FMO DATABASE

FMODB ID: 4N41N

Calculation Name: 2G40-A-Xray311

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	167
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1565473.132745
FMO2-HF: Nuclear repulsion	1504286.12448
FMO2-HF: Total energy	-61187.008264
FMO2-MP2: Total energy	-61368.147867

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:37:ACE )

Summations of interaction energy for fragment #1(A:37:ACE )

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.
-1.465	-0.86	0.002	-0.283	-0.323	0

Interaction energy analysis for fragmet #1(A:37:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / 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

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].
3	A	39	LEU	0	0.025	0.027	3.845	0.085	0.690	0.002	-0.283	-0.323
4	A	40	SER	0	-0.037	-0.029	6.555	0.392	0.392	0.000	0.000	0.000
5	A	41	ARG	1	0.862	0.904	9.206	0.503	0.503	0.000	0.000	0.000
6	A	42	ALA	0	0.021	0.015	12.477	0.042	0.042	0.000	0.000	0.000
7	A	43	GLU	-1	-0.842	-0.916	8.634	-1.084	-1.084	0.000	0.000	0.000
8	A	44	ILE	0	-0.037	-0.008	9.279	0.059	0.059	0.000	0.000	0.000
9	A	45	LEU	0	0.000	-0.006	12.381	0.079	0.079	0.000	0.000	0.000
10	A	46	HIS	0	0.035	0.014	15.146	0.039	0.039	0.000	0.000	0.000
11	A	47	GLN	0	0.046	0.054	10.747	-0.031	-0.031	0.000	0.000	0.000
12	A	48	PHE	0	0.001	-0.023	15.050	0.050	0.050	0.000	0.000	0.000
13	A	49	GLU	-1	-0.937	-0.962	17.277	-0.190	-0.190	0.000	0.000	0.000
14	A	50	ASP	-1	-0.906	-0.957	17.479	-0.277	-0.277	0.000	0.000	0.000
15	A	51	ARG	1	0.828	0.945	15.486	0.340	0.340	0.000	0.000	0.000
16	A	52	ILE	0	-0.051	-0.028	19.748	0.032	0.032	0.000	0.000	0.000
17	A	53	LEU	0	-0.017	-0.014	22.697	0.025	0.025	0.000	0.000	0.000
18	A	54	ASP	-1	-0.878	-0.935	21.084	-0.184	-0.184	0.000	0.000	0.000
19	A	55	TYR	0	-0.119	-0.052	23.998	0.015	0.015	0.000	0.000	0.000
20	A	56	GLY	0	-0.026	-0.005	25.624	0.013	0.013	0.000	0.000	0.000
21	A	57	ALA	0	-0.088	-0.027	26.473	0.010	0.010	0.000	0.000	0.000
22	A	58	ALA	0	-0.017	-0.017	27.837	-0.003	-0.003	0.000	0.000	0.000
23	A	59	TYR	0	0.074	0.017	20.812	-0.009	-0.009	0.000	0.000	0.000
24	A	60	THR	0	-0.054	-0.023	26.414	0.010	0.010	0.000	0.000	0.000
25	A	61	HIS	0	-0.051	-0.028	20.654	-0.013	-0.013	0.000	0.000	0.000
26	A	62	VAL	0	-0.052	-0.012	25.152	0.011	0.011	0.000	0.000	0.000
27	A	63	SER	0	0.063	0.015	26.618	-0.006	-0.006	0.000	0.000	0.000
