FMO DATABASE

FMODB ID: 899LY

Calculation Name: 2IG8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IG8

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HYB0

Base Structure: X-ray

Registration Date: 2023-09-21

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	142
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1171704.931186
FMO2-HF: Nuclear repulsion	1119039.653092
FMO2-HF: Total energy	-52665.278094
FMO2-MP2: Total energy	-52819.452089

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.
-0.563	2.034	0.307	-1.082	-1.82	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 : 0.003 / q_NPA : -0.001

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	ALA	0	0.006	0.010	3.796	0.130	2.674	0.308	-1.079	-1.772	0.002
4	A	4	VAL	0	0.031	0.007	5.637	-0.288	-0.235	-0.001	-0.003	-0.048	0.000
5	A	5	ARG	1	0.924	0.971	7.866	0.059	0.059	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.855	0.926	10.665	0.107	0.107	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.026	-0.012	13.645	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.889	0.931	16.744	0.103	0.103	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.083	0.047	19.968	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.005	-0.012	23.380	0.002	0.002	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.014	-0.010	26.060	0.003	0.003	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.069	-0.023	25.281	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.024	0.022	24.675	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.778	-0.876	20.289	-0.073	-0.073	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.002	-0.003	23.197	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	PRO	0	-0.035	-0.032	22.555	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.913	-0.954	23.056	-0.046	-0.046	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.011	0.021	22.765	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.030	-0.021	20.988	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	TRP	0	-0.008	-0.010	19.325	0.008	0.008	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.023	-0.014	16.282	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.014	0.009	18.373	0.011	0.011	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.066	0.031	17.891	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.044	-0.019	12.423	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.017	0.021	12.254	0.013	0.013	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.004	-0.016	8.776	0.034	0.034	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.002	-0.004	8.739	-0.074	-0.074	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.864	-0.938	9.273	-0.322	-0.322	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.863	-0.898	11.961	-0.034	-0.034	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.038	-0.016	13.917	0.009	0.009	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.019	0.005	13.937	0.012	0.012	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.046	-0.027	16.907	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.010	0.004	20.109	0.010	0.010	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.006	0.008	22.085	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.045	-0.011	23.731	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.075	0.018	27.815	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.024	0.008	31.401	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	HIS	0	0.040	0.058	32.219	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.000	-0.022	32.298	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.015	-0.007	35.460	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.031	0.001	37.239	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.833	0.912	37.038	0.020	0.020	0.000	0.000	0.000	0.000
43	A	43	GLN	0	0.043	0.029	39.936	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.010	-0.006	41.608	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.008	-0.011	43.046	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.929	-0.966	42.868	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.836	0.914	44.429	0.021	0.021	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.013	0.008	47.976	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.046	-0.030	47.495	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.004	0.005	44.267	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.002	-0.001	39.092	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.767	-0.886	42.495	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.024	0.007	40.229	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	HIS	0	-0.102	-0.059	39.275	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.041	0.018	39.443	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.041	-0.039	36.915	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.026	0.012	35.216	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.028	0.022	34.375	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.061	-0.022	33.508	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.041	-0.010	30.055	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.018	0.005	29.857	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.033	0.021	29.838	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.796	0.896	27.547	0.030	0.030	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.022	0.010	24.923	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.855	0.902	24.995	0.048	0.048	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.012	-0.002	25.987	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.030	-0.027	21.139	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.026	0.003	21.171	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.827	-0.879	21.785	-0.070	-0.070	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.071	-0.017	21.134	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.079	-0.045	17.570	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.047	-0.017	18.479	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.007	0.007	21.140	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	74	HIS	0	-0.027	-0.025	22.183	0.014	0.014	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.021	0.003	24.288	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.066	0.037	25.881	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.007	0.005	20.524	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.035	-0.011	21.195	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.043	-0.053	17.300	0.011	0.011	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.909	0.960	22.588	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.016	0.001	24.480	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.001	0.001	26.070	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.029	-0.018	27.965	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	TYR	0	0.045	0.020	26.600	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.022	0.002	33.084	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	THR	0	0.028	0.019	36.763	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.864	0.921	39.505	0.008	0.008	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.038	0.007	39.133	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.047	-0.030	41.591	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.809	-0.895	40.826	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.852	0.908	39.118	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.834	-0.911	39.513	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.043	-0.014	41.591	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.051	0.020	35.165	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.034	-0.017	37.144	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.960	0.979	38.329	0.011	0.011	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.061	0.039	37.189	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.914	0.954	32.169	0.013	0.013	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.021	-0.016	35.147	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.847	-0.911	37.647	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	101	PHE	0	-0.033	-0.019	29.392	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.051	-0.039	28.469	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.033	0.015	33.594	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.046	-0.020	33.680	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.001	-0.009	28.352	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.023	0.012	32.494	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.001	0.000	28.997	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.016	-0.003	30.206	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.012	0.008	26.069	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.004	0.015	25.876	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.062	-0.057	27.780	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.019	0.001	29.237	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.010	0.007	30.770	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.002	-0.001	32.513	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.849	-0.913	35.168	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.020	-0.008	33.119	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	SER	0	0.019	-0.005	36.529	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.023	-0.021	36.866	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.020	0.005	32.872	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.019	0.003	30.068	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	PHE	0	-0.002	-0.010	32.002	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.029	0.014	36.423	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.789	-0.869	39.279	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.064	-0.019	33.699	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.034	-0.024	37.791	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.041	-0.030	33.745	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.907	-0.952	28.422	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.051	-0.033	27.692	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.834	-0.905	23.031	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.010	-0.006	24.147	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	TRP	0	-0.040	-0.022	17.248	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.037	-0.002	19.257	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.804	0.881	14.049	0.162	0.162	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.006	-0.015	15.949	0.014	0.014	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.813	-0.867	14.897	-0.207	-0.207	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.040	-0.002	17.242	0.012	0.012	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.770	-0.905	20.305	-0.069	-0.069	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.036	-0.017	23.966	0.005	0.005	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.053	-0.033	26.367	0.007	0.007	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.127	-0.065	26.053	0.006	0.006	0.000	0.000	0.000	0.000
141	A	141	CYS	0	-0.045	-0.008	27.029	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.963	-0.966	26.641	-0.039	-0.039	0.000	0.000	0.000	0.000

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