FMO DATABASE

FMODB ID: 9GK12

Calculation Name: 2G40-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2G40

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RT57

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	164
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1551353.302359
FMO2-HF: Nuclear repulsion	1490487.975139
FMO2-HF: Total energy	-60865.32722
FMO2-MP2: Total energy	-61045.443181

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:38:PRO)

Summations of interaction energy for fragment #1(A:38:PRO)

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.
-5.386	-2.101	1.551	-2.298	-2.538	-0.016

Interaction energy analysis for fragmet #1(A:38:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / q_NPA : -0.043

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	40	SER	0	-0.043	-0.060	3.314	-1.936	-0.130	0.036	-0.911	-0.932	-0.001
4	A	41	ARG	1	0.819	0.868	5.811	1.314	1.314	0.000	0.000	0.000	0.000
5	A	42	ALA	0	0.028	0.024	8.048	0.208	0.208	0.000	0.000	0.000	0.000
6	A	43	GLU	-1	-0.810	-0.868	7.614	-1.770	-1.770	0.000	0.000	0.000	0.000
7	A	44	ILE	0	-0.026	-0.006	4.350	0.224	0.322	-0.001	-0.007	-0.089	0.000
8	A	45	LEU	0	-0.009	-0.009	8.658	0.237	0.237	0.000	0.000	0.000	0.000
9	A	46	HIS	0	0.022	0.010	12.147	0.120	0.120	0.000	0.000	0.000	0.000
10	A	47	GLN	0	0.035	0.025	8.604	0.010	0.010	0.000	0.000	0.000	0.000
11	A	48	PHE	0	0.013	-0.011	12.058	0.093	0.093	0.000	0.000	0.000	0.000
12	A	49	GLU	-1	-0.935	-0.964	13.552	-0.208	-0.208	0.000	0.000	0.000	0.000
13	A	50	ASP	-1	-0.858	-0.919	14.974	-0.069	-0.069	0.000	0.000	0.000	0.000
14	A	51	ARG	1	0.742	0.849	13.839	0.072	0.072	0.000	0.000	0.000	0.000
15	A	52	ILE	0	-0.040	-0.022	16.689	0.027	0.027	0.000	0.000	0.000	0.000
16	A	53	LEU	0	-0.036	-0.019	19.144	0.016	0.016	0.000	0.000	0.000	0.000
17	A	54	ASP	-1	-0.817	-0.883	18.911	0.002	0.002	0.000	0.000	0.000	0.000
18	A	55	TYR	0	-0.093	-0.040	20.893	0.015	0.015	0.000	0.000	0.000	0.000
19	A	56	GLY	0	-0.027	-0.005	22.614	0.006	0.006	0.000	0.000	0.000	0.000
20	A	57	ALA	0	-0.066	-0.017	23.030	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	58	ALA	0	-0.008	-0.003	24.337	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	59	TYR	0	0.055	0.010	17.008	0.000	0.000	0.000	0.000	0.000	0.000
23	A	60	THR	0	-0.044	-0.022	22.181	0.007	0.007	0.000	0.000	0.000	0.000
24	A	61	HIS	0	-0.041	-0.016	15.737	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	62	VAL	0	-0.032	-0.001	20.577	0.010	0.010	0.000	0.000	0.000	0.000
26	A	63	SER	0	0.009	-0.042	21.368	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	64	ALA	0	0.016	-0.025	23.368	0.014	0.014	0.000	0.000	0.000	0.000
28	A	65	ALA	0	-0.022	-0.009	24.962	0.014	0.014	0.000	0.000	0.000	0.000
29	A	66	GLU	-1	-0.806	-0.865	25.556	-0.180	-0.180	0.000	0.000	0.000	0.000
30	A	67	LEU	0	0.010	0.024	24.420	0.010	0.010	0.000	0.000	0.000	0.000
31	A	68	PRO	0	0.026	0.011	27.052	0.008	0.008	0.000	0.000	0.000	0.000
32	A	69	GLY	0	0.002	0.005	30.631	0.009	0.009	0.000	0.000	0.000	0.000
33	A	70	ALA	0	-0.017	-0.010	26.890	0.006	0.006	0.000	0.000	0.000	0.000
34	A	71	ILE	0	0.028	0.006	27.658	0.006	0.006	0.000	0.000	0.000	0.000
35	A	72	ALA	0	-0.037	-0.014	30.132	0.008	0.008	0.000	0.000	0.000	0.000
36	A	73	LYS	1	0.940	0.962	30.299	0.108	0.108	0.000	0.000	0.000	0.000
