FMO DATABASE

FMODB ID: 3Q85L

Calculation Name: 2I15-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I15

Chain ID: A

ChEMBL ID:

UniProt ID: P75364

Base Structure: X-ray

Registration Date: 2023-06-19

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	122
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-913873.573082
FMO2-HF: Nuclear repulsion	863798.215262
FMO2-HF: Total energy	-50075.35782
FMO2-MP2: Total energy	-50220.922468

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.
-2.331	1.393	3.154	-0.9	-5.977	0.002

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 : 0.070 / q_NPA : 0.026

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	PRO	0	0.077	0.018	2.714	-0.342	1.737	1.382	-0.816	-2.645	-0.001
4	A	4	GLN	0	0.070	0.027	3.996	0.761	1.002	-0.001	0.001	-0.241	0.000
5	A	5	LEU	0	0.010	0.008	3.107	-0.535	0.219	0.044	-0.136	-0.661	0.000
6	A	6	LEU	0	-0.001	0.007	3.083	-0.474	0.375	1.678	-0.557	-1.970	0.003
7	A	7	ALA	0	0.004	0.008	4.141	-0.599	-1.075	0.048	0.647	-0.219	0.000
8	A	8	LEU	0	0.039	0.024	7.819	-0.129	-0.129	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.953	0.981	3.598	-0.848	-0.571	0.003	-0.039	-0.241	0.000
10	A	10	GLN	0	-0.047	-0.039	7.495	-0.115	-0.115	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.028	0.014	8.857	-0.110	-0.110	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.062	0.041	11.011	-0.038	-0.038	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.040	-0.014	8.304	-0.082	-0.082	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.012	-0.006	11.784	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.922	-0.984	14.196	0.068	0.068	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.059	-0.031	14.925	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.935	-0.969	13.714	0.168	0.168	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.793	0.932	17.688	-0.089	-0.089	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.018	0.002	20.333	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.849	-0.907	22.230	0.044	0.044	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.042	0.009	20.528	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.777	-0.890	23.112	0.040	0.040	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.032	-0.021	26.351	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.017	-0.015	18.817	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.817	0.893	23.284	-0.043	-0.043	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.044	-0.024	24.181	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.034	0.023	25.384	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.030	0.036	19.673	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.006	-0.019	23.913	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.925	0.972	26.347	-0.026	-0.026	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.025	-0.024	24.865	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.010	0.007	23.266	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-1.008	-1.003	25.948	0.021	0.021	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.824	0.909	29.161	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.734	-0.854	24.844	0.014	0.014	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.133	-0.074	25.384	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.009	0.012	29.328	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.101	-0.051	31.405	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.025	-0.009	33.712	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.055	-0.005	36.142	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.098	0.031	31.070	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.054	-0.039	33.163	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.970	-0.981	35.263	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.970	-0.985	30.402	0.014	0.014	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-1.035	-1.002	27.264	0.010	0.010	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.707	-0.852	27.074	0.013	0.013	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.220	-0.137	26.428	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.935	-0.927	22.405	0.009	0.009	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.829	-0.942	21.320	0.008	0.008	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.001	-0.002	20.272	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.067	0.005	22.018	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.084	-0.047	24.049	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.018	0.003	25.138	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.090	0.072	26.336	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.866	0.937	28.192	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.130	-0.077	29.277	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	MET	0	0.149	0.080	30.534	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.029	0.008	32.315	