FMO DATABASE

FMODB ID: 989K2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-964826.703165
FMO2-HF: Nuclear repulsion	916967.437686
FMO2-HF: Total energy	-47859.265478
FMO2-MP2: Total energy	-47996.664706

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.
-1.758	0.922	1.918	-2.036	-2.562	-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 : -0.023

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	-0.877	-0.914	2.782	-2.507	-0.337	0.029	-0.887	-1.312	-0.001
4	A	33	PHE	0	-0.048	-0.026	2.189	0.341	0.906	1.890	-1.145	-1.311	-0.002
5	A	34	GLN	0	0.026	0.027	5.083	-0.160	-0.215	-0.001	-0.004	0.061	0.000
6	A	35	THR	0	-0.057	-0.036	7.977	0.044	0.044	0.000	0.000	0.000	0.000
7	A	36	GLY	0	0.049	0.028	9.974	0.034	0.034	0.000	0.000	0.000	0.000
8	A	37	ILE	0	-0.059	-0.027	13.604	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	38	HIS	0	0.012	0.050	9.664	0.040	0.040	0.000	0.000	0.000	0.000
10	A	39	LYS	1	0.872	0.908	15.151	0.216	0.216	0.000	0.000	0.000	0.000
11	A	40	ILE	0	0.013	0.003	16.702	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	41	VAL	0	-0.014	-0.007	19.903	0.017	0.017	0.000	0.000	0.000	0.000
13	A	42	ILE	0	0.004	-0.003	23.410	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	43	GLN	0	-0.053	-0.040	25.683	0.006	0.006	0.000	0.000	0.000	0.000
15	A	44	GLN	0	-0.014	-0.004	29.055	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	45	SER	0	-0.036	-0.024	31.703	0.005	0.005	0.000	0.000	0.000	0.000
17	A	46	GLY	0	0.017	0.014	34.957	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	47	ASP	-1	-0.826	-0.909	37.743	-0.047	-0.047	0.000	0.000	0.000	0.000
19	A	48	THR	0	-0.001	-0.027	35.549	0.000	0.000	0.000	0.000	0.000	0.000
20	A	49	ASP	-1	-0.950	-0.965	37.751	-0.054	-0.054	0.000	0.000	0.000	0.000
21	A	50	SER	0	-0.060	-0.021	39.825	0.003	0.003	0.000	0.000	0.000	0.000
22	A	51	PHE	0	-0.024	-0.003	34.644	0.000	0.000	0.000	0.000	0.000	0.000
23	A	52	GLU	-1	-0.865	-0.894	34.681	-0.061	-0.061	0.000	0.000	0.000	0.000
24	A	53	VAL	0	0.020	0.006	28.831	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	54	SER	0	-0.039	-0.012	28.901	0.002	0.002	0.000	0.000	0.000	0.000
26	A	55	VAL	0	-0.002	-0.007	23.587	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	56	SER	0	-0.020	-0.012	22.284	0.011	0.011	0.000	0.000	0.000	0.000
28	A	57	ILE	0	-0.012	-0.017	18.776	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	58	GLY	0	0.032	0.017	17.414	0.020	0.020	0.000	0.000	0.000	0.000
30	A	59	GLY	0	0.044	0.011	13.455	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	60	ALA	0	-0.046	-0.002	10.239	0.042	0.042	0.000	0.000	0.000	0.000
32	A	61	ASP	-1	-0.787	-0.900	10.866	-0.284	-0.284	0.000	0.000	0.000	0.000
33	A	62	LYS	1	0.855	0.913	5.538	0.471	0.471	0.000	0.000	0.000	0.000
34	A	63	GLY	0	-0.021	0.000	10.969	0.035	0.035	0.000	0.000	0.000	0.000
35	A	64	GLY	0	-0.005	0.007	13.910	0.025	0.025	0.000	0.000	0.000	0.000
36	A	65	PRO	0	-0.012	-0.007	14.286	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	66	ALA	0	-0.007	0.011	14.250	0.012	0.012	0.000	0.000	0.000	0.000
38	A	67	LYS	1	0.810	0.885	16.142	0.143	0.143	0.000	0.000	0.000	0.000
39	A	68	LEU	0	-0.004	-0.005	18.011	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	69	TYR	0	-0.046	-0.023	20.525	0.015	0.015	0.000	0.000	0.000	0.000
