FMO DATABASE

FMODB ID: 9GK62

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	OptAll
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	-910417.180881
FMO2-HF: Nuclear repulsion	860339.145337
FMO2-HF: Total energy	-50078.035544
FMO2-MP2: Total energy	-50223.153518

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.
-4.741	0.667	2.264	-2.438	-5.236	-0.001

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 : 0.073 / q_NPA : 0.041

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

Sort

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	0.056	0.011	3.020	-1.721	1.567	0.184	-1.601	-1.871	0.000
4	A	4	GLN	0	0.044	0.027	4.676	0.514	0.716	-0.001	-0.010	-0.190	0.000
5	A	5	LEU	0	0.012	0.011	3.643	-0.343	0.166	0.009	-0.081	-0.437	0.000
6	A	6	LEU	0	0.019	0.007	2.807	-0.845	0.398	2.046	-0.874	-2.416	-0.001
7	A	7	ALA	0	0.009	0.002	4.302	-0.638	-0.659	0.026	0.151	-0.158	0.000
8	A	8	LEU	0	0.010	0.016	7.730	-0.096	-0.096	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.903	0.936	4.363	-1.836	-1.649	0.000	-0.023	-0.164	0.000
10	A	10	GLN	0	0.003	0.006	7.755	-0.056	-0.056	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.000	0.020	9.095	-0.190	-0.190	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.047	0.014	11.008	-0.068	-0.068	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.061	-0.029	8.960	0.065	0.065	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.008	-0.029	12.335	-0.075	-0.075	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.872	-0.933	14.672	0.178	0.178	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.020	-0.006	15.285	-0.040	-0.040	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.896	-0.942	13.463	0.365	0.365	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.761	0.886	17.634	-0.250	-0.250	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.016	0.001	20.515	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.800	-0.884	22.602	0.115	0.115	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.037	0.019	20.176	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.822	-0.868	23.268	0.097	0.097	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.035	-0.049	26.596	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.017	-0.010	18.936	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.846	0.891	23.248	-0.105	-0.105	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.006	-0.008	24.232	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.036	0.022	26.221	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.019	0.024	19.677	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.014	-0.016	24.255	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.896	0.941	26.685	-0.081	-0.081	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.037	-0.013	25.318	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.031	0.013	22.308	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.987	-0.986	26.386	0.055	0.055	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.825	0.915	30.133	-0.056	-0.056	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.842	-0.924	25.328	0.060	0.060	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.131	-0.082	26.452	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.005	0.000	29.803	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.111	-0.054	31.438	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.004	-0.011	33.788	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.019	0.003	36.077	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.086	0.040	31.485	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.060	-0.027	34.297	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.960	-0.982	36.704	0.028	0.028	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.897	-0.930	32.105	0.045	0.045	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-1.024	-1.016	29.115	0.065	0.065	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.758	-0.879	27.986	0.046	0.046	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.176	-0.129	27.277	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.931	-0.948	22.472	0.098	0.098	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.823	-0.911	21.898	0.048	0.048	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.032	-0.029	20.463	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.064	0.013	22.331	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.081	-0.047	24.361	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.010	-0.005	25.800	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.084	0.070	27.071	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.866	0.933	28.680	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.071	-0.034	30.030	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	MET	0	0.100	0.064	30.500	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.010	0.009	33.075	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.053	