FMO DATABASE

FMODB ID: 9Y632

Calculation Name: 2I5H-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I5H

Chain ID: A

ChEMBL ID:

UniProt ID: O28741

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	182
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2031618.680367
FMO2-HF: Nuclear repulsion	1957213.413711
FMO2-HF: Total energy	-74405.266656
FMO2-MP2: Total energy	-74625.035855

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:15:ACE )

Summations of interaction energy for fragment #1(A:15: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.
2.538	3.521	-0.002	-0.352	-0.629	0

Interaction energy analysis for fragmet #1(A:15:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.017

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	17	ASP	-1	-0.886	-0.935	3.855	0.488	1.272	-0.005	-0.318	-0.461
4	A	18	TYR	0	-0.008	-0.013	6.881	0.413	0.413	0.000	0.000	0.000
5	A	19	ALA	0	-0.014	0.002	8.640	-0.300	-0.300	0.000	0.000	0.000
6	A	20	TYR	0	0.025	0.014	10.661	0.144	0.144	0.000	0.000	0.000
7	A	21	VAL	0	-0.041	-0.017	14.179	-0.006	-0.006	0.000	0.000	0.000
8	A	22	LEU	0	-0.011	-0.004	14.644	0.011	0.011	0.000	0.000	0.000
9	A	23	ASP	-1	-0.800	-0.900	17.899	-0.093	-0.093	0.000	0.000	0.000
10	A	24	PHE	0	0.016	0.006	18.894	-0.006	-0.006	0.000	0.000	0.000
11	A	25	MET	0	0.001	0.011	19.718	0.015	0.015	0.000	0.000	0.000
12	A	26	PRO	0	0.014	0.009	22.969	0.008	0.008	0.000	0.000	0.000
13	A	27	TYR	0	0.004	-0.014	25.153	0.007	0.007	0.000	0.000	0.000
14	A	28	GLY	0	-0.024	-0.006	22.386	0.008	0.008	0.000	0.000	0.000
15	A	29	HIS	0	-0.004	-0.030	19.026	-0.002	-0.002	0.000	0.000	0.000
16	A	30	PRO	0	0.028	0.010	24.212	0.007	0.007	0.000	0.000	0.000
17	A	31	ASP	-1	-0.894	-0.936	27.027	-0.022	-0.022	0.000	0.000	0.000
18	A	32	ASP	-1	-0.876	-0.915	25.051	0.003	0.003	0.000	0.000	0.000
19	A	33	LYS	1	0.987	0.978	27.248	-0.006	-0.006	0.000	0.000	0.000
20	A	34	ARG	1	0.776	0.883	23.126	-0.004	-0.004	0.000	0.000	0.000
21	A	35	PRO	0	0.049	0.020	29.640	-0.005	-0.005	0.000	0.000	0.000
22	A	36	ILE	0	0.109	0.035	30.149	0.001	0.001	0.000	0.000	0.000
23	A	37	HIS	0	0.021	0.022	29.569	-0.004	-0.004	0.000	0.000	0.000
24	A	38	ARG	1	0.899	0.947	25.612	-0.021	-0.021	0.000	0.000	0.000
25	A	39	ARG	1	0.835	0.937	25.186	0.019	0.019	0.000	0.000	0.000
26	A	40	GLU	-1	-0.884	-0.934	20.047	0.005	0.005	0.000	0.000	0.000
27	A	41	PRO	0	-0.007	0.011	21.636	-0.003	-0.003	0.000	0.000	0.000
28	A	42	LEU	0	-0.042	-0.028	17.558	0.002	0.002	0.000	0.000	0.000
29	A	43	ALA	0	0.038	0.026	16.093	-0.003	-0.003	0.000	0.000	0.000
