FMO DATABASE

FMODB ID: KG2Q3

Calculation Name: 3L7W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L7W

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DSR7

Base Structure: X-ray

Registration Date: 2023-09-22

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	106
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-831035.891827
FMO2-HF: Nuclear repulsion	788071.744463
FMO2-HF: Total energy	-42964.147365
FMO2-MP2: Total energy	-43091.832217

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-27.013	-19.769	17.261	-8.346	-16.159	-0.074

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.049 / q_NPA : -0.027

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	3	TYR	0	-0.002	-0.007	3.225	-2.453	-0.692	0.133	-0.558	-1.336	0.002
4	A	4	PRO	0	0.033	0.019	2.200	-5.720	-4.697	2.473	-1.548	-1.948	-0.023
5	A	5	VAL	0	0.015	0.008	4.144	-0.084	0.045	-0.001	-0.011	-0.117	0.000
6	A	6	SER	0	0.013	0.009	6.450	0.166	0.166	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.072	0.013	10.097	-0.071	-0.071	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.040	0.012	12.844	-0.048	-0.048	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.035	0.024	8.182	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.002	0.003	7.854	-0.080	-0.080	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.850	-0.907	11.199	-0.169	-0.169	0.000	0.000	0.000	0.000
12	A	12	TYR	0	0.009	0.018	12.422	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.013	0.000	8.116	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.002	-0.005	12.364	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.003	-0.012	13.999	0.015	0.015	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.048	0.023	14.729	0.018	0.018	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.051	-0.012	10.730	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.071	-0.045	15.332	0.027	0.027	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.064	-0.042	18.271	0.033	0.033	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.935	0.998	17.742	0.342	0.342	0.000	0.000	0.000	0.000
21	A	21	HIS	1	0.878	0.909	18.153	0.345	0.345	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.629	-0.733	19.797	-0.210	-0.210	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.068	-0.033	16.853	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.004	0.017	16.971	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.036	0.000	15.512	-0.038	-0.038	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.018	-0.010	12.799	-0.062	-0.062	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.853	-0.932	12.358	-0.604	-0.604	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.013	0.015	11.764	-0.102	-0.102	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.053	-0.032	9.470	-0.221	-0.221	0.000	0.000	0.000	0.000
30	A	30	GLN	0	0.023	-0.003	7.704	-0.296	-0.296	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.015	0.017	7.530	-0.316	-0.316	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.002	-0.007	6.236	-0.252	-0.252	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.890	0.948	3.630	0.256	0.593	0.006	-0.062	-0.281	0.000
34	A	34	LEU	0	-0.013	0.007	2.445	-3.730	-3.515	2.498	-1.002	-1.711	-0.013
35	A	35	ILE	0	-0.019	-0.001	2.532	-2.351	-0.595	0.642	-0.611	-1.787	-0.002
36	A	36	ALA	0	-0.011	-0.010	2.334	-6.096	-3.416	3.512	-2.133	-4.059	-0.033
37	A	37	SER	0	0.054	0.018	2.391	-5.398	-6.067	7.962	-2.596	-4.697	-0.006
38	A	38	ILE	0	-0.019	-0.006	3.438	-0.119	-0.107	0.036	0.175	-0.223	0.001
39	A	39	LYS	1	0.978	0.990	6.650	-0.466	-0.466	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.771	-0.905	9.195	-0.518	-0.518	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.030	-0.023	11.742	0.010	0.010	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.025	-0.011	10.805	0.050	0.050	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.015	0.012	10.238	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.002	-0.005	12.326	0.020	0.020	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.013	-0.003	15.148	0.008	0.008	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.033	0.030	12.544	0.017	0.017	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.030	0.014	14.567	0.009	0.009	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.952	0.980	17.402	0.105	0.105	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.815	0.894	18.748	0.111	0.111	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.019	0.004	16.634	0.013	0.013	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.888	-0.940	20.773	-0.128	-0.128	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.881	0.948	23.216	0.075	0.075	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.050	-0.026	23.569	0.009	0.009	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.038	0.023	25.483	0.006	0.006	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.017	0.012	21.878	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.007	0.005	18.294	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.065	0.031	22.973	0.013	0.013	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.086	-0.061	22.545	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.042	-0.057	25.108	0.012	0.012	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.019	-0.001	25.391	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.039	0.014	25.973	0.014	0.014	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.855	-0.919	26.112	-0.145	-0.145	0.000	0.000	0.000	0.000
63	A	63	HIS	0	-0.031	-0.035	21.665	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.021	-0.017	21.301	0.006	0.006	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.048	0.033	26.029	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.978	1.004	19.659	0.214	0.214	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.968	0.977	25.776	0.109	0.109	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.864	0.942	18.104	0.277	0.277	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.963	0.979	21.247	0.174	0.174	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.016	-0.020	20.829	-0.037	-0.037	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.009	-0.009	18.154	0.029	0.029	0.000	0.000	0.000	0.000
72	A	72	HIS	1	0.892	0.920	21.280	0.140	0.140	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.024	0.029	20.694	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.038	-0.042	23.189	0.010	0.010	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.769	-0.877	25.958	-0.098	-0.098	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.057	-0.032	27.299	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.038	-0.009	23.747	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.956	-0.971	23.275	-0.127	-0.127	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.945	0.970	24.368	0.058	0.058	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.003	-0.005	20.741	0.011	0.011	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.023	0.009	17.933	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.002	0.020	20.081	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	TYR	0	-0.016	-0.005	21.225	0.013	0.013	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.016	0.008	16.994	0.009	0.009	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.004	-0.013	17.253	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.921	0.964	18.167	0.052	0.052	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.908	-0.964	18.192	0.010	0.010	0.000	0.000	0.000	0.000
88	A	88	TRP	0	-0.008	0.002	9.402	0.008	0.008	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.054	-0.040	15.450	0.035	0.035	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.067	0.027	17.847	0.024	0.024	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.011	0.008	10.393	0.007	0.007	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.931	0.964	12.776	-0.045	-0.045	0.000	0.000	0.000	0.000
93	A	93	MET	0	0.019	0.018	14.937	0.016	0.016	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.034	-0.026	17.934	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.010	0.003	12.144	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.867	-0.927	14.794	0.274	0.274	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.010	-0.014	17.021	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.042	-0.017	18.201	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.030	-0.016	14.801	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.862	-0.923	18.214	0.168	0.168	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.045	-0.017	21.011	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.790	0.892	20.889	-0.128	-0.128	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.043	-0.002	21.170	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.855	0.910	21.978	-0.107	-0.107	0.000	0.000	0.000	0.000
105	A	105	HIS	0	-0.012	0.000	25.733	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.927	-0.955	27.418	0.050	0.050	0.000	0.000	0.000	0.000

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