37	A	74	ALA	0	-0.012	-0.002	29.436	0.005	0.005	0.000	0.000	0.000	0.000
38	A	75	LEU	0	-0.027	-0.005	31.555	0.006	0.006	0.000	0.000	0.000	0.000
39	A	76	GLY	0	0.015	0.016	34.805	0.005	0.005	0.000	0.000	0.000	0.000
40	A	77	ASN	0	-0.067	-0.056	37.066	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	78	ALA	0	-0.020	0.008	38.059	0.004	0.004	0.000	0.000	0.000	0.000
42	A	79	ARG	1	0.891	0.951	37.340	0.061	0.061	0.000	0.000	0.000	0.000
43	A	80	ARG	1	0.799	0.891	38.775	0.034	0.034	0.000	0.000	0.000	0.000
44	A	81	VAL	0	0.010	0.004	33.276	0.002	0.002	0.000	0.000	0.000	0.000
45	A	82	ILE	0	0.029	0.007	34.272	0.001	0.001	0.000	0.000	0.000	0.000
46	A	83	VAL	0	-0.017	-0.006	32.557	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	84	PRO	0	0.041	0.036	29.971	0.004	0.004	0.000	0.000	0.000	0.000
48	A	85	ALA	0	0.001	-0.009	32.678	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	86	GLY	0	-0.046	-0.027	30.391	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	87	ILE	0	-0.029	0.001	27.899	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	88	PRO	0	-0.010	0.000	27.047	0.005	0.005	0.000	0.000	0.000	0.000
52	A	89	ALA	0	0.049	0.019	30.371	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	90	PRO	0	-0.023	-0.026	30.275	0.001	0.001	0.000	0.000	0.000	0.000
54	A	91	TRP	0	0.028	0.010	24.265	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	92	LEU	0	-0.005	-0.005	30.506	0.002	0.002	0.000	0.000	0.000	0.000
56	A	93	THR	0	0.030	-0.017	34.121	0.000	0.000	0.000	0.000	0.000	0.000
57	A	94	VAL	0	0.031	0.003	36.813	0.004	0.004	0.000	0.000	0.000	0.000
58	A	95	GLY	0	0.009	-0.001	40.356	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	96	MET	0	-0.038	0.032	33.163	0.001	0.001	0.000	0.000	0.000	0.000
60	A	97	ASP	-1	-0.828	-0.885	39.304	-0.039	-0.039	0.000	0.000	0.000	0.000
61	A	98	VAL	0	-0.043	-0.039	37.146	0.001	0.001	0.000	0.000	0.000	0.000
62	A	99	LEU	0	0.002	0.017	38.561	0.003	0.003	0.000	0.000	0.000	0.000
63	A	100	ARG	1	0.848	0.916	34.426	0.051	0.051	0.000	0.000	0.000	0.000
64	A	101	ASP	-1	-0.704	-0.826	36.397	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	102	GLU	-1	-0.871	-0.927	36.147	-0.038	-0.038	0.000	0.000	0.000	0.000
66	A	103	PRO	0	-0.029	-0.027	40.535	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	104	PRO	0	-0.024	-0.022	39.635	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	105	LEU	0	0.030	0.031	38.117	0.002	0.002	0.000	0.000	0.000	0.000
69	A	106	SER	0	-0.029	-0.042	40.986	0.003	0.003	0.000	0.000	0.000	0.000
70	A	107	HIS	0	0.045	-0.003	39.658	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	108	ALA	0	0.042	0.022	41.397	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	109	GLU	-1	-0.896	-0.924	42.477	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	110	LEU	0	-0.047	-0.021	36.483	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	111	ASP	-1	-0.916	-0.957	38.302	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	112	ARG	1	0.858	0.943	40.168	0.019	0.019	0.000	0.000	0.000	0.000
76	A	113	ALA	0	-0.011	-0.008	37.761	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	114	ASP	-1	-0.838	-0.910	37.878	-0.039	-0.039	0.000	0.000	0.000	0.000
78	A	115	ALA	0	-0.040	-0.028	32.890	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	116	VAL	0	-0.029	0.009	30.124	0.002	0.002	0.000	0.000	0.000	0.000
