FMO DATABASE

FMODB ID: ZYJ4N

Calculation Name: 2I46-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I46

Chain ID: A

ChEMBL ID:

UniProt ID: Q96AP0

Base Structure: X-ray

Registration Date: 2023-06-20

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	152
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1345424.24871
FMO2-HF: Nuclear repulsion	1286918.68975
FMO2-HF: Total energy	-58505.55896
FMO2-MP2: Total energy	-58676.323243

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:90:SER)

Summations of interaction energy for fragment #1(A:90:SER)

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.
-0.025	1.849	-0.019	-1.069	-0.786	0.002

Interaction energy analysis for fragmet #1(A:90:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.009

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	92	ARG	1	0.923	0.954	3.864	0.441	2.315	-0.019	-1.069	-0.786	0.002
4	A	93	LEU	0	0.037	0.032	6.871	-0.319	-0.319	0.000	0.000	0.000	0.000
5	A	94	VAL	0	-0.034	-0.026	9.414	0.225	0.225	0.000	0.000	0.000	0.000
6	A	95	LEU	0	0.032	0.027	12.782	-0.044	-0.044	0.000	0.000	0.000	0.000
7	A	96	ARG	1	0.921	0.957	15.281	0.444	0.444	0.000	0.000	0.000	0.000
8	A	97	PRO	0	0.013	0.000	19.282	0.005	0.005	0.000	0.000	0.000	0.000
9	A	98	TRP	0	-0.033	-0.041	22.299	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	99	ILE	0	0.000	0.016	25.286	0.009	0.009	0.000	0.000	0.000	0.000
11	A	100	ARG	1	0.786	0.859	28.056	0.093	0.093	0.000	0.000	0.000	0.000
12	A	101	GLU	-1	-0.874	-0.923	25.861	-0.191	-0.191	0.000	0.000	0.000	0.000
13	A	102	LEU	0	0.032	0.006	29.122	0.005	0.005	0.000	0.000	0.000	0.000
14	A	103	ILE	0	0.016	0.017	30.824	0.006	0.006	0.000	0.000	0.000	0.000
15	A	104	LEU	0	-0.018	-0.012	32.566	0.007	0.007	0.000	0.000	0.000	0.000
16	A	105	GLY	0	0.006	0.027	33.319	0.005	0.005	0.000	0.000	0.000	0.000
17	A	106	SER	0	-0.071	-0.063	34.398	0.008	0.008	0.000	0.000	0.000	0.000
18	A	107	GLU	-1	-0.888	-0.922	33.526	-0.112	-0.112	0.000	0.000	0.000	0.000
19	A	108	THR	0	0.040	0.025	34.781	0.001	0.001	0.000	0.000	0.000	0.000
20	A	109	PRO	0	-0.032	-0.021	29.637	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	110	SER	0	-0.021	-0.009	30.391	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	111	SER	0	-0.054	-0.027	25.686	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	112	PRO	0	0.023	0.010	23.857	0.005	0.005	0.000	0.000	0.000	0.000
24	A	113	ARG	1	0.807	0.905	23.254	0.185	0.185	0.000	0.000	0.000	0.000
25	A	114	ALA	0	0.028	0.008	19.602	0.006	0.006	0.000	0.000	0.000	0.000
26	A	115	GLY	0	0.017	0.014	20.883	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	116	GLN	0	-0.028	-0.018	19.722	0.008	0.008	0.000	0.000	0.000	0.000
28	A	117	LEU	0	0.022	0.025	21.573	0.007	0.007	0.000	0.000	0.000	0.000
29	A	118	LEU	0	-0.036	-0.042	23.791	0.011	0.011	0.000	0.000	0.000	0.000
30	A	119	GLU	-1	-0.931	-0.977	26.193	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	120	VAL	0	0.025	0.012	29.609	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	121	LEU	0	-0.047	-0.018	32.138	0.004	0.004	0.000	0.000	0.000	0.000
