FMO DATABASE

FMODB ID: LN499

Calculation Name: 3U6G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U6G

Chain ID: A

ChEMBL ID:

UniProt ID: A6L6K5

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptH
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	125
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-963630.510662
FMO2-HF: Nuclear repulsion	915771.891262
FMO2-HF: Total energy	-47858.6194
FMO2-MP2: Total energy	-47995.975303

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:30:ALA)

Summations of interaction energy for fragment #1(A:30:ALA)

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.
-2.08	0.551	2.25	-2.202	-2.677	-0.003

Interaction energy analysis for fragmet #1(A:30:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.022

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	32	ASP	-1	-0.915	-0.937	2.802	-2.846	-0.593	0.026	-0.923	-1.355	-0.001
4	A	33	PHE	0	-0.065	-0.036	2.146	0.407	0.841	2.225	-1.275	-1.384	-0.002
5	A	34	GLN	0	0.042	0.033	5.063	-0.157	-0.213	-0.001	-0.004	0.062	0.000
6	A	35	THR	0	-0.070	-0.050	7.755	0.112	0.112	0.000	0.000	0.000	0.000
7	A	36	GLY	0	0.062	0.036	9.877	0.037	0.037	0.000	0.000	0.000	0.000
8	A	37	ILE	0	-0.057	-0.020	13.587	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	38	HIS	0	0.015	0.060	9.718	0.042	0.042	0.000	0.000	0.000	0.000
10	A	39	LYS	1	0.946	0.957	15.135	0.221	0.221	0.000	0.000	0.000	0.000
11	A	40	ILE	0	0.020	0.007	16.755	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	41	VAL	0	-0.036	-0.017	19.889	0.017	0.017	0.000	0.000	0.000	0.000
13	A	42	ILE	0	-0.001	-0.006	23.355	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	43	GLN	0	-0.038	-0.023	25.671	0.006	0.006	0.000	0.000	0.000	0.000
15	A	44	GLN	0	0.010	0.011	29.042	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	45	SER	0	-0.032	-0.019	31.692	0.004	0.004	0.000	0.000	0.000	0.000
17	A	46	GLY	0	0.008	0.004	34.948	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	47	ASP	-1	-0.828	-0.908	37.734	-0.048	-0.048	0.000	0.000	0.000	0.000
19	A	48	THR	0	-0.001	-0.027	35.628	0.000	0.000	0.000	0.000	0.000	0.000
20	A	49	ASP	-1	-0.946	-0.961	37.743	-0.055	-0.055	0.000	0.000	0.000	0.000
21	A	50	SER	0	-0.077	-0.031	39.799	0.003	0.003	0.000	0.000	0.000	0.000
22	A	51	PHE	0	-0.025	-0.006	34.653	0.000	0.000	0.000	0.000	0.000	0.000
23	A	52	GLU	-1	-0.886	-0.922	34.519	-0.061	-0.061	0.000	0.000	0.000	0.000
24	A	53	VAL	0	0.018	0.000	28.800	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	54	SER	0	-0.038	-0.012	28.835	0.001	0.001	0.000	0.000	0.000	0.000
26	A	55	VAL	0	-0.005	-0.009	23.615	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	56	SER	0	-0.015	-0.012	22.095	0.010	0.010	0.000	0.000	0.000	0.000
28	A	57	ILE	0	-0.019	-0.018	18.638	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	58	GLY	0	0.033	0.017	17.409	0.020	0.020	0.000	0.000	0.000	0.000
30	A	59	GLY	0	0.040	0.009	13.448	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	60	ALA	0	-0.042	0.003	10.202	0.043	0.043	0.000	0.000	0.000	0.000
32	A	61	ASP	-1	-0.778	-0.897	10.868	-0.310	-0.310	0.000	0.000	0.000	0.000
33	A	62	LYS	1	0.866	0.910	5.522	0.444	0.444	0.000	0.000	0.000	0.000
34	A	63	GLY	0	-0.037	-0.006	10.903	0.038	0.038	0.000	0.000	0.000	0.000
35	A	64	GLY	0	-0.001	0.011	13.970	0.028	0.028	0.000	0.000	0.000	0.000
36	A	65	PRO	0	0.006	0.004	14.285	-0.037	-0.037	0.000	0.000	0.000	0.000
