FMO DATABASE

FMODB ID: P98K2

Calculation Name: 2IVY-A-Xray19

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IVY

Chain ID: A

ChEMBL ID:

UniProt ID: Q97YC2

Base Structure: X-ray

Registration Date: 2018-06-04

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	163
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-779933.743108
FMO2-HF: Nuclear repulsion	738229.052721
FMO2-HF: Total energy	-41704.690386
FMO2-MP2: Total energy	-41825.656322

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:ACE)

Summations of interaction energy for fragment #1(A:1: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.
1.852	2.85	-0.012	-0.471	-0.515	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.000

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	MET	0	0.002	0.023	3.848	0.618	1.616	-0.012	-0.471	-0.515	-0.001
4	A	4	LEU	0	0.013	0.026	6.889	-0.046	-0.046	0.000	0.000	0.000	0.000
5	A	5	TYR	0	-0.039	-0.039	9.296	0.013	0.013	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.011	0.012	13.049	0.032	0.032	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.009	-0.021	16.030	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.037	0.029	19.106	0.017	0.017	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.012	-0.038	22.820	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.797	-0.841	25.649	-0.080	-0.080	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.038	-0.017	26.865	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.043	0.007	31.031	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.795	-0.886	34.152	-0.073	-0.073	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.777	-0.902	33.382	-0.075	-0.075	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.013	0.045	33.071	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.009	0.006	30.662	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.831	0.928	29.045	0.075	0.075	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.038	0.019	28.082	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.891	0.950	27.932	0.105	0.105	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.000	0.008	23.456	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.021	0.015	23.482	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.973	-0.976	23.409	-0.115	-0.115	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.026	0.000	19.606	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.047	0.011	18.388	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.963	0.997	18.461	0.092	0.092	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.881	0.951	19.313	0.128	0.128	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.788	0.910	15.680	0.284	0.284	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.044	0.035	14.679	-0.057	-0.057	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.029	0.025	13.474	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.801	-0.883	14.755	-0.174	-0.174	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.800	0.897	17.512	0.108	0.108	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.029	-0.027	19.338	0.016	0.016	0.000	0.000	0.000	0.000
33	A	33	GLN	0	0.055	0.037	22.164	0.007	0.007	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.002	-0.015	25.080	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.020	0.000	25.907	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.026	0.014	20.847	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.017	-0.018	18.118	0.013	0.013	0.000	0.000	0.000	0.000
38	A	38	MET	0	-0.009	0.006	14.384	0.008	0.008	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.053	0.024	12.243	0.039	0.039	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.828	-0.886	6.701	-0.734	-0.734	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.062	-0.032	8.324	0.109	0.109	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.106	0.052	5.808	-0.069	-0.069	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.059	0.024	7.189	0.366	0.366	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.013	-0.034	9.879	0.139	0.139	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.894	0.944	9.081	0.837	0.837	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.034	0.031	11.212	0.103	0.103	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.946	0.979	12.947	0.534	0.534	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.788	-0.864	15.125	-0.234	-0.234	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.032	0.013	14.912	0.050	0.050	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.836	