33	A	122	GLN	0	-0.011	-0.011	35.271	0.006	0.006	0.000	0.000	0.000	0.000
34	A	123	ASP	-1	-0.726	-0.847	33.936	-0.059	-0.059	0.000	0.000	0.000	0.000
35	A	124	ALA	0	-0.023	-0.004	35.860	0.002	0.002	0.000	0.000	0.000	0.000
36	A	125	GLU	-1	-0.822	-0.876	37.079	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	126	ALA	0	0.041	0.023	38.538	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	127	ALA	0	0.059	0.017	40.028	0.003	0.003	0.000	0.000	0.000	0.000
39	A	128	VAL	0	-0.005	0.000	43.309	0.000	0.000	0.000	0.000	0.000	0.000
40	A	129	ALA	0	-0.011	-0.004	46.015	0.001	0.001	0.000	0.000	0.000	0.000
41	A	130	GLY	0	-0.030	-0.029	48.681	0.001	0.001	0.000	0.000	0.000	0.000
42	A	131	PRO	0	-0.024	-0.007	51.425	0.000	0.000	0.000	0.000	0.000	0.000
43	A	132	SER	0	-0.011	-0.005	51.041	0.001	0.001	0.000	0.000	0.000	0.000
44	A	133	HIS	0	-0.008	-0.016	53.626	0.000	0.000	0.000	0.000	0.000	0.000
45	A	134	ALA	0	-0.018	0.005	48.682	0.001	0.001	0.000	0.000	0.000	0.000
46	A	135	PRO	0	-0.043	-0.041	48.192	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	136	ASP	-1	-0.830	-0.865	46.509	-0.040	-0.040	0.000	0.000	0.000	0.000
48	A	137	THR	0	-0.064	-0.050	43.273	0.000	0.000	0.000	0.000	0.000	0.000
49	A	138	SER	0	-0.086	-0.065	42.394	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	139	ASP	-1	-0.883	-0.947	43.149	-0.045	-0.045	0.000	0.000	0.000	0.000
51	A	140	VAL	0	-0.037	-0.016	40.729	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	141	GLY	0	0.015	0.018	38.381	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	142	ALA	0	0.005	0.008	33.894	0.003	0.003	0.000	0.000	0.000	0.000
54	A	143	THR	0	-0.029	-0.021	35.047	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	144	LEU	0	-0.018	-0.006	29.118	0.004	0.004	0.000	0.000	0.000	0.000
56	A	145	LEU	0	-0.020	0.002	29.056	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	146	VAL	0	0.027	0.007	24.843	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	147	SER	0	-0.017	-0.034	23.739	0.005	0.005	0.000	0.000	0.000	0.000
59	A	148	ASP	-1	-0.690	-0.838	21.866	-0.148	-0.148	0.000	0.000	0.000	0.000
60	A	149	GLY	0	-0.035	-0.011	20.115	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	150	THR	0	-0.114	-0.063	21.090	0.009	0.009	0.000	0.000	0.000	0.000
62	A	151	HIS	0	0.035	0.006	24.144	0.017	0.017	0.000	0.000	0.000	0.000
63	A	152	SER	0	-0.002	-0.012	25.943	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	153	VAL	0	0.023	0.008	28.377	0.004	0.004	0.000	0.000	0.000	0.000
65	A	154	ARG	1	0.923	0.957	30.643	0.052	0.052	0.000	0.000	0.000	0.000
66	A	155	CYS	0	-0.058	-0.026	30.049	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	156	LEU	0	0.037	0.025	32.521	0.003	0.003	0.000	0.000	0.000	0.000
68	A	157	VAL	0	-0.037	-0.022	31.342	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	158	THR	0	-0.031	-0.042	34.128	0.007	0.007	0.000	0.000	0.000	0.000
70	A	159	ARG	1	0.751	0.832	36.633	0.055	0.055	0.000	0.000	0.000	0.000
71	A	160	GLU	-1	-0.913	-0.958	37.937	-0.082	-0.082	0.000	0.000	0.000	0.000
