FMO DATABASE

FMODB ID: P9M82

Calculation Name: 4OI3-A-Xray29

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OI3

Chain ID: A

ChEMBL ID:

UniProt ID: Q9FCE4

Base Structure: X-ray

Registration Date: 2018-09-06

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	148
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-644332.281099
FMO2-HF: Nuclear repulsion	607438.988557
FMO2-HF: Total energy	-36893.292542
FMO2-MP2: Total energy	-36998.189719

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.
13.93	-4.17	9.348	11.688	-2.937	-0.025

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 : -0.013

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	HIS	0	0.057	0.053	3.840	0.854	1.543	-0.007	-0.347	-0.335	0.001
4	A	4	PHE	0	-0.035	-0.015	5.414	0.208	0.208	0.000	0.000	0.000	0.000
5	A	5	MET	0	0.019	0.029	9.857	0.097	0.097	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.775	-0.860	13.447	-0.135	-0.135	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.003	-0.010	15.736	0.010	0.010	0.000	0.000	0.000	0.000
8	A	8	HIS	1	0.793	0.890	17.759	0.088	0.088	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.820	0.880	22.152	0.117	0.117	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.051	0.039	25.725	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.024	-0.011	24.979	0.008	0.008	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.005	0.014	28.446	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.012	-0.008	31.581	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.029	0.024	25.630	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.026	-0.012	29.967	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.065	0.018	27.617	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.869	-0.920	26.973	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.062	0.043	27.374	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.013	0.016	21.598	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	HIS	0	0.006	0.023	22.729	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	GLN	0	0.069	0.066	22.791	0.004	0.004	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.011	0.008	21.937	0.011	0.011	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.019	0.017	15.236	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.012	-0.012	18.278	0.029	0.029	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.007	0.009	19.893	0.019	0.019	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.739	-0.847	15.378	0.024	0.024	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.004	0.000	14.347	0.034	0.034	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.029	-0.001	16.113	0.036	0.036	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.039	-0.018	16.655	0.016	0.016	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.725	-0.842	11.516	0.219	0.219	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.993	0.994	11.288	-0.198	-0.198	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.927	-0.942	11.658	0.382	0.382	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.778	-0.857	9.905	0.386	0.386	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.061	-0.032	5.360	-0.124	-0.124	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.009	0.004	6.058	0.436	0.436	0.000	0.000	0.000	0.000
36	A	36	HIS	0	-0.045	-0.023	7.390	-0.053	-0.053	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.001	-0.011	8.909	-0.146	-0.146	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.781	-0.860	8.210	-0.462	-0.462	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.001	-0.011	12.240	0.046	0.046	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.043	0.034	15.343	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	41	TRP	0	-0.048	-0.020	15.441	0.011	0.011	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.003	-0.007	21.149	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.786	-0.851	24.193	-0.070	-0.070	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.002	-0.011	27.342	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.009	0.021	29.964	