-0.907	17.063	-0.244	-0.244	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.012	0.002	18.993	0.035	0.035	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.029	0.016	20.537	0.028	0.028	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.003	-0.013	19.818	0.023	0.023	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.898	0.953	21.804	0.217	0.217	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.020	0.004	24.695	0.016	0.016	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.034	-0.008	24.799	0.015	0.015	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.052	0.032	27.498	0.011	0.011	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.087	-0.020	29.332	0.008	0.008	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.891	0.939	31.097	0.093	0.093	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.954	0.987	34.371	0.058	0.058	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.882	0.954	35.537	0.077	0.077	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.006	0.003	37.861	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.051	0.047	40.634	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.845	-0.897	40.497	-0.053	-0.053	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.765	-0.824	40.092	-0.055	-0.055	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.860	-0.882	36.113	-0.076	-0.076	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.850	0.883	33.004	0.075	0.075	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.022	0.013	26.900	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.003	0.005	25.894	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.021	0.006	21.597	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.015	0.009	21.194	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.003	-0.009	15.672	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.008	-0.007	16.734	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.001	0.008	11.941	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.006	0.005	12.397	0.071	0.071	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.038	0.026	10.950	-0.051	-0.051	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.775	-0.869	10.683	-0.142	-0.142	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.093	-0.057	13.064	0.021	0.021	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.046	0.018	15.291	-0.027	-0.027	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.009	0.009	15.883	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.879	0.927	14.379	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.798	-0.857	19.252	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.834	0.933	20.455	0.074	0.074	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.038	0.017	22.654	0.009	0.009	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.017	-0.014	25.080	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.012	0.014	27.682	0.007	0.007	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.043	0.019	31.371	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.009	-0.004	33.490	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.015	0.023	36.579	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	NME	0	0.014	0.022	38.684	0.000	0.000	0.000	0.000	0.000	0.000
91	A	2003	HOH	0	0.035	0.040	11.874	-0.030	-0.030	0.000	0.000	0.000	0.000
92	A	2004	HOH	0	-0.055	-0.045	8.408	-0.026	-0.026	0.000	0.000	0.000	0.000
93	A	2006	HOH	0	-0.036	-0.029	28.925	0.003	0.003	0.000	0.000	0.000	0.000
94	A	2007	HOH	0	0.003	0.002	27.749	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	2008	HOH	0	-0.028	-0.025	32.241	0.002	0.002	0.000	0.000	0.000	0.000
96	A	2009	HOH	0	-0.034	-0.030	32.524	0.001	0.001	0.000	0.000	0.000	0.000
97	A	2013	HOH	0	0.037	0.022	37.770	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	2014	HOH	0	0.011	0.005	38.294	0.000	0.000	0.000	0.000	0.000	0.000
99	A	2015	HOH	0	-0.031	-0.026	35.606	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	2016	HOH	0	0.028	0.020	38.189	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	2017	HOH	0	-0.042	-0.025	39.014	0.001	0.001	0.000	0.000	0.000	0.000
102	A	2019	HOH	0	-0.028	-0.029	31.797	0.003	0.003	0.000	0.000	0.000	0.000
103	A	2021	HOH	0	-0.025	-0.048	33.641	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	2023	HOH	0	-0.006	-0.011	28.755	0.001	0.001	0.000	0.000	0.000	0.000
105	A	2025	HOH	0	-0.008	-0.019	31.579	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	2028	HOH	0	-0.006	-0.019	23.640	0.002	0.002	0.000	0.000	0.000	0.000
