FMO DATABASE

FMODB ID: NNN4Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1174418.040005
FMO2-HF: Nuclear repulsion	1121752.434651
FMO2-HF: Total energy	-52665.605353
FMO2-MP2: Total energy	-52819.778175

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.
-1.133	1.687	0.272	-1.337	-1.755	-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 : 0.040 / q_NPA : 0.025

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	0.015	0.019	3.847	-0.144	2.676	0.272	-1.337	-1.755	-0.001
4	A	4	VAL	0	0.029	0.010	5.330	-0.482	-0.482	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.904	0.962	7.687	-0.126	-0.126	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.864	0.930	10.825	-0.018	-0.018	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.042	-0.011	13.593	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.868	0.910	16.745	0.007	0.007	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.069	0.041	20.031	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.009	-0.003	23.393	0.000	0.000	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.019	-0.006	26.003	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.060	-0.026	24.855	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.015	0.017	23.998	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.738	-0.854	19.686	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.011	0.001	22.860	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	PRO	0	-0.028	-0.021	22.491	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.911	-0.958	22.794	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.013	0.009	22.213	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.002	0.002	20.802	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	TRP	0	-0.023	-0.016	18.785	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.054	-0.046	16.045	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.015	0.006	18.062	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.062	0.031	17.792	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.040	-0.022	12.173	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.020	0.028	12.376	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.017	-0.024	8.507	0.110	0.110	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.012	0.009	8.751	-0.154	-0.154	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.880	-0.951	9.739	-0.180	-0.180	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.821	-0.870	12.483	-0.092	-0.092	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.027	-0.018	13.910	0.049	0.049	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.038	0.022	14.303	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.052	-0.032	16.783	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.001	-0.009	19.586	0.003	0.003	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.004	0.008	21.557	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.041	-0.011	23.380	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.060	0.019	27.467	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.037	0.014	30.999	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	HIS	0	0.042	0.053	31.616	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.010	-0.021	32.241	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.015	-0.002	35.275	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.023	0.004	36.975	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.819	0.908	36.258	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	GLN	0	0.051	0.030	39.574	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.010	0.000	41.423	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.012	-0.011	42.817	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.934	-0.980	42.304	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.832	0.913	43.897	0.007	0.007	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.007	0.009	47.830	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.025	-0.019	46.986	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.006	-0.006	43.556	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.012	0.000	38.555	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.749	-0.871	41.743	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.024	0.009	39.600	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	HIS	0	-0.125	-0.070	38.803	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.041	0.013	38.942	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.042	-0.042	36.429	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.034	0.015	34.694	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.012	0.012	34.031	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.045	-0.014	33.187	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.037	-0.013	29.726	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.017	0.007	29.446	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.033	0.020	29.443	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.794	0.890	27.154	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.031	0.012	24.594	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.851	0.902	24.782	0.022	0.022	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.007	-0.001	25.753	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.029	-0.028	20.970	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.022	0.005	20.865	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.822	-0.876	21.560	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.061	-0.022	20.894	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.042	-0.027	17.358	0.006	0.006	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.048	-0.022	17.858	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.010	0.012	20.569	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	74	HIS	0	-0.026	-0.024	21.947	0.012	0.012	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.022	0.002	24.834	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.070	0.036	26.775	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.018	0.002	21.161	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.042	-0.014	21.827	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.015	-0.035	17.564	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.810	0.911	22.621	0.016	0.016	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.004	0.000	24.662	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	ASN	0	0.025	0.030	26.120	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.024	-0.017	28.157	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	TYR	0	0.042	0.021	26.797	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.018	0.004	33.322	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	THR	0	0.008	0.003	36.847	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.852	0.910	39.358	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.015	-0.003	39.459	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.027	-0.021	41.732	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.766	-0.873	40.665	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.836	0.909	39.023	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.792	-0.889	39.379	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.062	-0.019	41.546	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.073	0.017	34.952	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.045	-0.008	36.941	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.935	0.972	38.488	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.069	0.039	36.955	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.903	0.945	32.730	0.013	0.013	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.028	-0.019	35.517	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.835	-0.911	38.091	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	101	PHE	0	-0.033	-0.022	29.209	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.019	-0.019	29.043	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.006	0.013	34.165	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.038	-0.012	35.705	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.051	-0.037	28.661	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.005	0.011	33.301	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.001	-0.011	29.430	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.000	0.003	30.335	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.011	0.009	26.444	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.018	0.026	26.161	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.046	-0.055	27.978	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.043	-0.024	29.351	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.020	0.002	31.094	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.006	-0.001	32.934	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.843	-0.911	35.600	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.010	-0.008	33.372	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.023	-0.025	36.824	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.004	0.000	36.910	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.017	0.001	32.309	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.011	0.000	29.169	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	PHE	0	0.024	-0.001	31.839	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.019	0.013	35.799	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.791	-0.870	38.794	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.067	-0.017	33.224	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.009	-0.011	37.299	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.041	-0.025	33.522	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.897	-0.950	28.343	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.045	-0.026	27.770	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.834	-0.902	23.220	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.019	-0.010	23.832	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	TRP	0	-0.015	-0.013	17.554	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.043	0.001	19.519	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.759	0.852	13.264	0.228	0.228	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.000	-0.010	15.659	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.834	-0.884	15.461	-0.228	-0.228	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.013	0.006	17.730	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.799	-0.909	20.894	-0.053	-0.053	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.024	-0.008	24.392	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.061	-0.038	27.091	0.005	0.005	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.103	-0.064	27.013	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	CYS	0	-0.038	0.006	27.508	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.968	-0.966	27.196	-0.064	-0.064	0.000	0.000	0.000	0.000

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