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.050	-0.040	34.165	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.953	-0.968	34.793	0.013	0.013	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.054	0.009	36.023	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.019	-0.002	37.783	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.078	-0.040	40.238	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.051	0.026	38.959	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.014	0.009	41.547	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.018	-0.044	43.224	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-1.019	-1.008	45.438	0.009	0.009	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.029	0.010	44.749	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.012	0.005	46.753	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.845	0.953	49.343	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	GLN	0	0.012	0.010	51.821	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.047	-0.028	54.335	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.910	-0.967	55.956	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.078	-0.038	57.948	0.000	0.000	0.000	0.000	0.000	0.000
75	A	82	PRO	0	0.004	-0.024	61.193	0.000	0.000	0.000	0.000	0.000	0.000
76	A	83	LYS	1	0.930	0.966	60.886	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	84	GLY	0	0.141	0.089	58.059	0.000	0.000	0.000	0.000	0.000	0.000
78	A	85	ASP	-1	-0.934	-0.911	58.501	0.003	0.003	0.000	0.000	0.000	0.000
79	A	86	VAL	0	0.073	0.021	55.808	0.000	0.000	0.000	0.000	0.000	0.000
80	A	87	LYS	1	0.880	0.950	55.021	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	88	SER	0	0.025	-0.025	54.119	0.000	0.000	0.000	0.000	0.000	0.000
82	A	89	CYS	0	0.015	0.018	52.367	0.000	0.000	0.000	0.000	0.000	0.000
83	A	90	CYS	0	-0.046	-0.032	50.311	0.000	0.000	0.000	0.000	0.000	0.000
84	A	91	GLN	0	-0.032	-0.008	49.567	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	92	SER	0	0.052	0.017	48.625	0.000	0.000	0.000	0.000	0.000	0.000
86	A	93	PHE	0	-0.023	0.011	43.055	0.000	0.000	0.000	0.000	0.000	0.000
87	A	94	TYR	0	-0.027	-0.031	44.539	0.000	0.000	0.000	0.000	0.000	0.000
88	A	95	GLU	-1	-0.951	-0.994	44.610	0.003	0.003	0.000	0.000	0.000	0.000
89	A	96	ALA	0	0.036	0.039	42.048	0.000	0.000	0.000	0.000	0.000	0.000
90	A	97	LEU	0	-0.004	0.009	39.379	0.000	0.000	0.000	0.000	0.000	0.000
91	A	98	THR	0	0.026	0.012	40.497	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	99	LEU	0	0.054	0.018	35.049	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	100	PHE	0	0.059	0.031	34.500	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	101	ILE	0	-0.030	-0.042	37.475	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	102	SER	0	0.029	0.014	38.951	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	103	ALA	0	0.092	0.074	34.119	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	104	LEU	0	-0.029	0.028	35.979	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	105	ALA	0	-0.028	-0.015	37.472	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	106	ILE	0	0.006	-0.004	34.841	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	107	THR	0	-0.034	-0.044	32.836	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	108	LYS	1	0.827	0.927	35.206	0.009	0.009	0.000	0.000	0.000	0.000
102	A	109	GLY	0	0.005	0.009	37.825	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	110	VAL	0	-0.086	-0.045	39.280	0.000	0.000	0.000	0.000	0.000	0.000
104	A	111	ASP	-1	-0.918	-0.963	41.868	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	112	VAL	0	0.082	0.033	40.567	0.001	0.001	0.000	0.000	0.000	0.000
106	A	113	GLY	0	0.049	0.020	43.406	0.000	0.000	0.000	0.000	0.000	0.000
107	A	114	ARG	1	0.937	0.965	46.865	0.009	0.009	0.000	0.000	0.000	0.000
108	A	115	TYR	0	-0.010	0.001	41.441	0.000	0.000	0.000	0.000	0.000	0.000
109	A	116	HIS	0	0.028	0.005	42.436	0.001	0.001	0.000	0.000	0.000	0.000
110	A	117	GLN	0	0.009	-0.006	46.860	0.000	0.000	0.000	0.000	0.000	0.000
111	A	118	GLN	0	-0.077	-0.044	47.887	0.000	0.000	0.000	0.000	0.000	0.000
112	A	119	LEU	0	-0.027	0.002	45.545	0.000	0.000	0.000	0.000	0.000	0.000
113	A	120	GLY	0	0.065	0.010	48.942	0.000	0.000	0.000	0.000	0.000	0.000
114	A	121	LYS	1	0.940	0.988	51.780	0.004	0.004	0.000	0.000	0.000	0.000
115	A	122	ARG	1	0.861	0.940	48.058	0.004	0.004	0.000	0.000	0.000	0.000
116	A	123	PHE	0	0.012	0.005	48.495	0.000	0.000	0.000	0.000	0.000	0.000
117	A	124	GLY	0	-0.028	-0.034	53.120	0.000	0.000	0.000	0.000	0.000	0.000
118	A	125	VAL	0	-0.005	-0.006	49.622	0.000	0.000	0.000	0.000	0.000	0.000
119	A	126	LEU	0	-0.043	-0.012	52.976	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	127	THR	0	-0.019	-0.018	48.913	0.000	0.000	0.000	0.000	0.000	0.000
121	A	128	VAL	0	0.037	0.013	45.450	0.000	0.000	0.000	0.000	0.000	0.000
122	A	129	TYR	0	0.000	0.038	43.350	0.000	0.000	0.000	0.000	0.000	0.000

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