80	A	117	LEU	0	-0.008	-0.001	27.997	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	118	THR	0	-0.051	-0.044	24.742	0.007	0.007	0.000	0.000	0.000	0.000
82	A	119	GLY	0	0.039	0.036	23.587	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	120	CYS	0	-0.041	-0.006	19.237	0.006	0.006	0.000	0.000	0.000	0.000
84	A	121	ALA	0	-0.006	0.017	19.068	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	122	VAL	0	-0.038	-0.013	12.873	-0.021	-0.021	0.000	0.000	0.000	0.000
86	A	123	ALA	0	0.015	0.005	13.815	0.033	0.033	0.000	0.000	0.000	0.000
87	A	124	ILE	0	-0.022	-0.003	10.371	-0.045	-0.045	0.000	0.000	0.000	0.000
88	A	125	SER	0	0.031	-0.001	8.399	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	126	GLU	-1	-0.841	-0.917	8.298	0.696	0.696	0.000	0.000	0.000	0.000
90	A	127	THR	0	-0.038	-0.033	10.405	0.043	0.043	0.000	0.000	0.000	0.000
91	A	128	GLY	0	0.082	0.051	13.614	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	129	THR	0	-0.082	-0.028	14.805	0.027	0.027	0.000	0.000	0.000	0.000
93	A	130	ILE	0	0.022	0.013	15.662	-0.036	-0.036	0.000	0.000	0.000	0.000
94	A	131	ILE	0	-0.020	-0.005	16.008	0.026	0.026	0.000	0.000	0.000	0.000
95	A	132	LEU	0	0.009	0.008	19.217	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	133	ASP	-1	-0.727	-0.857	21.632	-0.033	-0.033	0.000	0.000	0.000	0.000
97	A	134	HIS	0	-0.052	-0.015	23.623	0.009	0.009	0.000	0.000	0.000	0.000
98	A	135	ARG	1	0.790	0.872	22.254	0.047	0.047	0.000	0.000	0.000	0.000
99	A	136	ALA	0	0.043	0.006	27.255	0.000	0.000	0.000	0.000	0.000	0.000
100	A	137	ASP	-1	-0.828	-0.900	24.249	-0.084	-0.084	0.000	0.000	0.000	0.000
101	A	138	GLN	0	-0.022	-0.025	23.484	0.002	0.002	0.000	0.000	0.000	0.000
102	A	139	GLY	0	0.044	0.030	27.661	0.004	0.004	0.000	0.000	0.000	0.000
103	A	140	ARG	1	0.766	0.828	29.799	0.021	0.021	0.000	0.000	0.000	0.000
104	A	141	ARG	1	0.987	0.977	28.322	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	142	ALA	0	0.005	0.007	30.803	0.000	0.000	0.000	0.000	0.000	0.000
106	A	143	LEU	0	0.008	0.008	31.677	0.000	0.000	0.000	0.000	0.000	0.000
107	A	144	SER	0	0.029	0.011	27.781	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	145	LEU	0	-0.064	-0.032	29.488	0.003	0.003	0.000	0.000	0.000	0.000
109	A	146	ILE	0	0.003	-0.001	32.064	0.002	0.002	0.000	0.000	0.000	0.000
110	A	147	PRO	0	0.026	0.026	33.644	0.001	0.001	0.000	0.000	0.000	0.000
111	A	148	ASP	-1	-0.758	-0.853	33.585	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	149	PHE	0	-0.087	-0.054	29.638	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	150	HIS	0	-0.010	-0.014	24.858	0.005	0.005	0.000	0.000	0.000	0.000
114	A	151	ILE	0	0.008	0.003	27.153	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	152	CYS	0	-0.044	-0.015	22.717	0.002	0.002	0.000	0.000	0.000	0.000
116	A	153	VAL	0	0.017	0.002	22.389	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	154	VAL	0	0.014	-0.007	16.387	0.010	0.010	0.000	0.000	0.000	0.000
118	A	155	ARG	1	0.841	0.893	17.380	0.199	0.199	0.000	0.000	0.000	0.000
119	A	156	GLU	-1	-0.768	-0.850	11.882	-0.662	-0.662	0.000	0.000	0.000	0.000
120	A	157	ASP	-1	-0.849	-0.909	12.605	-0.343	-0.343	0.000	0.000	0.000	0.000
121	A	158	GLN	0	-0.067	-0.041	12.586	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	159	ILE	0	-0.007	0.015	10.695	0.051	0.051	0.000	0.000	0.000	0.000