28	A	64	ALA	0	0.044	-0.011	28.492	0.004	0.004	0.000	0.000	0.000
29	A	65	ALA	0	-0.039	-0.021	30.155	0.006	0.006	0.000	0.000	0.000
30	A	66	GLU	-1	-0.848	-0.918	30.161	-0.109	-0.109	0.000	0.000	0.000
31	A	67	LEU	0	0.000	0.017	29.719	0.002	0.002	0.000	0.000	0.000
32	A	68	PRO	0	0.015	0.006	32.271	0.001	0.001	0.000	0.000	0.000
33	A	69	GLY	0	0.009	0.009	35.892	0.003	0.003	0.000	0.000	0.000
34	A	70	ALA	0	0.017	0.015	31.694	0.002	0.002	0.000	0.000	0.000
35	A	71	ILE	0	0.009	0.002	32.902	0.000	0.000	0.000	0.000	0.000
36	A	72	ALA	0	-0.047	-0.024	34.930	0.003	0.003	0.000	0.000	0.000
37	A	73	LYS	1	0.932	0.959	34.921	0.093	0.093	0.000	0.000	0.000
38	A	74	ALA	0	-0.027	-0.015	33.763	0.002	0.002	0.000	0.000	0.000
39	A	75	LEU	0	-0.030	-0.014	35.785	0.002	0.002	0.000	0.000	0.000
40	A	76	GLY	0	-0.005	0.018	38.971	0.003	0.003	0.000	0.000	0.000
41	A	77	ASN	0	-0.048	-0.048	41.280	0.001	0.001	0.000	0.000	0.000
42	A	78	ALA	0	-0.027	0.012	42.320	0.003	0.003	0.000	0.000	0.000
43	A	79	ARG	1	0.963	0.992	41.918	0.057	0.057	0.000	0.000	0.000
44	A	80	ARG	1	0.970	1.008	43.587	0.048	0.048	0.000	0.000	0.000
45	A	81	VAL	0	0.023	0.013	38.187	-0.002	-0.002	0.000	0.000	0.000
46	A	82	ILE	0	0.008	-0.008	39.225	0.002	0.002	0.000	0.000	0.000
47	A	83	VAL	0	-0.029	-0.016	37.868	-0.005	-0.005	0.000	0.000	0.000
48	A	84	PRO	0	0.026	0.016	34.897	0.005	0.005	0.000	0.000	0.000
49	A	85	ALA	0	0.024	0.006	37.791	-0.001	-0.001	0.000	0.000	0.000
50	A	86	GLY	0	-0.037	-0.024	35.367	0.001	0.001	0.000	0.000	0.000
51	A	87	ILE	0	-0.036	-0.004	33.107	-0.005	-0.005	0.000	0.000	0.000
52	A	88	PRO	0	0.001	0.004	32.704	0.006	0.006	0.000	0.000	0.000
53	A	89	ALA	0	0.038	0.008	35.927	-0.001	-0.001	0.000	0.000	0.000
54	A	90	PRO	0	-0.017	-0.020	35.929	0.000	0.000	0.000	0.000	0.000
55	A	91	TRP	0	0.050	0.020	29.724	-0.002	-0.002	0.000	0.000	0.000
56	A	92	LEU	0	-0.030	-0.010	35.975	-0.001	-0.001	0.000	0.000	0.000
57	A	93	THR	0	0.020	-0.017	39.349	0.002	0.002	0.000	0.000	0.000
58	A	94	VAL	0	0.037	0.005	41.939	0.001	0.001	0.000	0.000	0.000
59	A	95	GLY	0	-0.025	-0.021	45.073	-0.001	-0.001	0.000	0.000	0.000
60	A	96	MET	0	-0.066	0.005	38.011	0.000	0.000	0.000	0.000	0.000
61	A	97	ASP	-1	-0.904	-0.941	43.952	-0.047	-0.047	0.000	0.000	0.000
62	A	98	VAL	0	-0.042	-0.032	42.353	-0.002	-0.002	0.000	0.000	0.000
63	A	99	LEU	0	-0.039	-0.012	43.314	0.004	0.004	0.000	0.000	0.000