-0.039	34.909	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.919	-0.970	35.730	0.015	0.015	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.022	0.016	36.870	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.019	-0.004	38.556	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.045	-0.027	40.087	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.031	0.015	38.977	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.009	0.001	42.260	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.043	-0.027	43.959	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.871	-0.952	46.255	0.012	0.012	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.006	-0.005	45.297	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.002	0.009	47.708	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.762	0.904	50.269	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	71	GLN	0	0.008	0.013	52.674	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.076	-0.073	55.194	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.868	-0.926	55.230	0.010	0.010	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.064	-0.025	58.140	0.000	0.000	0.000	0.000	0.000	0.000
75	A	82	PRO	0	-0.014	-0.031	61.805	0.000	0.000	0.000	0.000	0.000	0.000
76	A	83	LYS	1	0.931	0.986	61.077	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	84	GLY	0	0.137	0.080	58.661	0.001	0.001	0.000	0.000	0.000	0.000
78	A	85	ASP	-1	-0.918	-0.950	58.723	0.008	0.008	0.000	0.000	0.000	0.000
79	A	86	VAL	0	0.065	0.029	56.249	0.000	0.000	0.000	0.000	0.000	0.000
80	A	87	LYS	1	0.838	0.940	55.677	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	88	SER	0	0.017	-0.018	55.122	0.001	0.001	0.000	0.000	0.000	0.000
82	A	89	CYS	0	-0.014	0.019	53.074	0.001	0.001	0.000	0.000	0.000	0.000
83	A	90	CYS	0	-0.051	-0.038	51.223	0.000	0.000	0.000	0.000	0.000	0.000
84	A	91	GLN	0	-0.071	-0.054	50.356	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	92	SER	0	0.030	0.002	49.832	0.001	0.001	0.000	0.000	0.000	0.000
86	A	93	PHE	0	-0.029	-0.005	44.138	0.001	0.001	0.000	0.000	0.000	0.000
87	A	94	TYR	0	-0.014	-0.025	45.575	0.000	0.000	0.000	0.000	0.000	0.000
88	A	95	GLU	-1	-0.878	-0.933	45.511	0.015	0.015	0.000	0.000	0.000	0.000
89	A	96	ALA	0	0.011	0.014	43.391	0.001	0.001	0.000	0.000	0.000	0.000
90	A	97	LEU	0	-0.005	0.009	40.408	0.001	0.001	0.000	0.000	0.000	0.000
91	A	98	THR	0	-0.048	-0.028	41.402	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	99	LEU	0	0.049	0.032	35.679	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	100	PHE	0	0.109	0.040	34.189	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	101	ILE	0	-0.028	-0.019	38.142	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	102	SER	0	0.009	0.000	39.737	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	103	ALA	0	0.049	0.043	34.687	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	104	LEU	0	-0.033	-0.002	36.297	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	105	ALA	0	-0.047	-0.019	38.077	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	106	ILE	0	0.025	0.008	34.608	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	107	THR	0	-0.030	-0.025	33.063	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	108	LYS	1	0.838	0.924	35.297	0.000	0.000	0.000	0.000	0.000	0.000
102	A	109	GLY	0	0.007	0.012	37.778	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	110	VAL	0	-0.083	-0.039	39.191	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	111	ASP	-1	-0.817	-0.908	42.209	0.003	0.003	0.000	0.000	0.000	0.000
105	A	112	VAL	0	0.031	0.022	40.418	0.000	0.000	0.000	0.000	0.000	0.000
106	A	113	GLY	0	0.054	0.010	43.752	0.001	0.001	0.000	0.000	0.000	0.000
107	A	114	ARG	1	0.848	0.922	47.374	0.000	0.000	0.000	0.000	0.000	0.000
108	A	115	TYR	0	0.039	0.024	42.192	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	116	HIS	0	0.060	0.036	43.099	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	117	GLN	0	0.022	0.006	47.538	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	118	GLN	0	-0.069	-0.041	48.147	0.000	0.000	0.000	0.000	0.000	0.000
112	A	119	LEU	0	0.002	0.016	46.557	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	120	GLY	0	0.077	0.030	49.428	0.000	0.000	0.000	0.000	0.000	0.000
114	A	121	LYS	1	0.899	0.939	52.363	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	122	ARG	1	0.877	0.949	48.982	0.001	0.001	0.000	0.000	0.000	0.000
116	A	123	PHE	0	0.056	0.022	48.704	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	124	GLY	0	-0.056	-0.018	53.902	0.000	0.000	0.000	0.000	0.000	0.000
118	A	125	VAL	0	0.003	-0.007	50.438	0.000	0.000	0.000	0.000	0.000	0.000
119	A	126	LEU	0	0.003	0.004	53.822	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	127	THR	0	0.000	-0.004	49.539	0.001	0.001	0.000	0.000	0.000	0.000
121	A	128	VAL	0	0.005	0.000	46.660	0.000	0.000	0.000	0.000	0.000	0.000
122	A	129	TYR	0	-0.004	0.019	43.977	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)