30	A	44	GLN	0	-0.007	0.013	14.632	-0.012	-0.012	0.000	0.000	0.000
31	A	45	VAL	0	-0.003	-0.010	10.291	-0.005	-0.005	0.000	0.000	0.000
32	A	46	VAL	0	0.016	0.006	10.784	0.002	0.002	0.000	0.000	0.000
33	A	47	GLY	0	-0.038	-0.024	7.400	0.001	0.001	0.000	0.000	0.000
34	A	48	GLU	-1	-0.793	-0.914	8.405	-0.621	-0.621	0.000	0.000	0.000
35	A	49	ARG	1	0.881	0.959	4.977	1.714	1.714	0.000	0.000	0.000
36	A	50	ASN	0	0.000	-0.005	3.521	0.558	0.757	0.003	-0.034	-0.168
37	A	51	PHE	0	0.022	0.007	7.155	0.296	0.296	0.000	0.000	0.000
38	A	52	THR	0	-0.073	-0.028	5.321	0.459	0.459	0.000	0.000	0.000
39	A	53	LEU	0	0.016	0.023	7.751	-0.035	-0.035	0.000	0.000	0.000
40	A	54	LEU	0	-0.022	-0.018	5.901	0.131	0.131	0.000	0.000	0.000
41	A	55	GLU	-1	-0.745	-0.848	10.285	-0.066	-0.066	0.000	0.000	0.000
42	A	56	VAL	0	-0.027	-0.027	11.061	0.042	0.042	0.000	0.000	0.000
43	A	57	SER	0	0.064	0.035	13.709	-0.001	-0.001	0.000	0.000	0.000
44	A	58	ILE	0	-0.013	0.001	16.137	-0.019	-0.019	0.000	0.000	0.000
45	A	59	ARG	1	0.917	0.959	18.524	0.070	0.070	0.000	0.000	0.000
46	A	60	LYS	1	0.985	0.968	20.826	0.015	0.015	0.000	0.000	0.000
47	A	61	GLY	0	0.023	0.012	24.597	-0.002	-0.002	0.000	0.000	0.000
48	A	62	LYS	1	0.902	0.980	21.098	0.088	0.088	0.000	0.000	0.000
49	A	63	GLN	0	-0.016	-0.019	23.781	0.004	0.004	0.000	0.000	0.000
50	A	64	PRO	0	-0.024	-0.014	19.208	-0.003	-0.003	0.000	0.000	0.000
51	A	65	LEU	0	0.019	0.023	21.380	0.014	0.014	0.000	0.000	0.000
52	A	66	VAL	0	0.035	0.016	20.292	-0.025	-0.025	0.000	0.000	0.000
53	A	67	MET	0	-0.027	-0.023	18.926	-0.002	-0.002	0.000	0.000	0.000
54	A	68	ASP	-1	-0.837	-0.898	18.556	-0.212	-0.212	0.000	0.000	0.000
55	A	69	ARG	1	0.811	0.907	12.438	0.474	0.474	0.000	0.000	0.000
56	A	70	VAL	0	-0.027	-0.026	12.336	0.050	0.050	0.000	0.000	0.000
57	A	71	TYR	0	0.030	0.020	10.457	-0.086	-0.086	0.000	0.000	0.000
58	A	72	ILE	0	-0.056	-0.038	6.337	0.103	0.103	0.000	0.000	0.000
59	A	73	GLY	0	0.081	0.029	7.636	0.064	0.064	0.000	0.000	0.000
60	A	74	LYS	1	0.886	0.927	6.828	-0.698	-0.698	0.000	0.000	0.000
61	A	75	GLY	0	0.045	0.043	10.506	0.023	0.023	0.000	0.000	0.000
62	A	76	GLU	-1	-0.923	-0.959	13.699	-0.051	-0.051	0.000	0.000	0.000
63	A	77	ARG	1	0.797	0.901	9.428	-0.004	-0.004	0.000	0.000	0.000
64	A	78	ASP	-1	-0.833	-0.911	15.684	-0.113	-0.113	0.000	0.000	0.000
65	A	79	VAL	0	-0.031	-0.026	16.941	0.015	0.015	0.000	0.000	0.000
66	A	80	VAL	0	0.039	0.020	12.086	0.024	0.024	0.000	0.000	0.000
67	A	81	TYR	0	-0.047	-0.025	15.323	0.028	0.028	0.000	0.000	0.000
68	A	82	LYS	1	0.896	0.929	13.463	-0.055	-0.055	0.000	0.000	0.000
