FMO DATABASE

FMODB ID: 94612

Calculation Name: 3O6U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

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:

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	122
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-990884.719242
FMO2-HF: Nuclear repulsion	943545.151793
FMO2-HF: Total energy	-47339.567449
FMO2-MP2: Total energy	-47477.540542

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(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.
-6.498	-5.506	5.43	-2.046	-4.376	0.003

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 : -0.036 / q_NPA : -0.035

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	A	30	LYS	1	0.857	0.923	2.594	-3.659	-3.870	5.394	-1.740	-3.443	0.005
4	A	31	ASP	-1	-0.745	-0.864	4.919	-0.119	-0.042	-0.001	-0.006	-0.070	0.000
5	A	32	GLY	0	-0.036	-0.012	8.128	0.116	0.116	0.000	0.000	0.000	0.000
6	A	33	ASP	-1	-0.868	-0.912	11.388	-0.055	-0.055	0.000	0.000	0.000	0.000
7	A	34	TYR	0	-0.015	0.005	8.413	0.016	0.016	0.000	0.000	0.000	0.000
8	A	35	THR	0	-0.027	-0.032	14.375	0.018	0.018	0.000	0.000	0.000	0.000
9	A	36	VAL	0	-0.033	-0.005	16.143	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	37	GLU	-1	-0.815	-0.904	18.162	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	38	THR	0	0.031	0.038	21.719	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	39	ALA	0	-0.044	-0.041	23.840	0.005	0.005	0.000	0.000	0.000	0.000
13	A	40	LYS	1	0.797	0.882	25.663	0.036	0.036	0.000	0.000	0.000	0.000
14	A	41	ALA	0	-0.007	0.002	28.523	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	42	ASP	-1	-0.785	-0.887	29.810	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	43	ASP	-1	-0.937	-0.983	31.441	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	44	HIS	0	-0.093	-0.045	34.134	0.002	0.002	0.000	0.000	0.000	0.000
18	A	45	GLY	0	-0.011	0.008	34.464	0.002	0.002	0.000	0.000	0.000	0.000
19	A	46	TYR	0	-0.061	-0.055	30.524	0.002	0.002	0.000	0.000	0.000	0.000
20	A	47	LYS	1	0.892	0.961	27.023	0.015	0.015	0.000	0.000	0.000	0.000
21	A	48	ALA	0	0.008	-0.007	24.032	0.002	0.002	0.000	0.000	0.000	0.000
22	A	49	LYS	1	0.867	0.928	21.719	0.013	0.013	0.000	0.000	0.000	0.000
23	A	50	LEU	0	0.014	0.014	15.551	0.006	0.006	0.000	0.000	0.000	0.000
24	A	51	SER	0	-0.018	-0.014	17.343	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	52	ILE	0	0.001	0.011	10.886	0.017	0.017	0.000	0.000	0.000	0.000
26	A	53	LYS	1	0.882	0.929	13.702	0.001	0.001	0.000	0.000	0.000	0.000
27	A	54	VAL	0	-0.016	0.000	7.143	0.055	0.055	0.000	0.000	0.000	0.000
28	A	55	SER	0	-0.011	-0.018	10.273	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	56	ASP	-1	-0.923	-0.953	8.648	0.061	0.061	0.000	0.000	0.000	0.000
30	A	57	GLY	0	-0.014	-0.012	5.042	0.031	0.031	0.000	0.000	0.000	0.000
31	A	58	LYS	1	0.821	0.901	5.753	0.466	0.466	0.000	0.000	0.000	0.000
32	A	59	ILE	0	-0.032	-0.005	8.560	-0.146	-0.146	0.000	0.000	0.000	0.000
33	A	60	THR	0	-0.012	-0.019	11.111	0.040	0.040	0.000	0.000	0.000	0.000
34	A	61	GLU	-1	-0.938	-0.956	14.004	0.018	0.018	0.000	0.000	0.000	0.000
35	A	62	ALA	0	0.006	-0.009	15.593	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	63	LYS	1	0.847	0.920	17.746	0.010	0.010	0.000	0.000	0.000	0.000