107	A	2029	HOH	0	-0.004	-0.018	23.630	0.006	0.006	0.000	0.000	0.000	0.000
108	A	2032	HOH	0	-0.022	-0.013	19.731	0.006	0.006	0.000	0.000	0.000	0.000
109	A	2033	HOH	0	-0.030	-0.019	16.453	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	2034	HOH	0	0.002	0.002	20.486	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	2036	HOH	0	0.024	0.039	12.976	-0.039	-0.039	0.000	0.000	0.000	0.000
112	A	2037	HOH	0	-0.037	-0.027	13.650	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	2038	HOH	0	-0.048	-0.035	18.276	0.007	0.007	0.000	0.000	0.000	0.000
114	A	2039	HOH	0	-0.049	-0.040	19.358	0.003	0.003	0.000	0.000	0.000	0.000
115	A	2040	HOH	0	-0.014	-0.016	13.014	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	2043	HOH	0	0.024	0.017	24.446	0.002	0.002	0.000	0.000	0.000	0.000
117	A	2044	HOH	0	0.045	0.024	20.180	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	2045	HOH	0	-0.017	-0.018	19.217	0.006	0.006	0.000	0.000	0.000	0.000
119	A	2047	HOH	0	0.030	0.014	28.943	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	2048	HOH	0	-0.002	0.012	31.992	0.000	0.000	0.000	0.000	0.000	0.000
121	A	2049	HOH	0	0.028	0.015	29.207	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	2050	HOH	0	0.009	-0.003	10.991	0.020	0.020	0.000	0.000	0.000	0.000
123	A	2051	HOH	0	-0.066	-0.062	8.472	0.043	0.043	0.000	0.000	0.000	0.000
124	A	2052	HOH	0	-0.019	-0.039	10.649	-0.049	-0.049	0.000	0.000	0.000	0.000
125	A	2055	HOH	0	0.005	0.000	12.947	0.002	0.002	0.000	0.000	0.000	0.000
126	A	2056	HOH	0	-0.032	-0.022	15.106	0.009	0.009	0.000	0.000	0.000	0.000
127	A	2058	HOH	0	0.040	0.037	10.147	-0.045	-0.045	0.000	0.000	0.000	0.000
128	A	2061	HOH	0	-0.032	-0.021	18.679	0.010	0.010	0.000	0.000	0.000	0.000
129	A	2062	HOH	0	-0.026	-0.040	19.637	0.004	0.004	0.000	0.000	0.000	0.000
130	A	2063	HOH	0	-0.062	-0.049	18.917	0.011	0.011	0.000	0.000	0.000	0.000
131	A	2065	HOH	0	-0.029	-0.024	24.177	0.001	0.001	0.000	0.000	0.000	0.000
132	A	2066	HOH	0	0.023	0.011	22.552	0.001	0.001	0.000	0.000	0.000	0.000
133	A	2067	HOH	0	0.024	0.034	30.582	0.002	0.002	0.000	0.000	0.000	0.000
134	A	2068	HOH	0	-0.032	-0.030	31.325	0.003	0.003	0.000	0.000	0.000	0.000
135	A	2070	HOH	0	-0.014	-0.008	38.892	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	2071	HOH	0	-0.035	-0.026	39.536	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	2073	HOH	0	-0.012	-0.015	45.011	0.001	0.001	0.000	0.000	0.000	0.000
138	A	2074	HOH	0	-0.044	-0.037	44.383	0.000	0.000	0.000	0.000	0.000	0.000
139	A	2075	HOH	0	-0.084	-0.061	45.957	0.001	0.001	0.000	0.000	0.000	0.000
140	A	2076	HOH	0	-0.076	-0.076	44.907	0.000	0.000	0.000	0.000	0.000	0.000
141	A	2077	HOH	0	-0.026	-0.025	38.708	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	2078	HOH	0	-0.028	-0.026	43.938	0.001	0.001	0.000	0.000	0.000	0.000
143	A	2079	HOH	0	-0.044	-0.060	35.949	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	2080	HOH	0	0.007	-0.005	33.532	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	2082	HOH	0	-0.007	-0.004	30.985	0.002	0.002	0.000	0.000	0.000	0.000
146	A	2083	HOH	0	-0.029	-0.021	29.492	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	2084	HOH	0	0.039	0.018	32.661	0.002	0.002	0.000	0.000	0.000	0.000
148	A	2085	HOH	0	0.007	0.003	8.629	-0.059	-0.059	0.000	0.000	0.000	0.000
149	A	2086	HOH	0	-0.046	-0.052	14.710	0.006	0.006	0.000	0.000	0.000	0.000
150	A	2087	HOH	0	-0.066	-0.080	14.589	0.007	0.007	0.000	0.000	0.000	0.000
151	A	2088	HOH	0	0.038	0.019	8.503	0.001	0.001	0.000	0.000	0.000	0.000
152	A	2090	HOH	0	-0.008	0.005	17.523	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	2091	HOH	0	-0.005	-0.002	19.369	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	2092	HOH	0	0.038	0.030	12.187	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	2093	HOH	0	-0.062	-0.039	22.992	0.000	0.000	0.000	0.000	0.000	0.000
156	A	2094	HOH	0	0.005	0.011	19.640	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	2095	HOH	0	-0.034	-0.029	24.427	0.002	0.002	0.000	0.000	0.000	0.000
158	A	2096	HOH	0	0.043	0.025	19.911	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	2097	HOH	0	0.031	0.016	22.127	0.002	0.002	0.000	0.000	0.000	0.000
160	A	2100	HOH	0	0.028	0.019	27.272	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	2101	HOH	0	-0.046	-0.033	30.227	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	2103	HOH	0	0.000	-0.012	36.594	0.000	0.000	0.000	0.000	0.000	0.000
163	A	2105	HOH	0	-0.057	-0.039	35.721	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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