64	A	100	ARG	1	0.933	0.957	40.012	0.056	0.056	0.000	0.000	0.000
65	A	101	ASP	-1	-0.718	-0.823	41.407	-0.053	-0.053	0.000	0.000	0.000
66	A	102	GLU	-1	-0.929	-0.939	41.879	-0.053	-0.053	0.000	0.000	0.000
67	A	103	PRO	0	-0.026	-0.037	45.943	0.001	0.001	0.000	0.000	0.000
68	A	104	PRO	0	-0.024	-0.011	44.592	-0.001	-0.001	0.000	0.000	0.000
69	A	105	LEU	0	0.015	0.012	42.832	0.002	0.002	0.000	0.000	0.000
70	A	106	SER	0	-0.021	-0.024	45.461	-0.001	-0.001	0.000	0.000	0.000
71	A	107	HIS	0	0.049	0.002	44.418	-0.003	-0.003	0.000	0.000	0.000
72	A	108	ALA	0	0.042	0.025	45.772	-0.002	-0.002	0.000	0.000	0.000
73	A	109	GLU	-1	-0.913	-0.956	47.141	-0.042	-0.042	0.000	0.000	0.000
74	A	110	LEU	0	-0.042	-0.029	41.122	-0.002	-0.002	0.000	0.000	0.000
75	A	111	ASP	-1	-0.951	-0.979	42.875	-0.053	-0.053	0.000	0.000	0.000
76	A	112	ARG	1	0.884	0.952	44.591	0.042	0.042	0.000	0.000	0.000
77	A	113	ALA	0	-0.055	-0.017	42.413	0.000	0.000	0.000	0.000	0.000
78	A	114	ASP	-1	-0.839	-0.925	42.116	-0.057	-0.057	0.000	0.000	0.000
79	A	115	ALA	0	-0.054	-0.036	37.233	-0.004	-0.004	0.000	0.000	0.000
80	A	116	VAL	0	-0.041	0.007	34.630	0.004	0.004	0.000	0.000	0.000
81	A	117	LEU	0	0.001	0.007	32.923	-0.005	-0.005	0.000	0.000	0.000
82	A	118	THR	0	-0.053	-0.034	29.742	0.004	0.004	0.000	0.000	0.000
83	A	119	GLY	0	0.050	0.050	28.616	-0.006	-0.006	0.000	0.000	0.000
84	A	120	CYS	0	-0.040	-0.011	24.071	-0.003	-0.003	0.000	0.000	0.000
85	A	121	ALA	0	-0.023	-0.004	23.888	0.003	0.003	0.000	0.000	0.000
86	A	122	VAL	0	-0.018	-0.005	17.839	-0.005	-0.005	0.000	0.000	0.000
87	A	123	ALA	0	0.007	0.006	18.968	0.020	0.020	0.000	0.000	0.000
88	A	124	ILE	0	-0.026	-0.006	14.124	-0.027	-0.027	0.000	0.000	0.000
89	A	125	SER	0	0.015	-0.035	12.218	0.016	0.016	0.000	0.000	0.000
90	A	126	GLU	-1	-0.863	-0.917	11.727	-0.464	-0.464	0.000	0.000	0.000
91	A	127	THR	0	-0.052	-0.053	13.668	0.041	0.041	0.000	0.000	0.000
92	A	128	GLY	0	0.074	0.039	17.157	0.040	0.040	0.000	0.000	0.000
93	A	129	THR	0	-0.062	-0.035	18.654	0.030	0.030	0.000	0.000	0.000
94	A	130	ILE	0	0.022	0.005	20.099	-0.020	-0.020	0.000	0.000	0.000
95	A	131	ILE	0	-0.008	-0.004	20.039	0.019	0.019	0.000	0.000	0.000
96	A	132	LEU	0	-0.002	0.002	23.696	0.000	0.000	0.000	0.000	0.000
97	A	133	ASP	-1	-0.740	-0.876	26.485	-0.105	-0.105	0.000	0.000	0.000
98	A	134	HIS	0	-0.077	-0.009	28.320	0.007	0.007	0.000	0.000	0.000