37	A	64	TYR	0	-0.044	-0.055	20.511	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	65	ASN	0	-0.039	-0.021	22.074	0.005	0.005	0.000	0.000	0.000	0.000
39	A	66	GLU	-1	-0.671	-0.775	25.467	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	67	PHE	0	-0.030	-0.030	25.888	0.002	0.002	0.000	0.000	0.000	0.000
41	A	68	ASN	0	0.014	0.039	30.352	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	69	GLY	0	0.017	0.014	31.237	0.001	0.001	0.000	0.000	0.000	0.000
43	A	70	GLU	-1	-0.928	-0.962	32.269	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	71	THR	0	-0.052	-0.056	35.491	0.001	0.001	0.000	0.000	0.000	0.000
45	A	72	ASN	0	-0.049	-0.025	30.284	0.000	0.000	0.000	0.000	0.000	0.000
46	A	73	ALA	0	0.013	0.018	32.523	0.000	0.000	0.000	0.000	0.000	0.000
47	A	74	MET	0	0.016	0.013	28.764	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	75	LYS	1	0.906	0.947	30.343	0.014	0.014	0.000	0.000	0.000	0.000
49	A	76	ARG	1	0.754	0.856	24.869	0.001	0.001	0.000	0.000	0.000	0.000
50	A	77	GLU	-1	-0.948	-0.970	31.976	0.003	0.003	0.000	0.000	0.000	0.000
51	A	78	ASP	-1	-0.902	-0.938	34.835	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	79	LYS	1	0.854	0.916	37.184	0.000	0.000	0.000	0.000	0.000	0.000
53	A	80	ASP	-1	-0.843	-0.917	39.645	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	81	TYR	0	-0.011	-0.010	34.027	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	82	ASN	0	-0.032	-0.054	34.193	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	83	GLU	-1	-0.815	-0.878	37.092	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	84	LYS	1	0.908	0.971	36.702	0.008	0.008	0.000	0.000	0.000	0.000
58	A	85	MET	0	-0.040	-0.029	32.976	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	86	THR	0	-0.022	-0.014	36.486	0.000	0.000	0.000	0.000	0.000	0.000
60	A	87	GLY	0	-0.024	0.009	37.767	0.000	0.000	0.000	0.000	0.000	0.000
61	A	88	VAL	0	-0.101	-0.047	37.748	0.000	0.000	0.000	0.000	0.000	0.000
62	A	89	SER	0	-0.050	-0.029	34.152	0.000	0.000	0.000	0.000	0.000	0.000
63	A	90	GLY	0	0.049	0.004	36.268	0.000	0.000	0.000	0.000	0.000	0.000
64	A	91	ILE	0	-0.097	-0.038	30.006	0.001	0.001	0.000	0.000	0.000	0.000
65	A	92	GLY	0	0.029	0.022	33.005	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	93	PRO	0	0.001	-0.004	29.503	0.001	0.001	0.000	0.000	0.000	0.000
67	A	94	ALA	0	0.001	-0.001	29.154	0.001	0.001	0.000	0.000	0.000	0.000
68	A	95	GLU	-1	-0.858	-0.930	30.396	0.001	0.001	0.000	0.000	0.000	0.000
69	A	96	TYR	0	-0.013	-0.039	26.491	0.002	0.002	0.000	0.000	0.000	0.000
70	A	97	GLU	-1	-0.793	-0.892	24.841	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	98	PRO	0	0.012	0.003	23.681	0.002	0.002	0.000	0.000	0.000	0.000
72	A	99	GLN	0	-0.051	-0.023	23.522	0.004	0.004	0.000	0.000	0.000	0.000
73	A	100	LEU	0	0.005	0.004	20.997	0.006	0.006	0.000	0.000	0.000	0.000
74	A	101	GLU	-1	-0.776	-0.860	19.283	0.006	0.006	0.000	0.000	0.000	0.000
75	A	102	LYS	1	0.917	0.954	18.375	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	103	ALA	0	0.025	0.021	18.482	0.013	0.013	0.000	0.000	0.000	0.000
77	A	104	LEU	0	-0.006	0.005	12.820	0.012	0.012	0.000	0.000	0.000	0.000
78	A	105	ILE	0	-0.025	-0.013	14.041	0.039	0.039	0.000	0.000	0.000	0.000
79	A	106	GLU	-1	-0.971	-0.971	14.503	0.115	0.115	0.000	0.000	0.000	0.000
80	A	107	LYS	1	0.822	0.897	14.372	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	108	GLN	0	-0.091	-0.048	9.380	0.148	0.148	0.000	0.000	0.000	0.000