69	A	83	ILE	0	0.037	0.032	7.060	-0.020	-0.020	0.000	0.000	0.000
70	A	84	LYS	1	0.805	0.896	11.082	0.036	0.036	0.000	0.000	0.000
71	A	85	ARG	1	0.906	0.949	11.149	0.042	0.042	0.000	0.000	0.000
72	A	86	ARG	1	0.982	1.000	6.652	-0.178	-0.178	0.000	0.000	0.000
73	A	87	LEU	0	-0.062	-0.026	9.985	0.037	0.037	0.000	0.000	0.000
74	A	88	ARG	1	0.865	0.912	12.391	-0.026	-0.026	0.000	0.000	0.000
75	A	89	TYR	0	0.078	0.007	15.043	-0.005	-0.005	0.000	0.000	0.000
76	A	90	GLU	-1	-0.989	-1.009	17.119	-0.021	-0.021	0.000	0.000	0.000
77	A	91	ASP	-1	-0.773	-0.853	16.487	-0.012	-0.012	0.000	0.000	0.000
78	A	92	LEU	0	-0.056	-0.012	15.048	-0.006	-0.006	0.000	0.000	0.000
79	A	93	THR	0	0.020	-0.018	18.570	0.012	0.012	0.000	0.000	0.000
80	A	94	PRO	0	0.021	-0.011	21.725	-0.011	-0.011	0.000	0.000	0.000
81	A	95	ALA	0	0.055	0.034	23.458	-0.005	-0.005	0.000	0.000	0.000
82	A	96	ALA	0	0.054	0.031	18.199	-0.013	-0.013	0.000	0.000	0.000
83	A	97	LYS	1	0.835	0.926	19.693	0.065	0.065	0.000	0.000	0.000
84	A	98	THR	0	-0.039	-0.020	21.133	-0.004	-0.004	0.000	0.000	0.000
85	A	99	GLU	-1	-0.870	-0.942	20.552	-0.162	-0.162	0.000	0.000	0.000
86	A	100	LEU	0	-0.052	-0.010	15.087	-0.019	-0.019	0.000	0.000	0.000
87	A	101	PRO	0	-0.042	-0.034	18.390	-0.029	-0.029	0.000	0.000	0.000
88	A	102	TYR	0	0.055	0.032	20.533	-0.006	-0.006	0.000	0.000	0.000
89	A	103	VAL	0	0.042	0.014	15.802	-0.014	-0.014	0.000	0.000	0.000
90	A	104	ILE	0	-0.039	-0.020	14.750	-0.033	-0.033	0.000	0.000	0.000
91	A	105	GLU	-1	-0.947	-0.986	16.770	-0.190	-0.190	0.000	0.000	0.000
92	A	106	HIS	0	0.005	0.000	17.934	0.014	0.014	0.000	0.000	0.000
93	A	107	ILE	0	-0.008	-0.007	12.587	-0.005	-0.005	0.000	0.000	0.000
94	A	108	ILE	0	-0.044	-0.014	15.737	-0.002	-0.002	0.000	0.000	0.000
95	A	109	LYS	1	0.905	0.955	17.314	0.199	0.199	0.000	0.000	0.000
96	A	110	GLN	0	-0.039	0.008	16.964	0.034	0.034	0.000	0.000	0.000
97	A	111	ASP	-1	-0.891	-0.967	14.778	-0.402	-0.402	0.000	0.000	0.000
98	A	112	GLU	-1	-0.791	-0.899	17.657	-0.161	-0.161	0.000	0.000	0.000
99	A	113	LYS	1	0.956	0.977	19.546	0.155	0.155	0.000	0.000	0.000
100	A	114	LYS	1	0.937	0.969	13.794	0.314	0.314	0.000	0.000	0.000
101	A	115	TYR	0	0.030	0.010	12.945	0.019	0.019	0.000	0.000	0.000
102	A	116	VAL	0	-0.057	-0.016	18.707	0.024	0.024	0.000	0.000	0.000
103	A	117	ASP	-1	-0.855	-0.914	19.378	-0.127	-0.127	0.000	0.000	0.000
104	A	118	PHE	0	-0.021	0.000	18.497	0.010	0.010	0.000	0.000	0.000
105	A	119	PHE	0	-0.007	-0.005	20.389	0.019	0.019	0.000	0.000	0.000
106	A	120	ASN	0	-0.036	-0.016	23.980	0.010	0.010	0.000	0.000	0.000
107	A	121	LYS	1	0.852	0.889	21.550	0.124	0.124	0.000	0.000	0.000