99	A	135	ARG	1	0.866	0.925	27.702	0.097	0.097	0.000	0.000	0.000
100	A	136	ALA	0	0.045	0.010	32.214	0.000	0.000	0.000	0.000	0.000
101	A	137	ASP	-1	-0.867	-0.922	29.734	-0.104	-0.104	0.000	0.000	0.000
102	A	138	GLN	0	-0.015	-0.012	28.334	-0.007	-0.007	0.000	0.000	0.000
103	A	139	GLY	0	0.019	0.019	32.537	0.002	0.002	0.000	0.000	0.000
104	A	140	ARG	1	0.780	0.840	34.438	0.050	0.050	0.000	0.000	0.000
105	A	141	ARG	1	1.012	0.984	32.964	0.064	0.064	0.000	0.000	0.000
106	A	142	ALA	0	0.003	0.005	35.467	-0.002	-0.002	0.000	0.000	0.000
107	A	143	LEU	0	0.015	0.016	36.517	0.000	0.000	0.000	0.000	0.000
108	A	144	SER	0	0.040	0.019	32.193	0.001	0.001	0.000	0.000	0.000
109	A	145	LEU	0	-0.046	-0.016	34.078	-0.003	-0.003	0.000	0.000	0.000
110	A	146	ILE	0	-0.012	-0.012	36.184	0.001	0.001	0.000	0.000	0.000
111	A	147	PRO	0	0.076	0.065	37.804	0.002	0.002	0.000	0.000	0.000
112	A	148	ASH	0	0.022	0.030	37.645	-0.004	-0.004	0.000	0.000	0.000
113	A	149	PHE	0	-0.107	-0.075	33.507	-0.002	-0.002	0.000	0.000	0.000
114	A	150	HIS	0	-0.019	-0.013	29.530	0.003	0.003	0.000	0.000	0.000
115	A	151	ILE	0	0.027	0.011	31.656	-0.005	-0.005	0.000	0.000	0.000
116	A	152	CYS	0	-0.039	-0.009	27.168	0.000	0.000	0.000	0.000	0.000
117	A	153	VAL	0	-0.010	-0.019	27.555	-0.008	-0.008	0.000	0.000	0.000
118	A	154	VAL	0	-0.004	-0.018	21.192	0.002	0.002	0.000	0.000	0.000
119	A	155	ARG	1	0.891	0.934	23.015	0.159	0.159	0.000	0.000	0.000
120	A	156	GLU	-1	-0.781	-0.898	17.068	-0.349	-0.349	0.000	0.000	0.000
121	A	157	ASP	-1	-0.859	-0.936	18.179	-0.231	-0.231	0.000	0.000	0.000
122	A	158	GLN	0	-0.091	-0.044	18.566	-0.001	-0.001	0.000	0.000	0.000
123	A	159	ILE	0	-0.017	0.010	15.048	-0.005	-0.005	0.000	0.000	0.000
124	A	160	VAL	0	-0.006	0.002	12.840	-0.041	-0.041	0.000	0.000	0.000
125	A	161	GLN	0	0.095	0.054	6.041	-0.212	-0.212	0.000	0.000	0.000
126	A	162	THR	0	-0.037	-0.059	8.214	0.148	0.148	0.000	0.000	0.000
127	A	163	VAL	0	0.050	-0.005	11.317	0.080	0.080	0.000	0.000	0.000
128	A	164	ARG	1	0.781	0.885	11.461	0.188	0.188	0.000	0.000	0.000
129	A	165	GLU	-1	-0.782	-0.880	9.675	-0.756	-0.756	0.000	0.000	0.000
130	A	166	GLY	0	0.060	0.030	13.423	0.040	0.040	0.000	0.000	0.000
131	A	167	VAL	0	-0.021	-0.024	16.543	0.038	0.038	0.000	0.000	0.000
132	A	168	GLU	-1	-0.907	-0.940	15.636	-0.075	-0.075	0.000	0.000	0.000
133	A	169	ALA	0	-0.009	0.007	17.554	0.021	0.021	0.000	0.000	0.000