123	A	160	VAL	0	-0.019	-0.009	7.805	-0.154	-0.154	0.000	0.000	0.000	0.000
124	A	161	GLN	0	0.047	0.026	2.546	-3.008	-1.627	1.516	-1.380	-1.517	-0.015
125	A	162	THR	0	-0.043	-0.059	5.426	0.205	0.205	0.000	0.000	0.000	0.000
126	A	163	VAL	0	0.033	-0.005	8.122	-0.118	-0.118	0.000	0.000	0.000	0.000
127	A	164	ARG	1	0.789	0.895	8.934	-0.338	-0.338	0.000	0.000	0.000	0.000
128	A	165	GLU	-1	-0.744	-0.851	5.457	-0.213	-0.213	0.000	0.000	0.000	0.000
129	A	166	GLY	0	0.068	0.031	9.272	-0.050	-0.050	0.000	0.000	0.000	0.000
130	A	167	VAL	0	-0.007	-0.016	12.276	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	168	GLU	-1	-0.829	-0.916	12.386	0.112	0.112	0.000	0.000	0.000	0.000
132	A	169	ALA	0	-0.016	0.000	13.021	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	170	VAL	0	0.017	0.009	14.761	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	171	ALA	0	0.014	0.017	17.006	0.007	0.007	0.000	0.000	0.000	0.000
135	A	172	ALA	0	-0.055	-0.031	18.800	0.003	0.003	0.000	0.000	0.000	0.000
136	A	173	SER	0	0.039	-0.018	20.775	0.002	0.002	0.000	0.000	0.000	0.000
137	A	174	VAL	0	-0.021	0.000	20.953	0.003	0.003	0.000	0.000	0.000	0.000
138	A	175	ARG	1	0.844	0.929	17.888	-0.046	-0.046	0.000	0.000	0.000	0.000
139	A	176	GLU	-1	-0.824	-0.874	24.227	-0.029	-0.029	0.000	0.000	0.000	0.000
140	A	177	GLY	0	-0.013	0.005	26.449	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	178	ARG	1	0.800	0.896	24.722	0.021	0.021	0.000	0.000	0.000	0.000
142	A	179	PRO	0	-0.047	-0.016	25.853	0.007	0.007	0.000	0.000	0.000	0.000
143	A	180	LEU	0	0.011	-0.007	20.294	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	181	THR	0	-0.061	-0.057	23.470	0.011	0.011	0.000	0.000	0.000	0.000
145	A	182	TRP	0	-0.029	-0.005	16.253	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	183	LEU	0	0.000	0.004	20.688	0.007	0.007	0.000	0.000	0.000	0.000
147	A	184	SER	0	-0.001	-0.034	18.262	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	185	GLY	0	0.040	0.032	18.919	0.006	0.006	0.000	0.000	0.000	0.000
149	A	186	GLY	0	-0.019	0.000	17.614	0.015	0.015	0.000	0.000	0.000	0.000
150	A	187	SER	0	-0.037	-0.025	14.643	-0.017	-0.017	0.000	0.000	0.000	0.000
151	A	199	GLY	0	0.035	0.006	34.599	0.000	0.000	0.000	0.000	0.000	0.000
152	A	200	VAL	0	-0.091	-0.050	35.179	0.002	0.002	0.000	0.000	0.000	0.000
153	A	201	HIS	0	-0.017	-0.010	31.439	0.005	0.005	0.000	0.000	0.000	0.000
154	A	202	GLY	0	0.017	0.023	30.521	0.002	0.002	0.000	0.000	0.000	0.000
155	A	203	PRO	0	-0.032	-0.010	29.446	0.001	0.001	0.000	0.000	0.000	0.000
156	A	204	ARG	1	0.820	0.885	30.190	0.016	0.016	0.000	0.000	0.000	0.000
157	A	205	ARG	1	0.908	0.978	30.260	0.044	0.044	0.000	0.000	0.000	0.000
158	A	206	LEU	0	0.060	0.026	23.064	0.001	0.001	0.000	0.000	0.000	0.000
159	A	207	GLN	0	-0.062	-0.032	24.834	0.006	0.006	0.000	0.000	0.000	0.000
160	A	208	VAL	0	0.029	0.024	19.191	0.000	0.000	0.000	0.000	0.000	0.000
161	A	209	ILE	0	-0.036	-0.023	22.407	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	210	VAL	0	0.064	0.040	16.079	0.003	0.003	0.000	0.000	0.000	0.000
163	A	211	VAL	0	-0.031	-0.013	18.967	0.009	0.009	0.000	0.000	0.000	0.000
164	A	212	GLY	0	-0.024	-0.024	15.619	-0.014	-0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:38:PRO)