108	A	122	ALA	0	0.001	0.000	23.397	0.011	0.011	0.000	0.000	0.000
109	A	123	ASP	-1	-0.738	-0.860	22.334	-0.092	-0.092	0.000	0.000	0.000
110	A	124	SER	0	-0.079	-0.040	22.220	0.012	0.012	0.000	0.000	0.000
111	A	125	ILE	0	0.020	0.001	24.353	-0.004	-0.004	0.000	0.000	0.000
112	A	126	THR	0	-0.021	-0.001	23.364	0.001	0.001	0.000	0.000	0.000
113	A	127	THR	0	-0.021	-0.025	25.703	0.006	0.006	0.000	0.000	0.000
114	A	128	ARG	1	0.877	0.951	29.184	0.011	0.011	0.000	0.000	0.000
115	A	129	MET	0	0.026	0.022	25.191	-0.001	-0.001	0.000	0.000	0.000
116	A	130	HIS	0	-0.008	-0.011	25.818	0.008	0.008	0.000	0.000	0.000
117	A	131	GLN	0	0.016	0.013	19.966	0.001	0.001	0.000	0.000	0.000
118	A	132	LEU	0	0.041	0.008	22.913	-0.007	-0.007	0.000	0.000	0.000
119	A	133	GLU	-1	-0.775	-0.885	24.939	-0.050	-0.050	0.000	0.000	0.000
120	A	134	LEU	0	-0.075	-0.025	19.702	0.002	0.002	0.000	0.000	0.000
121	A	135	LEU	0	-0.028	-0.005	20.455	-0.010	-0.010	0.000	0.000	0.000
122	A	136	PRO	0	-0.001	-0.007	21.828	0.011	0.011	0.000	0.000	0.000
123	A	137	GLY	0	0.009	0.009	24.973	-0.005	-0.005	0.000	0.000	0.000
124	A	138	VAL	0	-0.020	-0.006	26.483	0.003	0.003	0.000	0.000	0.000
125	A	139	GLY	0	0.053	0.031	28.329	0.003	0.003	0.000	0.000	0.000
126	A	140	LYS	1	0.880	0.898	31.050	0.037	0.037	0.000	0.000	0.000
127	A	141	LYS	1	0.997	0.994	33.210	0.047	0.047	0.000	0.000	0.000
128	A	142	MET	0	0.020	0.021	30.325	0.000	0.000	0.000	0.000	0.000
129	A	143	MET	0	0.022	0.028	29.477	-0.002	-0.002	0.000	0.000	0.000
130	A	144	TRP	0	0.030	0.008	30.577	-0.001	-0.001	0.000	0.000	0.000
131	A	145	ALA	0	0.001	0.016	33.730	0.001	0.001	0.000	0.000	0.000
132	A	146	ILE	0	0.000	-0.003	27.621	-0.001	-0.001	0.000	0.000	0.000
133	A	147	ILE	0	-0.054	-0.033	29.962	-0.001	-0.001	0.000	0.000	0.000
134	A	148	GLU	-1	-0.938	-0.970	31.831	-0.042	-0.042	0.000	0.000	0.000
135	A	149	GLU	-1	-0.806	-0.888	33.340	-0.059	-0.059	0.000	0.000	0.000
136	A	150	ARG	1	0.833	0.931	26.748	0.077	0.077	0.000	0.000	0.000
137	A	151	LYS	1	0.886	0.950	31.760	0.044	0.044	0.000	0.000	0.000
138	A	152	LYS	1	0.864	0.929	34.537	0.053	0.053	0.000	0.000	0.000
139	A	153	ARG	1	0.930	0.957	32.455	0.076	0.076	0.000	0.000	0.000
140	A	154	PRO	0	0.029	0.036	28.550	-0.003	-0.003	0.000	0.000	0.000
141	A	155	PHE	0	-0.001	-0.028	27.202	0.001	0.001	0.000	0.000	0.000
142	A	156	GLU	-1	-0.929	-0.962	27.492	-0.104	-0.104	0.000	0.000	0.000
143	A	157	SER	0	-0.009	-0.012	25.881	-0.004	-0.004	0.000	0.000	0.000
144	A	158	PHE	0	0.024	0.001	20.435	0.007	0.007	0.000	0.000	0.000
145	A	159	GLU	-1	-0.844	-0.912	26.636	-0.090	-0.090	0.000	0.000	0.000