41	A	70	ASN	0	0.049	0.018	23.481	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	71	ASP	-1	-0.791	-0.888	26.031	-0.099	-0.099	0.000	0.000	0.000	0.000
43	A	72	LYS	1	0.784	0.884	27.617	0.089	0.089	0.000	0.000	0.000	0.000
44	A	73	GLY	0	0.003	0.006	26.086	0.004	0.004	0.000	0.000	0.000	0.000
45	A	74	GLU	-1	-0.947	-0.962	27.115	-0.082	-0.082	0.000	0.000	0.000	0.000
46	A	75	TYR	0	-0.071	-0.048	22.794	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	76	ILE	0	-0.022	-0.025	24.024	0.008	0.008	0.000	0.000	0.000	0.000
48	A	77	GLY	0	0.017	0.022	24.610	0.004	0.004	0.000	0.000	0.000	0.000
49	A	78	ASP	-1	-0.795	-0.882	19.804	-0.141	-0.141	0.000	0.000	0.000	0.000
50	A	79	SER	0	-0.059	-0.025	19.965	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	80	TYR	0	0.040	0.012	21.982	0.010	0.010	0.000	0.000	0.000	0.000
52	A	81	SER	0	0.035	0.023	23.308	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	82	ALA	0	-0.036	-0.013	26.022	0.007	0.007	0.000	0.000	0.000	0.000
54	A	83	GLN	0	0.041	0.026	28.561	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	84	ILE	0	-0.032	-0.024	26.983	0.000	0.000	0.000	0.000	0.000	0.000
56	A	85	ARG	1	0.978	0.982	31.144	0.072	0.072	0.000	0.000	0.000	0.000
57	A	86	THR	0	-0.026	-0.005	32.340	0.004	0.004	0.000	0.000	0.000	0.000
58	A	87	ALA	0	0.078	0.034	33.147	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	88	THR	0	-0.019	-0.013	28.351	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	89	MET	0	-0.023	0.030	24.369	0.002	0.002	0.000	0.000	0.000	0.000
61	A	90	SER	0	0.028	-0.010	23.862	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	91	CYS	0	-0.038	0.000	21.525	0.006	0.006	0.000	0.000	0.000	0.000
63	A	92	CYS	0	0.031	0.006	19.083	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	93	THR	0	0.038	0.017	14.906	0.006	0.006	0.000	0.000	0.000	0.000
65	A	94	ASN	0	0.032	0.016	16.524	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	95	GLY	0	0.039	0.003	16.091	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	96	ASN	0	-0.023	-0.010	13.367	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	97	ALA	0	-0.016	0.007	11.863	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	98	PHE	0	-0.021	-0.025	5.944	0.006	0.006	0.000	0.000	0.000	0.000
70	A	99	PHE	0	0.001	-0.016	7.608	-0.214	-0.214	0.000	0.000	0.000	0.000
71	A	100	MET	0	0.010	0.028	9.723	0.090	0.090	0.000	0.000	0.000	0.000
72	A	101	THR	0	-0.041	-0.018	12.950	-0.027	-0.027	0.000	0.000	0.000	0.000
73	A	102	CYS	0	0.006	0.005	15.318	0.032	0.032	0.000	0.000	0.000	0.000
74	A	103	ALA	0	-0.005	0.007	18.997	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	104	GLY	0	0.046	0.004	21.024	0.007	0.007	0.000	0.000	0.000	0.000
76	A	105	SER	0	-0.031	-0.010	24.647	0.000	0.000	0.000	0.000	0.000	0.000
77	A	106	VAL	0	-0.015	-0.007	27.868	0.000	0.000	0.000	0.000	0.000	0.000
78	A	107	SER	0	-0.033	-0.040	30.766	0.000	0.000	0.000	0.000	0.000	0.000
79	A	108	SER	0	0.036	-0.008	34.118	0.001	0.001	0.000	0.000	0.000	0.000
80	A	109	ILE	0	-0.005	-0.003	37.745	0.001	0.001	0.000	0.000	0.000	0.000
81	A	110	SER	0	-0.024	0.002	40.890	0.003	0.003	0.000	0.000	0.000	0.000
82	A	111	GLU	-1	-0.875	-0.922	42.860	-0.035	-0.035	0.000	0.000	0.000	0.000
83	A	112	ALA	0	-0.008	-0.009	42.724	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	113	GLY	0	-0.037	-0.030	41.972	0.001	0.001	0.000	0.000	0.000	0.000