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.003	-0.005	28.657	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.017	0.016	28.671	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.023	-0.009	23.284	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.002	-0.004	20.059	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.001	0.008	18.220	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	51	CYS	0	-0.020	-0.019	14.684	0.029	0.029	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.017	0.011	10.811	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.031	-0.033	9.110	0.070	0.070	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.788	-0.863	3.043	-1.975	-1.297	0.093	-0.425	-0.346	-0.002
55	A	55	GLY	0	0.019	-0.004	4.149	0.530	0.673	0.000	-0.038	-0.104	0.000
56	A	56	PRO	0	-0.034	-0.005	2.998	-1.355	-0.921	0.203	-0.507	-0.131	-0.002
57	A	57	SER	0	0.030	0.003	3.945	-0.501	-0.525	0.000	0.006	0.017	0.000
58	A	58	ALA	0	0.089	0.038	7.156	0.077	0.077	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.972	-0.986	10.266	0.086	0.086	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.004	0.004	8.152	0.021	0.021	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.030	0.026	8.368	0.031	0.031	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.024	-0.042	10.875	0.018	0.018	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.806	0.897	11.267	-0.228	-0.228	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.011	0.025	11.809	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	HIS	1	0.792	0.865	14.751	0.035	0.035	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.963	-0.964	16.972	0.039	0.039	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.800	0.877	14.629	-0.195	-0.195	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.015	0.013	18.645	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.031	-0.001	20.450	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	HIS	0	-0.071	-0.036	18.923	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.968	0.985	18.050	0.032	0.032	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.026	-0.003	17.077	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.825	-0.913	19.010	-0.063	-0.063	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.855	-0.916	18.958	-0.151	-0.151	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.036	-0.025	11.223	0.006	0.006	0.000	0.000	0.000	0.000
76	A	76	HIS	0	-0.029	-0.005	13.930	0.007	0.007	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.780	-0.872	8.004	-1.365	-1.365	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.067	-0.044	9.976	0.137	0.137	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.008	0.007	9.189	-0.113	-0.113	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.033	-0.010	10.232	0.025	0.025	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.016	0.004	12.383	0.017	0.017	0.000	0.000	0.000	0.000
82	A	82	ALA	-1	-0.854	-0.899	14.491	-0.270	-0.270	0.000	0.000	0.000	0.000
83	A	101	HOH	0	0.022	0.016	20.400	0.007	0.007	0.000	0.000	0.000	0.000
84	A	102	HOH	0	-0.019	-0.012	12.027	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	104	HOH	0	-0.032	-0.018	28.275	0.002	0.002	0.000	0.000	0.000	0.000
86	A	105	HOH	0	-0.009	0.002	19.389	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	106	HOH	0	-0.002	0.002	8.854	0.033	0.033	0.000	0.000	0.000	0.000
88	A	107	HOH	0	-0.054	-0.046	20.173	0.005	0.005	0.000	0.000	0.000	0.000
89	A	108	HOH	0	-0.023	-0.017	31.212	0.000	0.000	0.000	0.000	0.000	0.000
90	A	109	HOH	0	-0.007	-0.007	8.237	-0.043	-0.043	0.000	0.000	0.000	0.000
91	A	110	HOH	0	-0.013	-0.015	9.861	0.052	0.052	0.000	0.000	0.000	0.000
92	A	111	HOH	0	-0.009	-0.010	8.552	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	113	HOH	0	-0.034	-0.023	24.031	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	114	HOH	0	-0.011	-0.016	14.857	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	115	HOH	0	0.022	0.007	6.999	-0.257	-0.257	0.000	0.000	0.000	0.000
96	A	117	HOH	0	-0.029	-0.027	8.114	0.081	0.081	0.000	0.000	0.000	0.000