72	A	161	ALA	0	0.029	0.019	33.090	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	162	LEU	0	-0.060	-0.008	33.466	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	163	ASP	-1	-0.789	-0.864	35.104	-0.065	-0.065	0.000	0.000	0.000	0.000
75	A	164	THR	0	-0.049	-0.023	34.268	0.002	0.002	0.000	0.000	0.000	0.000
76	A	165	SER	0	-0.093	-0.040	31.156	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	166	ASP	-1	-0.910	-0.943	28.242	-0.120	-0.120	0.000	0.000	0.000	0.000
78	A	167	TRP	0	0.010	-0.015	30.467	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	168	GLU	-1	-0.918	-0.948	29.859	-0.071	-0.071	0.000	0.000	0.000	0.000
80	A	169	GLU	-1	-1.011	-1.018	27.230	-0.077	-0.077	0.000	0.000	0.000	0.000
81	A	170	LYS	1	0.748	0.874	26.685	0.113	0.113	0.000	0.000	0.000	0.000
82	A	171	GLU	-1	-0.847	-0.911	29.632	-0.040	-0.040	0.000	0.000	0.000	0.000
83	A	172	PHE	0	-0.026	-0.018	31.672	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	173	GLY	0	0.012	0.014	32.412	0.006	0.006	0.000	0.000	0.000	0.000
85	A	174	PHE	0	-0.022	-0.028	28.069	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	175	ARG	1	0.765	0.875	28.914	0.043	0.043	0.000	0.000	0.000	0.000
87	A	176	GLY	0	-0.019	-0.001	27.982	0.000	0.000	0.000	0.000	0.000	0.000
88	A	177	THR	0	-0.038	-0.043	24.579	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	178	GLU	-1	-0.805	-0.907	24.024	-0.052	-0.052	0.000	0.000	0.000	0.000
90	A	179	GLY	0	0.006	-0.002	21.535	0.016	0.016	0.000	0.000	0.000	0.000
91	A	180	ARG	1	0.830	0.906	19.513	0.107	0.107	0.000	0.000	0.000	0.000
92	A	181	LEU	0	-0.075	-0.032	15.282	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	182	LEU	0	0.034	0.022	19.644	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	183	LEU	0	-0.060	-0.039	21.091	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	184	LEU	0	0.056	0.021	23.255	0.012	0.012	0.000	0.000	0.000	0.000
96	A	185	GLN	0	-0.030	-0.042	24.346	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	186	ASP	-1	-0.882	-0.939	27.813	-0.123	-0.123	0.000	0.000	0.000	0.000
98	A	187	CYS	0	-0.070	-0.022	30.285	0.001	0.001	0.000	0.000	0.000	0.000
99	A	188	GLY	0	0.062	0.032	32.726	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	189	VAL	0	-0.027	-0.014	33.566	0.002	0.002	0.000	0.000	0.000	0.000
101	A	190	HIS	0	0.015	0.020	35.823	0.005	0.005	0.000	0.000	0.000	0.000
102	A	191	VAL	0	0.019	0.001	38.727	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	192	GLN	0	-0.063	-0.009	40.969	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	193	VAL	0	0.085	0.027	42.645	0.001	0.001	0.000	0.000	0.000	0.000
105	A	194	ALA	0	-0.016	-0.011	45.673	0.000	0.000	0.000	0.000	0.000	0.000
106	A	195	GLU	-1	-0.884	-0.933	46.255	-0.038	-0.038	0.000	0.000	0.000	0.000
107	A	196	GLY	0	0.003	-0.006	46.755	0.000	0.000	0.000	0.000	0.000	0.000
108	A	197	GLY	0	-0.043	-0.016	48.384	0.002	0.002	0.000	0.000	0.000	0.000
109	A	198	ALA	0	-0.030	-0.002	42.950	0.001	0.001	0.000	0.000	0.000	0.000
110	A	199	PRO	0	-0.018	-0.019	42.160	0.000	0.000	0.000	0.000	0.000	0.000
111	A	200	ALA	0	0.030	0.015	43.357	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	201	GLU	-1	-0.882	-0.937	37.097	-0.055	-0.055	0.000	0.000	0.000	0.000