37	A	66	ALA	0	-0.006	0.013	14.281	0.012	0.012	0.000	0.000	0.000	0.000
38	A	67	LYS	1	0.930	0.961	16.136	0.152	0.152	0.000	0.000	0.000	0.000
39	A	68	LEU	0	-0.005	-0.003	17.950	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	69	TYR	0	-0.046	-0.021	20.530	0.016	0.016	0.000	0.000	0.000	0.000
41	A	70	ASN	0	0.078	0.038	23.469	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	71	ASP	-1	-0.853	-0.938	26.017	-0.106	-0.106	0.000	0.000	0.000	0.000
43	A	72	LYS	1	0.836	0.925	27.603	0.092	0.092	0.000	0.000	0.000	0.000
44	A	73	GLY	0	0.010	0.010	26.072	0.004	0.004	0.000	0.000	0.000	0.000
45	A	74	GLU	-1	-0.972	-0.975	27.103	-0.084	-0.084	0.000	0.000	0.000	0.000
46	A	75	TYR	0	-0.032	-0.022	22.710	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	76	ILE	0	-0.012	-0.022	23.980	0.009	0.009	0.000	0.000	0.000	0.000
48	A	77	GLY	0	-0.006	0.003	24.605	0.005	0.005	0.000	0.000	0.000	0.000
49	A	78	ASP	-1	-0.946	-0.981	19.637	-0.150	-0.150	0.000	0.000	0.000	0.000
50	A	79	SER	0	-0.034	-0.011	19.962	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	80	TYR	0	0.025	-0.001	21.978	0.010	0.010	0.000	0.000	0.000	0.000
52	A	81	SER	0	0.003	0.010	23.303	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	82	ALA	0	-0.010	-0.006	26.017	0.007	0.007	0.000	0.000	0.000	0.000
54	A	83	GLN	0	0.039	0.024	28.554	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	84	ILE	0	-0.045	-0.027	27.101	0.000	0.000	0.000	0.000	0.000	0.000
56	A	85	ARG	1	0.987	0.986	31.135	0.075	0.075	0.000	0.000	0.000	0.000
57	A	86	THR	0	-0.031	-0.013	32.432	0.004	0.004	0.000	0.000	0.000	0.000
58	A	87	ALA	0	0.069	0.028	33.136	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	88	THR	0	-0.016	-0.018	28.412	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	89	MET	0	-0.028	0.030	24.216	0.001	0.001	0.000	0.000	0.000	0.000
61	A	90	SER	0	0.023	-0.020	23.903	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	91	CYS	0	-0.022	0.010	21.427	0.008	0.008	0.000	0.000	0.000	0.000
63	A	92	CYS	0	-0.007	-0.005	19.073	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	93	THR	0	0.060	0.020	14.888	0.006	0.006	0.000	0.000	0.000	0.000
65	A	94	ASN	0	0.037	0.018	16.593	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	95	GLY	0	0.037	0.007	16.075	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	96	ASN	0	-0.033	-0.017	13.257	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	97	ALA	0	-0.018	0.010	11.769	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	98	PHE	0	-0.013	-0.018	6.508	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	99	PHE	0	0.003	-0.016	7.595	-0.210	-0.210	0.000	0.000	0.000	0.000
71	A	100	MET	0	0.004	0.027	9.713	0.094	0.094	0.000	0.000	0.000	0.000
72	A	101	THR	0	-0.039	-0.016	13.073	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	102	CYS	0	0.009	0.002	15.311	0.033	0.033	0.000	0.000	0.000	0.000
74	A	103	ALA	0	-0.008	0.006	18.991	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	104	GLY	0	0.037	-0.004	21.020	0.007	0.007	0.000	0.000	0.000	0.000
76	A	105	SER	0	-0.054	-0.018	24.643	0.000	0.000	0.000	0.000	0.000	0.000
77	A	106	VAL	0	0.021	0.007	27.842	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	107	SER	0	0.004	-0.001	30.743	0.001	0.001	0.000	0.000	0.000	0.000
79	A	108	SER	0	0.013	-0.011	34.094	0.001	0.001	0.000	0.000	0.000	0.000
80	A	109	ILE	0	0.003	0.005	37.722	0.001	0.001	0.000	0.000	0.000	0.000
81	A	110	SER	0	-0.030	-0.005	40.865	0.003	0.003	0.000	0.000	0.000	0.000