85	A	114	LYS	1	0.858	0.946	40.312	0.040	0.040	0.000	0.000	0.000	0.000
86	A	115	ARG	1	0.838	0.883	35.247	0.058	0.058	0.000	0.000	0.000	0.000
87	A	116	LEU	0	-0.028	0.000	32.126	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	117	HIS	0	-0.059	-0.037	29.561	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	118	ILE	0	-0.018	-0.008	26.219	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	119	THR	0	0.032	0.016	25.198	0.001	0.001	0.000	0.000	0.000	0.000
91	A	120	VAL	0	-0.031	-0.020	20.690	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	121	ILE	0	-0.009	0.009	20.317	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	122	GLY	0	0.032	0.016	16.611	0.001	0.001	0.000	0.000	0.000	0.000
94	A	123	TYR	0	-0.012	-0.021	16.745	0.002	0.002	0.000	0.000	0.000	0.000
95	A	124	ILE	0	-0.014	-0.012	10.458	-0.032	-0.032	0.000	0.000	0.000	0.000
96	A	125	ASP	-1	-0.835	-0.920	14.775	-0.309	-0.309	0.000	0.000	0.000	0.000
97	A	126	ASP	-1	-0.895	-0.941	17.395	-0.152	-0.152	0.000	0.000	0.000	0.000
98	A	127	LYS	1	0.885	0.975	13.130	0.402	0.402	0.000	0.000	0.000	0.000
99	A	128	GLU	-1	-0.825	-0.887	17.000	-0.194	-0.194	0.000	0.000	0.000	0.000
100	A	129	VAL	0	-0.055	-0.042	12.757	0.005	0.005	0.000	0.000	0.000	0.000
101	A	130	ASN	0	-0.054	-0.028	12.282	0.034	0.034	0.000	0.000	0.000	0.000
102	A	131	ARG	1	0.786	0.841	16.460	0.143	0.143	0.000	0.000	0.000	0.000
103	A	132	LEU	0	-0.053	-0.011	19.958	0.004	0.004	0.000	0.000	0.000	0.000
104	A	133	GLU	-1	-0.860	-0.924	21.856	-0.104	-0.104	0.000	0.000	0.000	0.000
105	A	134	LYS	1	0.856	0.929	24.703	0.101	0.101	0.000	0.000	0.000	0.000
106	A	135	GLU	-1	-0.762	-0.846	27.745	-0.063	-0.063	0.000	0.000	0.000	0.000
107	A	136	TYR	0	-0.036	-0.028	27.466	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	137	ILE	0	0.037	-0.004	33.427	0.001	0.001	0.000	0.000	0.000	0.000
109	A	138	THR	0	-0.021	-0.005	37.110	0.000	0.000	0.000	0.000	0.000	0.000
110	A	139	ASP	-1	-0.810	-0.898	39.043	-0.040	-0.040	0.000	0.000	0.000	0.000
111	A	140	GLY	0	-0.037	-0.015	41.183	0.002	0.002	0.000	0.000	0.000	0.000
112	A	141	ASN	0	-0.101	-0.046	39.962	0.003	0.003	0.000	0.000	0.000	0.000
113	A	142	THR	0	-0.024	-0.022	37.169	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	143	LEU	0	-0.012	0.009	33.159	0.000	0.000	0.000	0.000	0.000	0.000
115	A	144	ILE	0	-0.010	-0.018	30.590	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	145	GLU	-1	-0.852	-0.915	28.258	-0.082	-0.082	0.000	0.000	0.000	0.000
117	A	146	THR	0	-0.021	-0.023	24.457	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	147	PHE	0	-0.017	-0.003	21.943	0.001	0.001	0.000	0.000	0.000	0.000
119	A	148	SER	0	-0.016	-0.020	17.122	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	149	VAL	0	0.022	0.025	16.505	0.001	0.001	0.000	0.000	0.000	0.000
121	A	150	SER	0	-0.002	-0.005	11.997	-0.038	-0.038	0.000	0.000	0.000	0.000
122	A	151	THR	0	0.006	-0.036	11.664	0.014	0.014	0.000	0.000	0.000	0.000
123	A	152	LYS	1	0.812	0.910	5.043	1.006	1.006	0.000	0.000	0.000	0.000
124	A	153	GLU	-1	-0.849	-0.931	7.589	-0.348	-0.348	0.000	0.000	0.000	0.000
125	A	154	ILE	0	-0.029	-0.004	8.215	-0.025	-0.025	0.000	0.000	0.000	0.000

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