113	A	202	PHE	0	0.025	0.008	36.256	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	203	TYR	0	-0.039	-0.019	35.078	0.002	0.002	0.000	0.000	0.000	0.000
115	A	204	LEU	0	-0.021	-0.019	29.765	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	205	GLN	0	-0.017	-0.011	33.994	0.008	0.008	0.000	0.000	0.000	0.000
117	A	206	VAL	0	-0.041	-0.043	30.112	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	207	ASP	-1	-0.722	-0.830	33.035	-0.085	-0.085	0.000	0.000	0.000	0.000
119	A	208	ARG	1	0.932	0.963	28.261	0.151	0.151	0.000	0.000	0.000	0.000
120	A	209	PHE	0	0.014	0.005	27.088	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	210	SER	0	-0.007	-0.003	24.161	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	211	LEU	0	0.036	0.020	22.656	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	212	LEU	0	-0.018	0.000	17.240	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	213	PRO	0	0.024	0.008	15.740	0.023	0.023	0.000	0.000	0.000	0.000
125	A	214	THR	0	-0.043	-0.022	13.172	0.018	0.018	0.000	0.000	0.000	0.000
126	A	215	GLU	-1	-0.824	-0.898	15.580	-0.050	-0.050	0.000	0.000	0.000	0.000
127	A	216	GLN	0	-0.068	-0.031	15.133	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	217	PRO	0	-0.003	-0.012	16.097	0.002	0.002	0.000	0.000	0.000	0.000
129	A	218	ARG	1	0.921	0.980	19.037	0.008	0.008	0.000	0.000	0.000	0.000
130	A	219	LEU	0	-0.060	-0.018	20.135	0.012	0.012	0.000	0.000	0.000	0.000
131	A	220	ARG	1	0.924	0.955	22.467	0.010	0.010	0.000	0.000	0.000	0.000
132	A	221	VAL	0	0.014	0.027	23.739	0.003	0.003	0.000	0.000	0.000	0.000
133	A	222	PRO	0	0.004	0.014	26.755	0.005	0.005	0.000	0.000	0.000	0.000
134	A	223	GLY	0	0.050	0.038	29.324	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	224	CYS	0	0.009	-0.011	30.636	0.002	0.002	0.000	0.000	0.000	0.000
136	A	225	ASN	0	0.009	0.001	32.197	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	226	GLN	0	-0.087	-0.047	34.235	0.009	0.009	0.000	0.000	0.000	0.000
138	A	227	ASP	-1	-0.814	-0.887	32.127	-0.072	-0.072	0.000	0.000	0.000	0.000
139	A	228	LEU	0	0.024	0.006	34.646	0.000	0.000	0.000	0.000	0.000	0.000
140	A	229	ASP	-1	-0.816	-0.890	35.174	-0.065	-0.065	0.000	0.000	0.000	0.000
141	A	230	VAL	0	0.009	0.009	33.555	0.000	0.000	0.000	0.000	0.000	0.000
142	A	231	GLN	0	-0.014	-0.016	36.823	0.003	0.003	0.000	0.000	0.000	0.000
143	A	232	LYS	1	0.823	0.906	38.967	0.055	0.055	0.000	0.000	0.000	0.000
144	A	233	LYS	1	0.869	0.931	36.961	0.086	0.086	0.000	0.000	0.000	0.000
145	A	234	LEU	0	-0.006	0.011	40.118	0.000	0.000	0.000	0.000	0.000	0.000
146	A	235	TYR	0	-0.037	-0.030	41.790	0.002	0.002	0.000	0.000	0.000	0.000
147	A	236	ASP	-1	-0.946	-0.971	43.887	-0.052	-0.052	0.000	0.000	0.000	0.000
148	A	237	CYS	0	0.003	-0.009	42.412	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	238	LEU	0	-0.063	-0.028	44.937	0.001	0.001	0.000	0.000	0.000	0.000
150	A	239	GLU	-1	-0.972	-0.978	47.390	-0.035	-0.035	0.000	0.000	0.000	0.000
151	A	240	GLU	-1	-1.009	-0.980	46.931	-0.053	-0.053	0.000	0.000	0.000	0.000
152	A	241	HIS	0	-0.108	-0.052	46.218	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:90:SER)