82	A	111	GLU	-1	-0.930	-0.955	42.840	-0.035	-0.035	0.000	0.000	0.000	0.000
83	A	112	ALA	0	-0.013	-0.008	42.704	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	113	GLY	0	-0.036	-0.029	41.969	0.001	0.001	0.000	0.000	0.000	0.000
85	A	114	LYS	1	0.915	0.981	40.418	0.042	0.042	0.000	0.000	0.000	0.000
86	A	115	ARG	1	0.854	0.907	35.181	0.058	0.058	0.000	0.000	0.000	0.000
87	A	116	LEU	0	-0.020	-0.001	32.111	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	117	HIS	0	-0.044	-0.036	29.447	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	118	ILE	0	-0.016	-0.002	26.170	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	119	THR	0	0.026	0.014	25.171	0.001	0.001	0.000	0.000	0.000	0.000
91	A	120	VAL	0	-0.036	-0.021	20.611	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	121	ILE	0	-0.004	0.009	20.238	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	122	GLY	0	0.031	0.012	16.597	0.000	0.000	0.000	0.000	0.000	0.000
94	A	123	TYR	0	-0.018	-0.024	16.749	0.007	0.007	0.000	0.000	0.000	0.000
95	A	124	ILE	0	0.009	-0.001	10.449	-0.034	-0.034	0.000	0.000	0.000	0.000
96	A	125	ASP	-1	-0.873	-0.936	14.758	-0.299	-0.299	0.000	0.000	0.000	0.000
97	A	126	ASP	-1	-0.973	-0.987	17.375	-0.157	-0.157	0.000	0.000	0.000	0.000
98	A	127	LYS	1	0.933	0.976	15.055	0.276	0.276	0.000	0.000	0.000	0.000
99	A	128	GLU	-1	-0.832	-0.899	16.981	-0.199	-0.199	0.000	0.000	0.000	0.000
100	A	129	VAL	0	-0.050	-0.036	12.887	0.010	0.010	0.000	0.000	0.000	0.000
101	A	130	ASN	0	-0.046	-0.024	12.292	0.039	0.039	0.000	0.000	0.000	0.000
102	A	131	ARG	1	0.807	0.872	16.464	0.143	0.143	0.000	0.000	0.000	0.000
103	A	132	LEU	0	-0.073	-0.017	19.960	0.006	0.006	0.000	0.000	0.000	0.000
104	A	133	GLU	-1	-0.853	-0.935	21.852	-0.105	-0.105	0.000	0.000	0.000	0.000
105	A	134	LYS	1	0.881	0.943	23.556	0.114	0.114	0.000	0.000	0.000	0.000
106	A	135	GLU	-1	-0.747	-0.851	27.738	-0.064	-0.064	0.000	0.000	0.000	0.000
107	A	136	TYR	0	-0.013	-0.014	27.160	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	137	ILE	0	0.035	-0.003	33.415	0.001	0.001	0.000	0.000	0.000	0.000
109	A	138	THR	0	-0.026	-0.011	37.099	0.000	0.000	0.000	0.000	0.000	0.000
110	A	139	ASP	-1	-0.829	-0.919	39.028	-0.040	-0.040	0.000	0.000	0.000	0.000
111	A	140	GLY	0	-0.036	-0.018	41.169	0.003	0.003	0.000	0.000	0.000	0.000
112	A	141	ASN	0	-0.070	-0.018	39.968	0.003	0.003	0.000	0.000	0.000	0.000
113	A	142	THR	0	-0.037	-0.029	37.388	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	143	LEU	0	0.002	0.019	32.981	0.000	0.000	0.000	0.000	0.000	0.000
115	A	144	ILE	0	-0.029	-0.026	30.189	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	145	GLU	-1	-0.918	-0.947	28.631	-0.071	-0.071	0.000	0.000	0.000	0.000
117	A	146	THR	0	-0.031	-0.027	24.535	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	147	PHE	0	-0.018	-0.009	21.949	0.001	0.001	0.000	0.000	0.000	0.000
119	A	148	SER	0	-0.011	-0.017	17.133	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	149	VAL	0	0.017	0.022	16.504	0.003	0.003	0.000	0.000	0.000	0.000
121	A	150	SER	0	-0.011	-0.010	11.942	-0.039	-0.039	0.000	0.000	0.000	0.000
122	A	151	THR	0	0.001	-0.046	11.665	0.018	0.018	0.000	0.000	0.000	0.000
123	A	152	LYS	1	0.911	0.976	5.412	1.005	1.005	0.000	0.000	0.000	0.000
124	A	153	GLU	-1	-0.894	-0.940	7.414	-0.345	-0.345	0.000	0.000	0.000	0.000
125	A	154	ILE	0	-0.055	-0.025	8.226	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:ALA)