82	A	109	SER	0	-0.007	-0.009	9.273	0.122	0.122	0.000	0.000	0.000	0.000
83	A	110	SER	0	0.021	0.007	11.072	-0.030	-0.030	0.000	0.000	0.000	0.000
84	A	111	ASP	-1	-0.880	-0.923	13.334	-0.031	-0.031	0.000	0.000	0.000	0.000
85	A	112	ILE	0	0.010	0.010	15.378	0.016	0.016	0.000	0.000	0.000	0.000
86	A	113	ASP	-1	-0.849	-0.917	18.179	0.004	0.004	0.000	0.000	0.000	0.000
87	A	114	VAL	0	-0.044	-0.028	21.881	0.000	0.000	0.000	0.000	0.000	0.000
88	A	115	ILE	0	0.033	0.011	24.170	0.003	0.003	0.000	0.000	0.000	0.000
89	A	116	THR	0	-0.012	-0.024	26.787	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	117	GLY	0	0.047	0.030	30.306	0.001	0.001	0.000	0.000	0.000	0.000
91	A	118	ALA	0	0.039	0.022	28.650	0.000	0.000	0.000	0.000	0.000	0.000
92	A	119	THR	0	0.018	0.012	27.242	0.000	0.000	0.000	0.000	0.000	0.000
93	A	120	SER	0	0.051	0.030	26.331	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	121	SER	0	0.028	-0.008	25.823	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	122	SER	0	-0.007	0.011	23.002	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	123	ASN	0	-0.050	-0.031	21.510	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	124	GLN	0	-0.017	-0.005	21.343	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	125	PHE	0	0.003	-0.016	17.347	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	126	LYS	1	0.797	0.885	17.360	0.019	0.019	0.000	0.000	0.000	0.000
100	A	127	LYS	1	1.005	1.010	16.314	0.052	0.052	0.000	0.000	0.000	0.000
101	A	128	LEU	0	-0.009	0.001	16.352	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	129	ALA	0	0.051	0.014	13.877	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	130	GLU	-1	-0.937	-0.981	12.035	-0.133	-0.133	0.000	0.000	0.000	0.000
104	A	131	LYN	0	-0.006	0.006	11.402	-0.078	-0.078	0.000	0.000	0.000	0.000
105	A	132	VAL	0	-0.015	-0.015	12.162	-0.041	-0.041	0.000	0.000	0.000	0.000
106	A	133	LEU	0	0.020	0.002	8.001	-0.066	-0.066	0.000	0.000	0.000	0.000
107	A	134	LYS	1	0.875	0.943	7.153	0.045	0.045	0.000	0.000	0.000	0.000
108	A	135	ASN	0	-0.014	-0.018	8.120	-0.170	-0.170	0.000	0.000	0.000	0.000
109	A	136	ALA	0	0.066	0.039	7.321	0.079	0.079	0.000	0.000	0.000	0.000
110	A	137	GLU	-1	-0.955	-0.962	2.958	-4.500	-3.559	0.038	-0.291	-0.688	-0.002
111	A	138	GLU	-1	-0.965	-0.978	4.814	0.634	0.819	-0.001	-0.009	-0.175	0.000
112	A	139	GLY	0	-0.018	-0.002	7.525	0.408	0.408	0.000	0.000	0.000	0.000
113	A	140	LYS	1	0.857	0.945	8.359	0.186	0.186	0.000	0.000	0.000	0.000
114	A	141	THR	0	0.014	-0.004	12.061	-0.042	-0.042	0.000	0.000	0.000	0.000
115	A	142	GLU	-1	-0.934	-0.964	14.225	0.040	0.040	0.000	0.000	0.000	0.000
116	A	143	ALA	0	0.021	0.012	16.669	-0.024	-0.024	0.000	0.000	0.000	0.000
117	A	144	THR	0	-0.037	-0.018	16.449	0.001	0.001	0.000	0.000	0.000	0.000
118	A	145	LEU	0	-0.010	-0.014	18.929	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	146	VAL	0	0.007	-0.002	17.775	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	147	ASP	-1	-0.841	-0.923	20.725	-0.029	-0.029	0.000	0.000	0.000	0.000
121	A	148	LEU	0	-0.038	-0.012	21.460	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	149	GLU	-1	-0.948	-0.960	24.578	-0.033	-0.033	0.000	0.000	0.000	0.000

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