134	A	170	VAL	0	0.004	0.005	19.185	0.019	0.019	0.000	0.000	0.000
135	A	171	ALA	0	0.026	0.015	20.802	0.019	0.019	0.000	0.000	0.000
136	A	172	ALA	0	-0.035	-0.031	22.660	0.013	0.013	0.000	0.000	0.000
137	A	173	SER	0	0.018	-0.005	25.357	0.009	0.009	0.000	0.000	0.000
138	A	174	VAL	0	-0.002	0.018	24.521	0.007	0.007	0.000	0.000	0.000
139	A	175	ARG	1	0.916	0.953	22.994	0.067	0.067	0.000	0.000	0.000
140	A	176	GLU	-1	-0.868	-0.922	28.578	-0.063	-0.063	0.000	0.000	0.000
141	A	177	GLY	0	-0.027	0.003	30.584	0.003	0.003	0.000	0.000	0.000
142	A	178	ARG	1	0.798	0.904	29.546	0.070	0.070	0.000	0.000	0.000
143	A	179	PRO	0	-0.039	-0.014	29.857	-0.002	-0.002	0.000	0.000	0.000
144	A	180	LEU	0	0.029	-0.004	24.138	-0.005	-0.005	0.000	0.000	0.000
145	A	181	THR	0	-0.057	-0.064	27.632	0.009	0.009	0.000	0.000	0.000
146	A	182	TRP	0	-0.016	-0.001	19.234	-0.013	-0.013	0.000	0.000	0.000
147	A	183	LEU	0	-0.015	-0.008	24.820	0.010	0.010	0.000	0.000	0.000
148	A	184	SER	0	0.011	0.018	21.854	-0.024	-0.024	0.000	0.000	0.000
149	A	185	GLY	0	0.042	0.038	22.241	0.016	0.016	0.000	0.000	0.000
150	A	186	GLY	0	-0.051	-0.019	20.567	0.017	0.017	0.000	0.000	0.000
151	A	187	SER	0	-0.016	-0.023	16.413	-0.011	-0.011	0.000	0.000	0.000
152	A	188	NME	0	0.012	0.018	17.999	-0.011	-0.011	0.000	0.000	0.000
153	A	198	ACE	0	0.167	0.039	39.477	0.000	0.000	0.000	0.000	0.000
154	A	199	GLY	0	-0.123	-0.052	38.508	0.001	0.001	0.000	0.000	0.000
155	A	200	VAL	0	-0.043	-0.020	39.144	0.000	0.000	0.000	0.000	0.000
156	A	201	HIS	0	0.004	-0.008	34.611	0.000	0.000	0.000	0.000	0.000
157	A	202	GLY	0	0.034	0.036	34.406	-0.004	-0.004	0.000	0.000	0.000
158	A	203	PRO	0	-0.059	-0.018	33.373	0.003	0.003	0.000	0.000	0.000
159	A	204	ARG	1	0.884	0.930	33.727	0.060	0.060	0.000	0.000	0.000
160	A	205	ARG	1	0.934	0.983	33.662	0.077	0.077	0.000	0.000	0.000
161	A	206	LEU	0	0.076	0.042	26.649	0.003	0.003	0.000	0.000	0.000
162	A	207	GLN	0	-0.065	-0.023	29.057	0.005	0.005	0.000	0.000	0.000
163	A	208	VAL	0	0.035	0.019	23.545	0.004	0.004	0.000	0.000	0.000
164	A	209	ILE	0	-0.036	-0.027	27.001	0.002	0.002	0.000	0.000	0.000
165	A	210	VAL	0	0.043	0.027	20.924	0.001	0.001	0.000	0.000	0.000
166	A	211	VAL	0	-0.048	-0.021	24.209	0.014	0.014	0.000	0.000	0.000
167	A	212	GLY	-1	-0.857	-0.908	22.647	-0.214	-0.214	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:ACE )