146	A	160	ASP	-1	-0.721	-0.856	29.655	-0.078	-0.078	0.000	0.000	0.000
147	A	161	ILE	0	-0.014	-0.012	25.689	0.007	0.007	0.000	0.000	0.000
148	A	162	ALA	0	-0.036	-0.030	29.916	0.006	0.006	0.000	0.000	0.000
149	A	163	GLN	0	-0.041	-0.004	31.600	0.009	0.009	0.000	0.000	0.000
150	A	164	ARG	1	0.689	0.842	32.185	0.081	0.081	0.000	0.000	0.000
151	A	165	VAL	0	-0.013	-0.008	30.741	0.006	0.006	0.000	0.000	0.000
152	A	166	LYS	1	0.905	0.941	33.846	0.058	0.058	0.000	0.000	0.000
153	A	167	GLY	0	-0.013	-0.009	35.872	0.001	0.001	0.000	0.000	0.000
154	A	168	ILE	0	-0.048	-0.012	28.312	0.000	0.000	0.000	0.000	0.000
155	A	169	GLN	0	-0.001	0.000	28.653	-0.004	-0.004	0.000	0.000	0.000
156	A	170	ARG	1	0.896	0.912	27.174	0.119	0.119	0.000	0.000	0.000
157	A	171	PRO	0	0.041	0.026	24.508	-0.004	-0.004	0.000	0.000	0.000
158	A	172	GLU	-1	-0.711	-0.847	22.079	-0.159	-0.159	0.000	0.000	0.000
159	A	173	LYS	1	0.979	0.997	21.767	0.107	0.107	0.000	0.000	0.000
160	A	174	LEU	0	-0.042	-0.011	23.104	-0.002	-0.002	0.000	0.000	0.000
161	A	175	ILE	0	0.016	0.015	17.604	0.000	0.000	0.000	0.000	0.000
162	A	176	VAL	0	0.019	0.009	18.404	-0.016	-0.016	0.000	0.000	0.000
163	A	177	SER	0	-0.051	-0.027	18.913	0.000	0.000	0.000	0.000	0.000
164	A	178	ARG	1	0.818	0.903	17.255	0.136	0.136	0.000	0.000	0.000
165	A	179	ILE	0	0.022	0.021	13.270	0.015	0.015	0.000	0.000	0.000
166	A	180	ILE	0	0.019	0.006	15.266	0.004	0.004	0.000	0.000	0.000
167	A	181	TYR	0	-0.041	-0.017	17.512	0.021	0.021	0.000	0.000	0.000
168	A	182	GLU	-1	-0.737	-0.849	13.619	-0.198	-0.198	0.000	0.000	0.000
169	A	183	ILE	0	-0.029	-0.004	12.332	0.032	0.032	0.000	0.000	0.000
170	A	184	LYS	1	0.866	0.936	14.362	0.145	0.145	0.000	0.000	0.000
171	A	185	ASN	0	-0.063	-0.023	17.132	0.038	0.038	0.000	0.000	0.000
172	A	186	PRO	0	0.068	0.032	13.734	0.000	0.000	0.000	0.000	0.000
173	A	187	GLN	0	0.045	0.036	15.003	0.008	0.008	0.000	0.000	0.000
174	A	188	THR	0	-0.008	0.009	16.304	0.005	0.005	0.000	0.000	0.000
175	A	189	LYS	1	0.983	0.987	17.089	-0.012	-0.012	0.000	0.000	0.000
176	A	190	TYR	0	0.000	-0.008	16.969	0.014	0.014	0.000	0.000	0.000
177	A	191	LYS	1	0.783	0.883	11.837	0.031	0.031	0.000	0.000	0.000
178	A	192	LEU	0	0.000	-0.007	13.037	-0.004	-0.004	0.000	0.000	0.000
179	A	193	PHE	0	0.007	-0.007	12.259	-0.007	-0.007	0.000	0.000	0.000
180	A	194	THR	0	-0.019	-0.022	9.289	-0.075	-0.075	0.000	0.000	0.000
181	A	195	ALA	0	-0.045	-0.011	8.489	0.041	0.041	0.000	0.000	0.000
182	A	196	NME	0	0.000	0.003	5.084	-0.207	-0.207	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:ACE )