	0.817	0.893	36.832	0.009	0.009	0.000	0.000	0.000	0.000
53	A	80	ASP	-1	-0.818	-0.892	39.094	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	81	TYR	0	0.011	-0.004	33.623	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	82	ASN	0	-0.038	-0.051	33.729	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	83	GLU	-1	-0.848	-0.904	36.482	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	84	LYS	1	0.862	0.941	35.991	0.029	0.029	0.000	0.000	0.000	0.000
58	A	85	MET	0	-0.047	-0.012	32.515	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	86	THR	0	-0.008	-0.020	35.682	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	87	GLY	0	-0.018	-0.004	37.215	0.000	0.000	0.000	0.000	0.000	0.000
61	A	88	VAL	0	-0.077	-0.038	37.784	0.000	0.000	0.000	0.000	0.000	0.000
62	A	89	SER	0	-0.066	-0.038	33.708	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	90	GLY	0	0.006	0.009	35.238	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	91	ILE	0	-0.063	-0.019	29.484	0.001	0.001	0.000	0.000	0.000	0.000
65	A	92	GLY	0	0.047	0.023	32.905	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	93	PRO	0	0.003	-0.005	29.301	0.001	0.001	0.000	0.000	0.000	0.000
67	A	94	ALA	0	-0.011	-0.016	29.022	0.001	0.001	0.000	0.000	0.000	0.000
68	A	95	GLU	-1	-0.871	-0.914	30.224	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	96	TYR	0	0.016	-0.019	26.273	0.002	0.002	0.000	0.000	0.000	0.000
70	A	97	GLU	-1	-0.792	-0.882	24.560	-0.035	-0.035	0.000	0.000	0.000	0.000
71	A	98	PRO	0	-0.029	-0.004	23.565	0.001	0.001	0.000	0.000	0.000	0.000
72	A	99	GLN	0	0.017	0.008	23.825	0.008	0.008	0.000	0.000	0.000	0.000
73	A	100	LEU	0	-0.009	-0.002	20.826	0.004	0.004	0.000	0.000	0.000	0.000
74	A	101	GLU	-1	-0.780	-0.866	19.198	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	102	LYS	1	0.884	0.937	18.286	0.001	0.001	0.000	0.000	0.000	0.000
76	A	103	ALA	0	0.033	0.021	18.330	0.015	0.015	0.000	0.000	0.000	0.000
77	A	104	LEU	0	-0.011	-0.001	12.322	0.005	0.005	0.000	0.000	0.000	0.000
78	A	105	ILE	0	-0.006	-0.003	13.600	0.037	0.037	0.000	0.000	0.000	0.000
79	A	106	GLU	-1	-0.949	-0.964	14.307	0.109	0.109	0.000	0.000	0.000	0.000
80	A	107	LYS	1	0.796	0.877	14.076	0.056	0.056	0.000	0.000	0.000	0.000
81	A	108	GLN	0	-0.066	-0.021	9.390	0.139	0.139	0.000	0.000	0.000	0.000
82	A	109	SER	0	-0.013	-0.022	9.148	0.096	0.096	0.000	0.000	0.000	0.000
83	A	110	SER	0	0.038	0.013	10.810	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	111	ASP	-1	-0.881	-0.909	13.069	-0.138	-0.138	0.000	0.000	0.000	0.000
85	A	112	ILE	0	0.006	0.006	15.083	0.021	0.021	0.000	0.000	0.000	0.000
86	A	113	ASP	-1	-0.836	-0.906	17.804	-0.060	-0.060	0.000	0.000	0.000	0.000
87	A	114	VAL	0	-0.047	-0.029	21.384	0.003	0.003	0.000	0.000	0.000	0.000
88	A	115	ILE	0	0.038	0.017	23.712	0.005	0.005	0.000	0.000	0.000	0.000
89	A	116	THR	0	0.002	-0.017	26.450	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	117	GLY	0	0.045	0.029	30.042	0.003	0.003	0.000	0.000	0.000	0.000
91	A	118	ALA	0	0.043	0.021	27.985	0.001	0.001	0.000	0.000	0.000	0.000
92	A	119	THR	0	0.003	0.008	26.556	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	120	SER	0	0.034	0.020	25.769	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	121	SER	0	0.021	-0.014	25.195	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	122	SER	0	-0.017	-0.012	22.546	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	123	ASN	0	-0.033	-0.023	21.068	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	124	GLN	0	0.015	0.015	20.873	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	125	PHE	0	0.022	0.002	17.006	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	126	LYS	1	0.782	0.887	16.625	0.115	0.115	0.000	0.000	0.000	0.000
100	A	127	LYS	1	0.946	0.977	15.576	0.131	0.131	0.000	0.000	0.000	0.000
101	A	128	LEU	0	-0.024	-0.006	16.036	-0.030	-0.030	0.000	0.000	0.000	0.000
102	A	129	ALA	0	0.039	0.005	13.369	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	130	GLU	-1	-0.917	-0.984	11.634	-0.306	-0.306	0.000	0.000	0.000	0.000
104	A	131	LYN	0	-0.001	0.026	10.857	-0.144	-0.144	0.000	0.000	0.000	0.000
105	A	132	VAL	0	-0.005	-0.011	11.310	-0.081	-0.081	0.000	0.000	0.000	0.000
106	A	133	LEU	0	0.021	0.014	7.358	-0.046	-0.046	0.000	0.000	0.000	0.000
107	A	134	LYS	1	0.852	0.918	6.668	0.158	0.158	0.000	0.000	0.000	0.000
108	A	135	ASN	0	-0.012	-0.018	7.725	-0.230	-0.230	0.000	0.000	0.000	0.000
109	A	136	ALA	0	0.072	0.038	7.136	0.122	0.122	0.000	0.000	0.000	0.000
110	A	137	GLU	-1	-0.906	-0.943	1.976	-18.184	-16.404	6.793	-4.525	-4.049	-0.061
111	A	138	GLU	-1	-0.936	-0.970	4.570	0.715	0.952	-0.001	-0.018	-0.217	0.000
112	A	139	GLY	0	-0.039	-0.007	7.297	0.601	0.601	0.000	0.000	0.000	0.000
113	A	140	LYS	1	0.842	0.941	8.243	0.317	0.317	0.000	0.000	0.000	0.000
114	A	141	THR	0	0.010	-0.010	11.777	-0.037	-0.037	0.000	0.000	0.000	0.000
115	A	142	GLU	-1	-0.912	-0.946	14.300	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	143	ALA	0	0.007	-0.002	16.427	-0.038	-0.038	0.000	0.000	0.000	0.000
117	A	144	THR	0	-0.046	-0.011	15.611	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	145	LEU	0	-0.012	-0.011	18.249	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	146	VAL	0	0.020	0.003	17.224	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	147	ASP	-1	-0.837	-0.914	20.311	-0.078	-0.078	0.000	0.000	0.000	0.000
121	A	148	LEU	0	-0.036	-0.018	20.772	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	149	GLU	-1	-0.965	-0.965	24.208	-0.080	-0.080	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:MET)