97	A	118	HOH	0	-0.023	-0.011	14.511	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	119	HOH	0	-0.002	-0.002	20.504	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	120	HOH	0	-0.063	-0.054	27.872	0.002	0.002	0.000	0.000	0.000	0.000
100	A	121	HOH	0	-0.004	-0.011	30.892	0.001	0.001	0.000	0.000	0.000	0.000
101	A	122	HOH	0	-0.013	-0.002	15.453	0.021	0.021	0.000	0.000	0.000	0.000
102	A	123	HOH	0	-0.026	-0.017	28.891	0.001	0.001	0.000	0.000	0.000	0.000
103	A	124	HOH	0	-0.034	-0.020	12.423	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	125	HOH	0	-0.024	-0.017	10.075	0.003	0.003	0.000	0.000	0.000	0.000
105	A	126	HOH	0	-0.035	-0.024	14.435	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	127	HOH	0	-0.042	-0.032	34.407	0.001	0.001	0.000	0.000	0.000	0.000
107	A	128	HOH	0	0.002	-0.001	22.885	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	130	HOH	0	-0.040	-0.020	9.928	0.028	0.028	0.000	0.000	0.000	0.000
109	A	131	HOH	0	0.008	0.014	22.281	0.007	0.007	0.000	0.000	0.000	0.000
110	A	132	HOH	0	-0.060	-0.044	6.682	0.071	0.071	0.000	0.000	0.000	0.000
111	A	133	HOH	0	-0.038	-0.038	7.330	0.021	0.021	0.000	0.000	0.000	0.000
112	A	134	HOH	0	-0.054	-0.033	17.942	0.008	0.008	0.000	0.000	0.000	0.000
113	A	135	HOH	0	-0.007	-0.003	22.535	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	136	HOH	0	-0.034	-0.026	8.239	0.057	0.057	0.000	0.000	0.000	0.000
115	A	139	HOH	0	0.016	0.011	17.437	0.007	0.007	0.000	0.000	0.000	0.000
116	A	140	HOH	0	-0.022	-0.017	14.392	0.007	0.007	0.000	0.000	0.000	0.000
117	A	142	HOH	0	-0.010	-0.008	6.597	0.080	0.080	0.000	0.000	0.000	0.000
118	A	143	HOH	0	0.047	0.041	32.702	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	144	HOH	0	-0.057	-0.044	2.453	16.451	0.303	6.835	10.341	-1.028	-0.008
120	A	145	HOH	0	0.036	0.025	16.591	0.008	0.008	0.000	0.000	0.000	0.000
121	A	147	HOH	0	-0.027	-0.008	2.618	0.227	-3.740	2.223	2.698	-0.954	-0.014
122	A	148	HOH	0	-0.008	-0.007	31.605	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	150	HOH	0	-0.040	-0.033	26.817	0.003	0.003	0.000	0.000	0.000	0.000
124	A	152	HOH	0	-0.050	-0.046	6.495	-0.038	-0.038	0.000	0.000	0.000	0.000
125	A	153	HOH	0	0.021	0.007	26.910	0.000	0.000	0.000	0.000	0.000	0.000
126	A	154	HOH	0	-0.034	-0.032	35.549	0.000	0.000	0.000	0.000	0.000	0.000
127	A	156	HOH	0	-0.050	-0.039	21.368	0.006	0.006	0.000	0.000	0.000	0.000
128	A	161	HOH	0	-0.022	-0.013	4.067	0.435	0.530	0.001	-0.040	-0.056	0.000
129	A	163	HOH	0	-0.045	-0.030	24.398	0.003	0.003	0.000	0.000	0.000	0.000
130	A	164	HOH	0	-0.004	0.008	17.575	0.011	0.011	0.000	0.000	0.000	0.000
131	A	165	HOH	0	-0.044	-0.057	29.431	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	166	HOH	0	-0.042	-0.024	16.405	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	167	HOH	0	-0.027	-0.012	29.392	0.002	0.002	0.000	0.000	0.000	0.000
134	A	168	HOH	0	-0.055	-0.043	32.381	0.001	0.001	0.000	0.000	0.000	0.000
135	A	169	HOH	0	-0.017	-0.013	17.412	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	170	HOH	0	0.012	-0.002	21.201	0.005	0.005	0.000	0.000	0.000	0.000
137	A	172	HOH	0	-0.042	-0.024	19.612	0.010	0.010	0.000	0.000	0.000	0.000
138	A	173	HOH	0	-0.048	-0.037	30.381	0.000	0.000	0.000	0.000	0.000	0.000
139	A	174	HOH	0	-0.042	-0.021	23.018	0.002	0.002	0.000	0.000	0.000	0.000
140	A	175	HOH	0	-0.044	-0.048	16.445	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	176	HOH	0	-0.046	-0.031	19.894	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	177	HOH	0	-0.012	-0.013	22.099	0.001	0.001	0.000	0.000	0.000	0.000
143	A	178	HOH	0	-0.042	-0.021	31.468	0.001	0.001	0.000	0.000	0.000	0.000
144	A	180	HOH	0	-0.044	-0.034	12.205	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	182	HOH	0	-0.042	-0.029	14.127	0.007	0.007	0.000	0.000	0.000	0.000
146	A	185	HOH	0	-0.012	-0.018	14.778	0.000	0.000	0.000	0.000	0.000	0.000
147	B	107	HOH	0	0.028	0.017	13.871	-0.018	-0.018	0.000	0.000	0.000	0.000
148	B	110	HOH	0	-0.008	-0.009	20.848	-0.006	-0.006	0.000	0.000	0.000	0.000

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